WorldWideScience

Sample records for renormalized many-body basis

  1. Effective Operators from Exact Many-Body Renormalization

    Energy Technology Data Exchange (ETDEWEB)

    Lisetskiy, A F; Kruse, M G; Barrett, B R; Navratil, P; Stetcu, I; Vary, J P

    2009-06-11

    We construct effective two-body Hamiltonians and E2 operators for the p-shell by performing 16{h_bar}{Omega} ab initio no-core shell model (NCSM) calculations for A = 5 and A = 6 nuclei and explicitly projecting the many-body Hamiltonians and E2 operator onto the 0{h_bar}{Omega} space. We then separate the effective E2 operator into one-body and two-body contributions employing the two-body valence cluster approximation. We analyze the convergence of proton and neutron valence one-body contributions with increasing model space size and explore the role of valence two-body contributions. We show that the constructed effective E2 operator can be parametrized in terms of one-body effective charges giving a good estimate of the NCSM result for heavier p-shell nuclei.

  2. Entanglement Holographic Mapping of Many-Body Localized System by Spectrum Bifurcation Renormalization Group

    Science.gov (United States)

    You, Yi-Zhuang; Qi, Xiao-Liang; Xu, Cenke

    We introduce the spectrum bifurcation renormalization group (SBRG) as a generalization of the real-space renormalization group for the many-body localized (MBL) system without truncating the Hilbert space. Starting from a disordered many-body Hamiltonian in the full MBL phase, the SBRG flows to the MBL fixed-point Hamiltonian, and generates the local conserved quantities and the matrix product state representations for all eigenstates. The method is applicable to both spin and fermion models with arbitrary interaction strength on any lattice in all dimensions, as long as the models are in the MBL phase. In particular, we focus on the 1 d interacting Majorana chain with strong disorder, and map out its phase diagram using the entanglement entropy. The SBRG flow also generates an entanglement holographic mapping, which duals the MBL state to a fragmented holographic space decorated with small blackholes.

  3. Many-body localization phase transition: A simplified strong-randomness approximate renormalization group

    Science.gov (United States)

    Zhang, Liangsheng; Zhao, Bo; Devakul, Trithep; Huse, David A.

    2016-06-01

    We present a simplified strong-randomness renormalization group (RG) that captures some aspects of the many-body localization (MBL) phase transition in generic disordered one-dimensional systems. This RG can be formulated analytically and is mathematically equivalent to a domain coarsening model that has been previously solved. The critical fixed-point distribution and critical exponents (that satisfy the Chayes inequality) are thus obtained analytically or to numerical precision. This reproduces some, but not all, of the qualitative features of the MBL phase transition that are indicated by previous numerical work and approximate RG studies: our RG might serve as a "zeroth-order" approximation for future RG studies. One interesting feature that we highlight is that the rare Griffiths regions are fractal. For thermal Griffiths regions within the MBL phase, this feature might be qualitatively correctly captured by our RG. If this is correct beyond our approximations, then these Griffiths effects are stronger than has been previously assumed.

  4. Many-body localization in one dimension as a dynamical renormalization group fixed point.

    Science.gov (United States)

    Vosk, Ronen; Altman, Ehud

    2013-02-08

    We formulate a dynamical real space renormalization group (RG) approach to describe the time evolution of a random spin-1/2 chain, or interacting fermions, initialized in a state with fixed particle positions. Within this approach we identify a many-body localized state of the chain as a dynamical infinite randomness fixed point. Near this fixed point our method becomes asymptotically exact, allowing analytic calculation of time dependent quantities. In particular, we explain the striking universal features in the growth of the entanglement seen in recent numerical simulations: unbounded logarithmic growth delayed by a time inversely proportional to the interaction strength. This is in striking contrast to the much slower entropy growth as loglogt found for noninteracting fermions with bond disorder. Nonetheless, even the interacting system does not thermalize in the long time limit. We attribute this to an infinite set of approximate integrals of motion revealed in the course of the RG flow, which become asymptotically exact conservation laws at the fixed point. Hence we identify the many-body localized state with an emergent generalized Gibbs ensemble.

  5. Temperature and magnetization-dependent band-gap renormalization and optical many-body effects in diluted magnetic semiconductors

    OpenAIRE

    2005-01-01

    We calculate the Coulomb interaction induced density, temperature and magnetization dependent many-body band-gap renormalization in a typical diluted magnetic semiconductor GaMnAs in the optimally-doped metallic regime as a function of carrier density and temperature. We find a large (about 0.1 eV) band gap renormalization which is enhanced by the ferromagnetic transition. We also calculate the impurity scattering effect on the gap narrowing. We suggest that the temperature, magnetization, an...

  6. Many-body localization and transition by density matrix renormalization group and exact diagonalization studies

    Science.gov (United States)

    Lim, S. P.; Sheng, D. N.

    2016-07-01

    A many-body localized (MBL) state is a new state of matter emerging in a disordered interacting system at high-energy densities through a disorder-driven dynamic phase transition. The nature of the phase transition and the evolution of the MBL phase near the transition are the focus of intense theoretical studies with open issues in the field. We develop an entanglement density matrix renormalization group (En-DMRG) algorithm to accurately target highly excited states for MBL systems. By studying the one-dimensional Heisenberg spin chain in a random field, we demonstrate the accuracy of the method in obtaining energy eigenstates and the corresponding statistical results of quantum states in the MBL phase. Based on large system simulations by En-DMRG for excited states, we demonstrate some interesting features in the entanglement entropy distribution function, which is characterized by two peaks: one at zero and another one at the quantized entropy S =ln2 with an exponential decay tail on the S >ln2 side. Combining En-DMRG with exact diagonalization simulations, we demonstrate that the transition from the MBL phase to the delocalized ergodic phase is driven by rare events where the locally entangled spin pairs develop power-law correlations. The corresponding phase diagram contains an intermediate or crossover regime, which has power-law spin-z correlations resulting from contributions of the rare events. We discuss the physical picture for the numerical observations in this regime, where various distribution functions are distinctly different from results deep in the ergodic and MBL phases for finite-size systems. Our results may provide new insights for understanding the phase transition in such systems.

  7. Phase behavior of charged colloids : many-body effects, charge renormalization and charge regulation

    NARCIS (Netherlands)

    Zoetekouw, Bastiaan

    2006-01-01

    The main topic of this thesis is Poisson–Boltzmann theory for suspensions of charged colloids in two of its approximations: cell-type approximations that explicitly take into account non-linear effects near the colloidal surfaces, such as charge renormalization, at the expense of neglecting any

  8. Obtaining Highly Excited Eigenstates of Many-Body Localized Hamiltonians by the Density Matrix Renormalization Group Approach.

    Science.gov (United States)

    Khemani, Vedika; Pollmann, Frank; Sondhi, S L

    2016-06-17

    The eigenstates of many-body localized (MBL) Hamiltonians exhibit low entanglement. We adapt the highly successful density-matrix renormalization group method, which is usually used to find modestly entangled ground states of local Hamiltonians, to find individual highly excited eigenstates of MBL Hamiltonians. The adaptation builds on the distinctive spatial structure of such eigenstates. We benchmark our method against the well-studied random field Heisenberg model in one dimension. At moderate to large disorder, the method successfully obtains excited eigenstates with high accuracy, thereby enabling a study of MBL systems at much larger system sizes than those accessible to exact-diagonalization methods.

  9. Tensor Renormalization of Quantum Many-Body Systems Using Projected Entangled Simplex States

    Directory of Open Access Journals (Sweden)

    Z. Y. Xie

    2014-02-01

    Full Text Available We propose a new class of tensor-network states, which we name projected entangled simplex states (PESS, for studying the ground-state properties of quantum lattice models. These states extend the pair-correlation basis of projected entangled pair states to a simplex. PESS are exact representations of the simplex solid states, and they provide an efficient trial wave function that satisfies the area law of entanglement entropy. We introduce a simple update method for evaluating the PESS wave function based on imaginary-time evolution and the higher-order singular-value decomposition of tensors. By applying this method to the spin-1/2 antiferromagnetic Heisenberg model on the kagome lattice, we obtain accurate and systematic results for the ground-state energy, which approach the lowest upper bounds yet estimated for this quantity.

  10. $\\it{Ab}$ $\\it{initio}$ nuclear many-body perturbation calculations in the Hartree-Fock basis

    CERN Document Server

    Hu, Baishan; Sun, Zhonghao; Vary, James P; Li, Tong

    2016-01-01

    Starting from realistic nuclear forces, the chiral N$^3$LO and JISP16, we have applied many-body perturbation theory (MBPT) to the structure of closed-shell nuclei, $^4$He and $^{16}$O. The two-body N$^3$LO interaction is softened by a similarity renormalization group transformation while JISP16 is adopted without renormalization. The MBPT calculations are performed within the Hartree-Fock (HF) bases. The angular momentum coupled scheme is used, which can reduce the computational task. Corrections up to the third order in energy and up to the second order in radius are evaluated. Higher-order corrections in the HF basis are small relative to the leading-order perturbative result. Using the anti-symmetrized Goldstone diagram expansions of the wave function, we directly correct the one-body density for the calculation of the radius, rather than calculate corrections to the occupation propabilities of single-particle orbits as found in other treatments. We compare our results with other methods where available a...

  11. Strongdeco: Expansion of analytical, strongly correlated quantum states into a many-body basis

    Science.gov (United States)

    Juliá-Díaz, Bruno; Graß, Tobias

    2012-03-01

    and fermions into a standard many-body basis. Operations with polynomials, determinants and permanents are the basic tools. Running time: The distributed notebook takes a couple of minutes to run.

  12. Convergence of many-body wavefunction expansions using a plane wave basis in the thermodynamic limit

    CERN Document Server

    Shepherd, James J

    2016-01-01

    Basis set incompleteness error and finite size error can manifest concurrently in systems for which the two effects are phenomenologically well-separated in length scale. When this is true, we need not necessarily remove the two sources of error simultaneously. Instead, the errors can be found and remedied in different parts of the basis set. This would be of great benefit to a method such as coupled cluster theory since the combined cost of $n_{occ}^6 n_{virt}^4$ could be separated into $n_{occ}^6$ and $n_{virt}^4$ costs with smaller prefactors. In this Communication, we present analysis on a data set due to Baardsen and coworkers, containing coupled cluster doubles energies for the 2DEG for $r_s=$ 0.5, 1.0 and 2.0 a.u.~at a wide range of basis set sizes and particle numbers. In obtaining complete basis set limit thermodynamic limit results, we find that within a small and removable error the above assertion is correct for this simple system. This approach allows for the combination of methods which separate...

  13. Basis Optimization Renormalization Group for Quantum Hamiltonian

    OpenAIRE

    Sugihara, Takanori

    2001-01-01

    We find an algorithm of numerical renormalization group for spin chain models. The essence of this algorithm is orthogonal transformation of basis states, which is useful for reducing the number of relevant basis states to create effective Hamiltonian. We define two types of rotations and combine them to create appropriate orthogonal transformation.

  14. Communication: Convergence of many-body wave-function expansions using a plane-wave basis in the thermodynamic limit

    Science.gov (United States)

    Shepherd, James J.

    2016-07-01

    Basis set incompleteness error and finite size error can manifest concurrently in systems for which the two effects are phenomenologically well-separated in length scale. When this is true, we need not necessarily remove the two sources of error simultaneously. Instead, the errors can be found and remedied in different parts of the basis set. This would be of great benefit to a method such as coupled cluster theory since the combined cost of nocc 6 nvirt 4 could be separated into nocc 6 and nvirt 4 costs with smaller prefactors. In this Communication, we present analysis on a data set due to Baardsen and co-workers, containing 2D uniform electron gas coupled cluster doubles energies for rs = 0.5, 1.0, and 2.0 a.u. at a wide range of basis set sizes and particle numbers. In obtaining complete basis set limit thermodynamic limit results, we find that within a small and removable error the above assertion is correct for this simple system. We then use this method to obtain similar results for the 3D electron gas at rs = 1.0, 2.0, and 5.0 a.u. and make comparison to the Ceperley-Alder quantum Monte Carlo results. This approach allows for the combination of methods which separately address finite size effects and basis set incompleteness error.

  15. Many-body basis-set reduction applied to the two-dimensional t-Jz model

    Science.gov (United States)

    Riera, J.; Dagotto, E.

    1993-06-01

    A simple variation of the Lanczos method is discussed. The technique is based on a systematic reduction of the size of the Hilbert space of the model under consideration, and it has many similarities with the basis-set-reduction approach recently introduced by Wenzel and Wilson in the context of quantum chemistry. As an example, the two-dimensional t-Jz model of strongly correlated electrons is studied. Accurate results for the ground-state energy can be obtained on clusters of up to 50 sites, which are unreachable by conventional Lanczos approaches. In particular, the energy of one and two holes is analyzed as a function of Jz/t. In the bulk limit, the numerical results suggest that a finite coupling Jz/t]c~0.18 is necessary to induce ``binding'' of holes in the model.

  16. Linearized tensor renormalization group approach for quantum many-body lattice systems%量子多体系统的线性张量重正化群方法

    Institute of Scientific and Technical Information of China (English)

    李伟; 苏刚

    2012-01-01

    文章简述了数值重正化群方法的历史发展,包括威耳逊(Wilson)的数值重正化群算法,S.R.White的密度矩阵重正化群方法,以及近期迅速发展的处理强关联量子系统的几种张量网络态与张量网络算法.在此基础上,文章重点介绍了作者最近提出的用于研究量子多体系统热力学性质的线性张量重正化群方法,以及该方法在一维和二维量子系统中的应用.%We review the development of numerical renormalization group methods, including Wilson's numerical renormalization group , White's density matrix renormalization group, and several recent rapidly developing tensor network state-based algorithms. Among these, particular emphasis is laid on the linearized tensor renormalization group method, which was recently proposed to accurately calculate the thermo dynamic properties of quantum many-body lattice systems, and which may have broad applications in both one- and two-dimensional quantum systems.

  17. Basis invariant measure of CP-violation and renormalization

    Directory of Open Access Journals (Sweden)

    A. Hohenegger

    2015-10-01

    Full Text Available We analyze, in the context of a simple toy model, for which renormalization schemes the CP-properties of bare Lagrangian and its finite part coincide. We show that this is the case for the minimal subtraction and on-shell schemes. The CP-properties of the theory can then be characterized by CP-odd basis invariants expressed in terms of renormalized masses and couplings. For the minimal subtraction scheme we furthermore show that in CP-conserving theories the CP-odd basis invariants are zero at any scale but are not renormalization group invariant in CP-violating ones.

  18. On the ground state calculation of a many-body system using a self-consistent basis and quasi-Monte Carlo: an application to water hexamer.

    Science.gov (United States)

    Georgescu, Ionuţ; Jitomirskaya, Svetlana; Mandelshtam, Vladimir A

    2013-11-28

    Given a quantum many-body system, the Self-Consistent Phonons (SCP) method provides an optimal harmonic approximation by minimizing the free energy. In particular, the SCP estimate for the vibrational ground state (zero temperature) appears to be surprisingly accurate. We explore the possibility of going beyond the SCP approximation by considering the system Hamiltonian evaluated in the harmonic eigenbasis of the SCP Hamiltonian. It appears that the SCP ground state is already uncoupled to all singly- and doubly-excited basis functions. So, in order to improve the SCP result at least triply-excited states must be included, which then reduces the error in the ground state estimate substantially. For a multidimensional system two numerical challenges arise, namely, evaluation of the potential energy matrix elements in the harmonic basis, and handling and diagonalizing the resulting Hamiltonian matrix, whose size grows rapidly with the dimensionality of the system. Using the example of water hexamer we demonstrate that such calculation is feasible, i.e., constructing and diagonalizing the Hamiltonian matrix in a triply-excited SCP basis, without any additional assumptions or approximations. Our results indicate particularly that the ground state energy differences between different isomers (e.g., cage and prism) of water hexamer are already quite accurate within the SCP approximation.

  19. Quantum many body systems

    Energy Technology Data Exchange (ETDEWEB)

    Rivasseau, Vincent [Paris-Sud Univ. Orsay (France). Laboratoire de Physique Theorique; Seiringer, Robert [McGill Univ., Montreal, QC (Canada). Dept. of Mathematics and Statistics; Solovej, Jan Philip [Copenhagen Univ. (Denmark). Dept. of Mathematics; Spencer, Thomas [Institute for Advanced Study, Princeton, NJ (United States). School of Mathematics

    2012-11-01

    The book is based on the lectures given at the CIME school ''Quantum many body systems'' held in the summer of 2010. It provides a tutorial introduction to recent advances in the mathematics of interacting systems, written by four leading experts in the field: V. Rivasseau illustrates the applications of constructive Quantum Field Theory to 2D interacting electrons and their relation to quantum gravity; R. Seiringer describes a proof of Bose-Einstein condensation in the Gross-Pitaevski limit and explains the effects of rotating traps and the emergence of lattices of quantized vortices; J.-P. Solovej gives an introduction to the theory of quantum Coulomb systems and to the functional analytic methods used to prove their thermodynamic stability; finally, T. Spencer explains the supersymmetric approach to Anderson localization and its relation to the theory of random matrices. All the lectures are characterized by their mathematical rigor combined with physical insights.

  20. Nuclear, particle and many body physics

    CERN Document Server

    Morse, Philip M; Feshbach, Herman

    2013-01-01

    Nuclear, Particle and Many Body Physics, Volume II, is the second of two volumes dedicated to the memory of physicist Amos de-Shalit. The contributions in this volume are a testament to the respect he earned as a physicist and of the warm and rich affection he commanded as a personal friend. The book contains 41 chapters and begins with a study on the renormalization of rational Lagrangians. Separate chapters cover the scattering of high energy protons by light nuclei; approximation of the dynamics of proton-neutron systems; the scattering amplitude for the Gaussian potential; Coulomb excitati

  1. Convergence of many-body wave-function expansions using a plane-wave basis: From homogeneous electron gas to solid state systems

    Science.gov (United States)

    Shepherd, James J.; Grüneis, Andreas; Booth, George H.; Kresse, Georg; Alavi, Ali

    2012-07-01

    Using the finite simulation-cell homogeneous electron gas (HEG) as a model, we investigate the convergence of the correlation energy to the complete-basis-set (CBS) limit in methods utilizing plane-wave wave-function expansions. Simple analytic and numerical results from second-order Møller-Plesset theory (MP2) suggest a 1/M decay of the basis-set incompleteness error where M is the number of plane waves used in the calculation, allowing for straightforward extrapolation to the CBS limit. As we shall show, the choice of basis-set truncation when constructing many-electron wave functions is far from obvious, and here we propose several alternatives based on the momentum transfer vector, which greatly improve the rate of convergence. This is demonstrated for a variety of wave-function methods, from MP2 to coupled-cluster doubles theory and the random-phase approximation plus second-order screened exchange. Finite basis-set energies are presented for these methods and compared with exact benchmarks. A transformation can map the orbitals of a general solid state system onto the HEG plane-wave basis and thereby allow application of these methods to more realistic physical problems. We demonstrate this explicitly for solid and molecular lithium hydride.

  2. Convergence of many-body wavefunction expansions using a plane wave basis: from the homogeneous electron gas to the solid state

    CERN Document Server

    Shepherd, James J; Booth, George H; Kresse, Georg; Alavi, Ali

    2012-01-01

    Using the finite simulation-cell homogeneous electron gas (HEG) as a model, we investigate the convergence of the correlation energy to the complete basis set (CBS) limit in methods utilising plane-wave wavefunction expansions. Simple analytic and numerical results from second-order M{\\o}ller-Plesset theory (MP2) suggest a 1/M decay of the basis-set incompleteness error where M is the number of plane waves used in the calculation, allowing for straightforward extrapolation to the CBS limit. As we shall show, the choice of basis set truncation when constructing many-electron wavefunctions is far from obvious, and here we propose several alternatives based on the momentum transfer vector, which greatly improve the rate of convergence. This is demonstrated for a variety of wavefunction methods, from MP2 to coupled-cluster doubles theory (CCD) and the random-phase approximation plus second-order screened exchange (RPA+SOSEX). Finite basis-set energies are presented for these methods and compared with exact benchm...

  3. Many-body fits of phase-equivalent effective interactions

    CERN Document Server

    Johnson, Calvin W

    2010-01-01

    In many-body theory it is often useful to renormalize short-distance, high-momentum components of an interaction via unitary transformations. Such transformations preserve the on-shell physical observables of the two-body system (mostly phase-shifts, hence unitarily-connected effective interactions are often called phase-equivalent), while modifying off-shell T-matrix elements influential in many-body systems. In this paper I lay out a general and systematic approach for controlling the off-shell behavior of an effective interaction, which can be adjusted to many-body properties, and present an application to trapped fermions at the unitary

  4. Many-body effects in intermolecular forces.

    Science.gov (United States)

    Elrod, M J; Saykally, R J

    1994-11-01

    The authors provide a review and literature survey of many-body effects in intermolecular forces. Topics include experimental methods, theoretical methods, many-body effects in atomic systems, and many-body effects in aqueous and nonaqueous molecular systems.

  5. Many-body interactions in quasi-freestanding graphene

    Science.gov (United States)

    Siegel, David A.; Park, Cheol-Hwan; Hwang, Choongyu; Deslippe, Jack; Fedorov, Alexei V.; Louie, Steven G.; Lanzara, Alessandra

    2011-01-01

    The Landau–Fermi liquid picture for quasiparticles assumes that charge carriers are dressed by many-body interactions, forming one of the fundamental theories of solids. Whether this picture still holds for a semimetal such as graphene at the neutrality point, i.e., when the chemical potential coincides with the Dirac point energy, is one of the long-standing puzzles in this field. Here we present such a study in quasi-freestanding graphene by using high-resolution angle-resolved photoemission spectroscopy. We see the electron–electron and electron–phonon interactions go through substantial changes when the semimetallic regime is approached, including renormalizations due to strong electron–electron interactions with similarities to marginal Fermi liquid behavior. These findings set a new benchmark in our understanding of many-body physics in graphene and a variety of novel materials with Dirac fermions. PMID:21709258

  6. Introduction to many-body physics

    CERN Document Server

    Coleman, Piers

    2015-01-01

    A modern, graduate-level introduction to many-body physics in condensed matter, this textbook explains the tools and concepts needed for a research-level understanding of the correlated behavior of quantum fluids. Starting with an operator-based introduction to the quantum field theory of many-body physics, this textbook presents the Feynman diagram approach, Green's functions and finite-temperature many body physics before developing the path integral approach to interacting systems. Special chapters are devoted to the concepts of Fermi liquid theory, broken symmetry, conduction in disordered systems, superconductivity and the physics of local-moment metals. A strong emphasis on concepts and numerous exercises make this an invaluable course book for graduate students in condensed matter physics. It will also interest students in nuclear, atomic and particle physics.

  7. Many-Body Density Matrix Theory

    Science.gov (United States)

    Tymczak, C. J.; Borysenko, Kostyantyn

    2014-03-01

    We propose a novel method for obtaining an accurate correlated ground state wave function for chemical systems beyond the Hartree-Fock level of theory. This method leverages existing linear scaling methods to accurately and easily obtain the correlated wave functions. We report on the theoretical development of this methodology, which we refer to as Many Body Density Matrix Theory. This theory has many significant advantages over existing methods. One, its computational cost is equivalent to Hartree-Fock or Density Functional theory. Two it is a variational upper bound to the exact many-body ground state energy. Three, like Hartree-Fock, it has no self-interaction. Four, it is size extensive. And five, formally is scales with the complexity of the correlations that in many cases scales linearly. We show the development of this theory and give several relevant examples.

  8. An Exactly Solvable Many-Body Model

    Science.gov (United States)

    Zettili, Nouredine; Boukahil, Abdelkrim

    2012-03-01

    We deal here with the construction of a simple many-body model that can be solved exactly. This model serves as a tool for testing the validity and accuracy of many-body approximation methods, most notably those encountered in nuclear theory. The model consists of a system of two distinguishable, one-dimensional sets fermions interacting via a schematic two-body force. We construct the Hamiltonian of the model by means of vector operators that satisfy a Lie algebra and which are the generators of an SO(2,1) group. The Hamiltonian depends on an adjustable parameter which regulates the strength of the two-body interaction. The size of the Hamiltonian's matrix is rendered finite by means of a built-in symmetry: the Hamiltonian is represented by a five-diagonal square matrix of finite size. The energy spectrum of the model is obtained by diagonalizing this matrix. The energy eigenvalues obtained from this diagonalization are exact, for we don't need to resort to any approximation in the diagonalization. This model offers a rich and flexible platform for testing quantitatively the various many-body approximation methods especially those that deal with nuclear collective motion.

  9. Classical and quantum simulations of many-body systems

    Energy Technology Data Exchange (ETDEWEB)

    Murg, Valentin

    2008-04-07

    This thesis is devoted to recent developments in the fields of classical and quantum simulations of many-body systems. We describe new classical algorithms that overcome problems apparent in conventional renormalization group and Monte Carlo methods. These algorithms make possible the detailed study of finite temperature properties of 2-D classical and 1-D quantum systems, the investigation of ground states of 2-D frustrated or fermionic systems and the analysis of time evolutions of 2-D quantum systems. Furthermore, we propose new 'analog' quantum simulators that are able to realize interesting models such as a Tonks-Girardeau gas or a frustrated spin-1/2 XY model on a trigonal lattice. These quantum simulators make use of optical lattices and trapped ions and are technically feasible. In fact, the Tonks-Girardeau gas has been realized experimentally and we provide a detailed comparison between the experimental data and the theoretical predictions. (orig.)

  10. Quantum scaling in many-body systems

    CERN Document Server

    Continentino, Mucio A

    2001-01-01

    This book on quantum phase transitions has been written by one of the pioneers in the application of scaling ideas to many-body systems - a new and exciting subject that has relevance to many areas of condensed matter and theoretical physics. One of the few books on the subject, it emphasizes strongly correlated electronic systems. Although dealing with complex problems in statistical mechanics, it does not lose sight of the experiments and the actual physical systems which motivate the theoretical work. The book starts by presenting the scaling theory of quantum critical phenomena. Critical e

  11. Many-Body Physics with Trapped Ions

    CERN Document Server

    Schneider, Christian; Schaetz, Tobias

    2011-01-01

    Direct experimental access to some of the most intriguing quantum phenomena is not granted due to the lack of precise control of the relevant parameters in their naturally intricate environment. Their simulation on conventional computers is impossible, since quantum behaviour arising with superposition states or entanglement is not efficiently translatable into the classical language. However, one could gain deeper insight into complex quantum dynamics by experimentally simulating the quantum behaviour of interest in another quantum system, where the relevant parameters and interactions can be controlled and robust effects detected sufficiently well. We report on the progress in experimentally simulating quantum many-body physics with trapped ions.

  12. A Many-Body RAGE Theorem

    Science.gov (United States)

    Lampart, Jonas; Lewin, Mathieu

    2015-12-01

    We prove a generalized version of the RAGE theorem for N-body quantum systems. The result states that only bound states of systems with {0 ≤slant n ≤slant N} particles persist in the long time average. The limit is formulated by means of an appropriate weak topology for many-body systems, which was introduced by the second author in a previous work, and is based on reduced density matrices. This topology is connected to the weak-* topology of states on the algebras of canonical commutation or anti-commutation relations, and we give a formulation of our main result in this setting.

  13. Scattering approach to quantum transport and many body effects

    Science.gov (United States)

    Pichard, Jean-Louis; Freyn, Axel

    2010-12-01

    We review a series of works discussing how the scattering approach to quantum transport developed by Landauer and Buttiker for one body elastic scatterers can be extended to the case where electron-electron interactions act inside the scattering region and give rise to many body scattering. Firstly, we give an exact numerical result showing that at zero temperature a many body scatterer behaves as an effective one body scatterer, with an interaction dependent transmission. Secondly, we underline that this effective scatterer depends on the presence of external scatterers put in its vicinity. The implications of this non local scattering are illustrated studying the conductance of a quantum point contact where electrons interact with a scanning gate microscope. Thirdly, using the numerical renormalization group developed by Wilson for the Kondo problem, we study a double dot spinless model with an inter-dot interaction U and inter-dot hopping td, coupled to leads by hopping terms tc. We show that the quantum conductance as a function of td is given by a universal function, independently of the values of U and tc, if one measures td in units of a characteristic scale τ(U,tc). Mapping the double dot system without spin onto a single dot Anderson model with spin and magnetic field, we show that τ(U,tc) = 2TK, where TK is the Kondo temperature of the Anderson model.

  14. Non-equilibrium many body dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Creutz, M.; Gyulassy, M.

    1997-09-22

    This Riken BNL Research Center Symposium on Non-Equilibrium Many Body Physics was held on September 23-25, 1997 as part of the official opening ceremony of the Center at Brookhaven National Lab. A major objective of theoretical work at the center is to elaborate on the full spectrum of strong interaction physics based on QCD, including the physics of confinement and chiral symmetry breaking, the parton structure of hadrons and nuclei, and the phenomenology of ultra-relativistic nuclear collisions related to the up-coming experiments at RHIC. The opportunities and challenges of nuclear and particle physics in this area naturally involve aspects of the many body problem common to many other fields. The aim of this symposium was to find common theoretical threads in the area of non-equilibrium physics and modern transport theories. The program consisted of invited talks on a variety topics from the fields of atomic, condensed matter, plasma, astrophysics, cosmology, and chemistry, in addition to nuclear and particle physics. Separate abstracts have been indexed into the database for contributions to this workshop.

  15. Many-body quantum interference on hypercubes

    Science.gov (United States)

    Dittel, Christoph; Keil, Robert; Weihs, Gregor

    2017-03-01

    Beyond the regime of distinguishable particles, many-body quantum interferences influence quantum transport in an intricate manner. However, symmetries of the single-particle transformation matrix alleviate this complexity and even allow the analytic formulation of suppression laws, which predict final states to occur with a vanishing probability due to total destructive interference. Here we investigate the symmetries of hypercube graphs and their generalisations with arbitrary identical subgraphs on all vertices. We find that initial many-particle states, which are invariant under self-inverse symmetries of the hypercube, lead to a large number of suppressed final states. The condition for suppression is determined solely by the initial symmetry, while the fraction of suppressed states is given by the number of independent symmetries of the initial state. Our findings reveal new insights into particle statistics for ensembles of indistinguishable bosons and fermions and may represent a first step towards many-particle quantum protocols in higher-dimensional structures.

  16. Symmetry constraints on many-body localization

    Science.gov (United States)

    Potter, Andrew C.; Vasseur, Romain

    2016-12-01

    We derive general constraints on the existence of many-body localized (MBL) phases in the presence of global symmetries, and show that MBL is not possible with symmetry groups that protect multiplets (e.g., all non-Abelian symmetry groups). Based on simple representation theoretic considerations, we derive general Mermin-Wagner-type principles governing the possible alternative fates of nonequilibrium dynamics in isolated, strongly disordered quantum systems. Our results rule out the existence of MBL symmetry-protected topological phases with non-Abelian symmetry groups, as well as time-reversal symmetry-protected electronic topological insulators, and in fact all fermion topological insulators and superconductors in the 10-fold way classification. Moreover, extending our arguments to systems with intrinsic topological order, we rule out MBL phases with non-Abelian anyons as well as certain classes of symmetry-enriched topological orders.

  17. EDITORIAL: Focus on Quantum Information and Many-Body Theory

    Science.gov (United States)

    Eisert, Jens; Plenio, Martin B.

    2010-02-01

    Quantum many-body models describing natural systems or materials and physical systems assembled piece by piece in the laboratory for the purpose of realizing quantum information processing share an important feature: intricate correlations that originate from the coherent interaction between a large number of constituents. In recent years it has become manifest that the cross-fertilization between research devoted to quantum information science and to quantum many-body physics leads to new ideas, methods, tools, and insights in both fields. Issues of criticality, quantum phase transitions, quantum order and magnetism that play a role in one field find relations to the classical simulation of quantum systems, to error correction and fault tolerance thresholds, to channel capacities and to topological quantum computation, to name but a few. The structural similarities of typical problems in both fields and the potential for pooling of ideas then become manifest. Notably, methods and ideas from quantum information have provided fresh approaches to long-standing problems in strongly correlated systems in the condensed matter context, including both numerical methods and conceptual insights. Focus on quantum information and many-body theory Contents TENSOR NETWORKS Homogeneous multiscale entanglement renormalization ansatz tensor networks for quantum critical systems M Rizzi, S Montangero, P Silvi, V Giovannetti and Rosario Fazio Concatenated tensor network states R Hübener, V Nebendahl and W Dür Entanglement renormalization in free bosonic systems: real-space versus momentum-space renormalization group transforms G Evenbly and G Vidal Finite-size geometric entanglement from tensor network algorithms Qian-Qian Shi, Román Orús, John Ove Fjærestad and Huan-Qiang Zhou Characterizing symmetries in a projected entangled pair state D Pérez-García, M Sanz, C E González-Guillén, M M Wolf and J I Cirac Matrix product operator representations B Pirvu, V Murg, J I Cirac

  18. Exploring many body interactions with Raman spectroscopy

    Science.gov (United States)

    Tian, Yao

    Many-body interactions are cornerstones of contemporary solid state physics research. Especially, phonon related interactions such as phonon-phonon coupling, spin-phonon coupling and electron-phonon coupling constantly present new challenges. To study phonon related many-body interactions, temperature dependent Raman spectroscopy is employed. Firstly, a new design and construction of a Raman microscope aimed at high collection eciency, positional and thermal stability is discussed. The application of the home-built Raman microscope is shown in the context of two types of novel materials; Cr2Ge2Te6 (spin-phonon coupling) and Bi2Te3-xSex (phonon-phonon coupling). Cr2Ge2Te6 is one of the rare class of ferromagnetic semiconductors and recent thermal transport studies suggest the spin and lattice are strongly coupled in its cousin compound Cr2Si2Te6. In this work, the spin-phonon coupling in Cr2Ge2Te6 has been revealed in multiple ways: we observed a split of two phonon modes due to the breaking of time reversal symmetry; the anomalous hardening of an additional three modes; and a dramatic enhancement of the phonon lifetimes. It is well-known that the phonon-phonon interaction plays a signicant role in determining the thermal transport properties of thermoelectrics. A comprehensive study of the phonon dynamics of Bi2Te3-xSex has been performed. We found that the unusual temperature dependence of dierent phonon modes originates from both cubic and quartic anharmonicity. These results are consistent with the resonance bonding mechanism, suggesting that the resonance bonding may be a common feature for conventional thermoelectrics. In the Raman spectra of Bi2Te2Se, the origin of the extra Raman feature has been debated for decades. Through a temperature dependent Raman study, we were able to prove the feature is generated by a Te-Se antisite induced local mode. The anomalous linewidth of the local mode as well as the anharmonic behavior were explained through a statistical

  19. Many-body localization in infinite chains

    Science.gov (United States)

    Enss, T.; Andraschko, F.; Sirker, J.

    2017-01-01

    We investigate the phase transition between an ergodic and a many-body localized phase in infinite anisotropic spin-1 /2 Heisenberg chains with binary disorder. Starting from the Néel state, we analyze the decay of antiferromagnetic order ms(t ) and the growth of entanglement entropy Sent(t ) during unitary time evolution. Near the phase transition we find that ms(t ) decays exponentially to its asymptotic value ms(∞ ) ≠0 in the localized phase while the data are consistent with a power-law decay at long times in the ergodic phase. In the localized phase, ms(∞ ) shows an exponential sensitivity on disorder with a critical exponent ν ˜0.9 . The entanglement entropy in the ergodic phase grows subballistically, Sent(t ) ˜tα , α ≤1 , with α varying continuously as a function of disorder. Exact diagonalizations for small systems, on the other hand, do not show a clear scaling with system size and attempts to determine the phase boundary from these data seem to overestimate the extent of the ergodic phase.

  20. Many-body approximations for atomic binding energies

    CERN Document Server

    Schuster, Micah D; Staker, Joshua T

    2011-01-01

    We benchmark three approximations for the many-body problem -- the Hartree-Fock, projected Hartree-Fock, and random phase approximations -- against full numerical configuration-interaction calculations of the electronic structure of atoms, from Li through to Ne. Each method uses exactly the same input, i.e., the same single-particle basis and Coulomb matrix elements, so any differences are strictly due to the approximation itself. Although it consistently overestimates the ground state binding energy, the random phase approximation has the smallest overall errors; furthermore, we suggest it may be useful as a method for efficient optimization of single-particle basis functions.

  1. Many-body approach to electronic excitations concepts and applications

    CERN Document Server

    Bechstedt, Friedhelm

    2015-01-01

    The many-body-theoretical basis and applications of theoretical spectroscopy of condensed matter, e.g. crystals, nanosystems, and molecules are unified in one advanced text for readers from graduate students to active researchers in the field. The theory is developed from first principles including fully the electron-electron interaction and spin interactions. It is based on the many-body perturbation theory, a quantum-field-theoretical description, and Green's functions. The important expressions for ground states as well as electronic single-particle and pair excitations are explained. Based on single-particle and two-particle Green's functions, the Dyson and Bethe-Salpeter equations are derived. They are applied to calculate spectral and response functions. Important spectra are those which can be measured using photoemission/inverse photoemission, optical spectroscopy, and electron energy loss/inelastic X-ray spectroscopy. Important approximations are derived and discussed in the light of selected computa...

  2. Revised scaling variables in systems with many-body interactions

    Science.gov (United States)

    Goldstein, Raymond E.; Parola, Alberto

    1987-06-01

    Thermodynamic perturbation theory and the Kirkwood-Salsburg correlation function identities are used to study nearest-neighbor lattice gases with certain weak symmetry-breaking many-body interactions. It is shown that such systems may be mapped onto symmetric models by the introduction of suitable effective interactions and a shifted chemical potential, both of which depend explicitly on the temperature and fugacity of the original model. In the critical region, such a thermodynamic-state dependence implies the existence of a thermal scaling field which depends on the bare chemical potential, and this ``field mixing'' leads to a breakdown in the classical law of the rectilinear diameter. These results give a microscopic interpretation to a field-theoretic renormalization-group analysis which derives such a diameter singularity from the presence of terms cubic and higher in the order parameter and its gradients in an asymmetric Landau-Ginzburg-Wilson Hamiltonian. For a primarily repulsive three-body potential like the Axilrod-Teller interaction in classical insulating fluids, and in comparison with recent experiments, the analysis correctly describes the observed trends in the critical and near-critical behavior of the diameters with increasing particle polarizability.

  3. Critical Properties of the Many-Body Localization Transition

    Science.gov (United States)

    Khemani, Vedika; Lim, S. P.; Sheng, D. N.; Huse, David A.

    2017-04-01

    The transition from a many-body localized phase to a thermalizing one is a dynamical quantum phase transition that lies outside the framework of equilibrium statistical mechanics. We provide a detailed study of the critical properties of this transition at finite sizes in one dimension. We find that the entanglement entropy of small subsystems looks strongly subthermal in the quantum critical regime, which indicates that it varies discontinuously across the transition as the system size is taken to infinity, even though many other aspects of the transition look continuous. We also study the variance of the half-chain entanglement entropy, which shows a peak near the transition, and find substantial variation in the entropy across eigenstates of the same sample. Furthermore, the sample-to-sample variations in this quantity are strongly growing and are larger than the intrasample variations. We posit that these results are consistent with a picture in which the transition to the thermal phase is driven by an eigenstate-dependent sparse resonant "backbone" of long-range entanglement, which just barely gains enough strength to thermalize the system on the thermal side of the transition as the system size is taken to infinity. This discontinuity in a global quantity—the presence of a fully functional bath—in turn implies a discontinuity even for local properties. We discuss how this picture compares with existing renormalization group treatments of the transition.

  4. Classical simulation of quantum many-body systems

    Science.gov (United States)

    Huang, Yichen

    Classical simulation of quantum many-body systems is in general a challenging problem for the simple reason that the dimension of the Hilbert space grows exponentially with the system size. In particular, merely encoding a generic quantum many-body state requires an exponential number of bits. However, condensed matter physicists are mostly interested in local Hamiltonians and especially their ground states, which are highly non-generic. Thus, we might hope that at least some physical systems allow efficient classical simulation. Starting with one-dimensional (1D) quantum systems (i.e., the simplest nontrivial case), the first basic question is: Which classes of states have efficient classical representations? It turns out that this question is quantitatively related to the amount of entanglement in the state, for states with "little entanglement'' are well approximated by matrix product states (a data structure that can be manipulated efficiently on a classical computer). At a technical level, the mathematical notion for "little entanglement'' is area law, which has been proved for unique ground states in 1D gapped systems. We establish an area law for constant-fold degenerate ground states in 1D gapped systems and thus explain the effectiveness of matrix-product-state methods in (e.g.) symmetry breaking phases. This result might not be intuitively trivial as degenerate ground states in gapped systems can be long-range correlated. Suppose an efficient classical representation exists. How can one find it efficiently? The density matrix renormalization group is the leading numerical method for computing ground states in 1D quantum systems. However, it is a heuristic algorithm and the possibility that it may fail in some cases cannot be completely ruled out. Recently, a provably efficient variant of the density matrix renormalization group has been developed for frustration-free 1D gapped systems. We generalize this algorithm to all (i.e., possibly frustrated) 1D

  5. Statistically preferred basis of an open quantum system: its relation to the eigenbasis of a renormalized self-Hamiltonian.

    Science.gov (United States)

    He, Lewei; Wang, Wen-Ge

    2014-02-01

    We study the problem of the basis of an open quantum system, under a quantum chaotic environment, which is preferred in view of its stationary reduced density matrix (RDM), that is, the basis in which the stationary RDM is diagonal. It is shown that, under an initial condition composed of sufficiently many energy eigenstates of the total system, such a basis is given by the eigenbasis of a renormalized self-Hamiltonian of the system, in the limit of large Hilbert space of the environment. Here, the renormalized self-Hamiltonian is given by the unperturbed self-Hamiltonian plus a certain average of the interaction Hamiltonian over the environmental degrees of freedom. Numerical simulations performed in two models, both with the kicked rotor as the environment, give results consistent with the above analytical predictions.

  6. Near exact excited states of the carbon dimer in a quadruple-zeta basis using a general non-Abelian density matrix renormalization group algorithm

    CERN Document Server

    Sharma, Sandeep

    2014-01-01

    We extend our previous work [J. Chem. Phys, \\textbf{136}, 124121], which described a spin-adapted (SU(2) symmetry) density matrix renormalization group (DMRG) algorithm, to additionally utilize general non-Abelian point group symmetries. A key strength of the present formulation is that the requisite tensor operators are not hard-coded for each symmetry group, but are instead generated on the fly using the appropriate Clebsch-Gordan coefficients. This allows our single implementation to easily enable (or disable) any non-Abelian point group symmetry (including SU(2) spin symmetry). We use our implementation to compute the ground state potential energy curve of the C$_2$ dimer in the cc-pVQZ basis set (with a frozen-core), corresponding to a Hilbert space dimension of 10$^{12}$ many-body states. While our calculated energy lies within the 0.3 mE$_h$ error bound of previous initiator full configuration interaction quantum Monte Carlo (i-FCIQMC) and correlation energy extrapolation by intrinsic scaling (CEEIS) c...

  7. Factorization in large-scale many-body calculations

    CERN Document Server

    Johnson, Calvin W; Krastev, Plamen G

    2013-01-01

    One approach for solving interacting many-fermion systems is the configuration-interaction method, also sometimes called the interacting shell model, where one finds eigenvalues of the Hamiltonian in a many-body basis of Slater determinants (antisymmeterized products of single-particle wavefunctions). The resulting Hamiltonian matrix is typically very sparse, but for large systems the nonzero matrix elements can nonetheless require terabytes or more of storage. An alternate algorithm, applicable to a broad class of systems with symmetry, in our case rotational invariance, is to exactly factorize both the basis and the interaction using additive/multiplicative quantum numbers; such an algorithm can reduce the storage requirements by an order of magnitude or more. We discuss factorization in general as well as in the context of a specific configuration-interaction code, BIGSTICK, which runs both on serial and parallel machines.

  8. Encoding the structure of many-body localization with matrix product operators

    Science.gov (United States)

    Pekker, David; Clark, Bryan K.

    2017-01-01

    Anderson insulators are noninteracting disordered systems which have localized single-particle eigenstates. The interacting analog of Anderson insulators are the many-body localized (MBL) phases. The spectrum of the many-body eigenstates of an Anderson insulator is efficiently represented as a set of product states over the single-particle modes. We show that product states over matrix product operators of small bond dimension is the corresponding efficient description of the spectrum of an MBL insulator. In this language all of the many-body eigenstates are encoded by matrix product states (i.e., density matrix renormalization group wave functions) consisting of only two sets of low bond dimension matrices per site: the Gi matrices corresponding to the local ground state on site i and the Ei matrices corresponding to the local excited state. All 2n eigenstates can be generated from all possible combinations of these sets of matrices.

  9. Many-body delocalization with random vector potentials

    Science.gov (United States)

    Cheng, Chen; Mondaini, Rubem

    2016-11-01

    We study the ergodic properties of excited states in a model of interacting fermions in quasi-one-dimensional chains subjected to a random vector potential. In the noninteracting limit, we show that arbitrarily small values of this complex off-diagonal disorder trigger localization for the whole spectrum; the divergence of the localization length in the single-particle basis is characterized by a critical exponent ν which depends on the energy density being investigated. When short-range interactions are included, the localization is lost, and the system is ergodic regardless of the magnitude of disorder in finite chains. Our numerical results suggest a delocalization scheme for arbitrary small values of interactions. This finding indicates that the standard scenario of the many-body localization cannot be obtained in a model with random gauge fields.

  10. Projection techniques to approach the nuclear many-body problem

    Science.gov (United States)

    Sun, Yang

    2016-04-01

    Our understanding of angular-momentum-projection goes beyond quantum-number restoration for symmetry-violated states. The angular-momentum-projection method can be viewed as an efficient way of truncating the shell-model space which is otherwise too large to handle. It defines a transformation from the intrinsic system, where dominant excitation modes in the low-energy region are identified with the concept of spontaneous symmetry breaking, to the laboratory frame with well-organized configuration states according to excitations. An energy-dictated, physically-guided shell-model truncation can then be carried out within the projected space and the Hamiltonian is thereby diagonalized in a compact basis. The present article reviews the theory of angular-momentum-projection applied in the nuclear many-body problem. Angular momentum projection emerges naturally if a deformed state is treated quantum-mechanically. To demonstrate how different physical problems in heavy, deformed nuclei can be efficiently described with different truncation schemes, we introduce the projected shell model and show examples of calculation in a basis with axial symmetry, a basis with triaxiality, and a basis with both quasiparticle and phonon excitations. Technical details of how to calculate the projected matrix elements and how to build a workable model with the projection techniques are given in the appendix.

  11. Introducing many-body physics using atomic spectroscopy

    CERN Document Server

    Krebs, Dietrich; Santra, Robin

    2013-01-01

    Atoms constitute relatively simple many-body systems, making them suitable objects for developing an understanding of basic aspects of many-body physics. Photoabsorption spectroscopy is a prominent method to study the electronic structure of atoms and the inherent many-body interactions. In this article the impact of many-body effects on well-known spectroscopic features such as Rydberg series, Fano resonances, Cooper minima, and giant resonances is studied, and related many-body phenomena in other fields are outlined. To calculate photoabsorption cross sections the time-dependent configuration interaction singles (TDCIS) model is employed. The conceptual clearness of TDCIS in combination with the compactness of atomic systems allows for a pedagogical introduction to many-body phenomena.

  12. High precision module for Chaos Many-Body Engine

    CERN Document Server

    Grossu, I V; Felea, D; Jipa, Al

    2014-01-01

    In this paper we present a C# high precision relativistic many-body module integrated with Chaos Many-Body Engine. As a direct application, we used it for estimating the butterfly effect involved by the gravitational force in a specific nuclear relativistic collision toy-model.

  13. Many-body localization transition in random quantum spin chains with long-range interactions

    Science.gov (United States)

    Moure, N.; Haas, S.; Kettemann, S.

    2015-07-01

    While there are well-established methods to study delocalization transitions of single particles in random systems, it remains a challenging problem how to characterize many-body delocalization transitions. Here, we use a generalized real-space renormalization group technique to study the anisotropic Heisenberg model with long-range interactions, decaying with a power α, which are generated by placing spins at random positions along the chain. This method permits a large-scale finite-size scaling analysis. We examine the full distribution function of the excitation energy gap from the ground state and observe a crossover with decreasing α. At αc the full distribution coincides with a critical function. Thereby, we find strong evidence for the existence of a many-body localization transition in disordered antiferromagnetic spin chains with long-range interactions.

  14. Mixed s-sourcery: Building many-body states using bubbles of Nothing

    CERN Document Server

    Swingle, Brian

    2016-01-01

    In arXiv:1407.8203, we introduced the idea of s-sourcery, a general formalism for building many-body quantum ground states using renormalization-group-inspired quantum circuits. Here we define a generalized notion of s-sourcery that applies to mixed states, and study its properties and applicability. We prove a number of theorems establishing the prevalence of mixed s-source fixed points. For our examples we focus on thermal states of local Hamiltonians. Thermal double states (also called thermofield double states) and the machinery of approximate conditional independence are used heavily in the constructions.

  15. Ab initio many-body calculations of the 4He photo-absorption cross section

    CERN Document Server

    Schuster, Micah D; Johnson, Calvin W; Jurgenson, Eric D; Navratil, Petr

    2013-01-01

    A major goal of nuclear theory is to make quantitative calculations of low-energy nuclear observables starting from microscopic internucleon forces. Computationally, this is complicated by the large model spaces needed to reach convergence in many-body approaches, such as the no-core shell model (NCSM). In recent years, the similarity renormalization group (SRG) has provided a powerful and versatile means to soften interactions for ab initio structure calculations, thus leading to convergence within smaller model spaces. Here we compute the 4He total photo absorption cross section and study, for the first time, the consistency of the SRG approach in a continuum observable.

  16. Real-space decoupling transformation for quantum many-body systems.

    Science.gov (United States)

    Evenbly, G; Vidal, G

    2014-06-06

    We propose a real-space renormalization group method to explicitly decouple into independent components a many-body system that, as in the phenomenon of spin-charge separation, exhibits separation of degrees of freedom at low energies. Our approach produces a branching holographic description of such systems that opens the path to the efficient simulation of the most entangled phases of quantum matter, such as those whose ground state violates a boundary law for entanglement entropy. As in the coarse-graining transformation of Vidal [Phys. Rev. Lett. 99, 220405 (2007).

  17. Finding Matrix Product State Representations of Highly Excited Eigenstates of Many-Body Localized Hamiltonians

    Science.gov (United States)

    Yu, Xiongjie; Pekker, David; Clark, Bryan K.

    2017-01-01

    A key property of many-body localized Hamiltonians is the area law entanglement of even highly excited eigenstates. Matrix product states (MPS) can be used to efficiently represent low entanglement (area law) wave functions in one dimension. An important application of MPS is the widely used density matrix renormalization group (DMRG) algorithm for finding ground states of one-dimensional Hamiltonians. Here, we develop two algorithms, the shift-and-invert MPS (SIMPS) and excited state DMRG which find highly excited eigenstates of many-body localized Hamiltonians. Excited state DMRG uses a modified sweeping procedure to identify eigenstates, whereas SIMPS applies the inverse of the shifted Hamiltonian to a MPS multiple times to project out the targeted eigenstate. To demonstrate the power of these methods, we verify the breakdown of the eigenstate thermalization hypothesis in the many-body localized phase of the random field Heisenberg model, show the saturation of entanglement in the many-body localized phase, and generate local excitations.

  18. Many-body localization due to random interactions

    Science.gov (United States)

    Sierant, Piotr; Delande, Dominique; Zakrzewski, Jakub

    2017-02-01

    The possibility of observing many-body localization of ultracold atoms in a one-dimensional optical lattice is discussed for random interactions. In the noninteracting limit, such a system reduces to single-particle physics in the absence of disorder, i.e., to extended states. In effect, the observed localization is inherently due to interactions and is thus a genuine many-body effect. In the system studied, many-body localization manifests itself in a lack of thermalization visible in temporal propagation of a specially prepared initial state, in transport properties, in the logarithmic growth of entanglement entropy, and in statistical properties of energy levels.

  19. Exploring the many-body localization transition in two dimensions

    Science.gov (United States)

    Choi, Jae-yoon; Hild, Sebastian; Zeiher, Johannes; Schauß, Peter; Rubio-Abadal, Antonio; Yefsah, Tarik; Khemani, Vedika; Huse, David A.; Bloch, Immanuel; Gross, Christian

    2016-06-01

    A fundamental assumption in statistical physics is that generic closed quantum many-body systems thermalize under their own dynamics. Recently, the emergence of many-body localized systems has questioned this concept and challenged our understanding of the connection between statistical physics and quantum mechanics. Here we report on the observation of a many-body localization transition between thermal and localized phases for bosons in a two-dimensional disordered optical lattice. With our single-site-resolved measurements, we track the relaxation dynamics of an initially prepared out-of-equilibrium density pattern and find strong evidence for a diverging length scale when approaching the localization transition. Our experiments represent a demonstration and in-depth characterization of many-body localization in a regime not accessible with state-of-the-art simulations on classical computers.

  20. Investigation of many-body forces in krypton and xenon

    Science.gov (United States)

    Salacuse, J. J.; Egelstaff, P. A.

    1988-10-01

    The simplicity of the state dependence at relatively high temperatures of the many-body potential contribution to the pressure and energy has been pointed out previously [J. Ram and P. A. Egelstaff, J. Phys. Chem. Liq. 14, 29 (1984); A. Teitsima and P. A. Egelstaff, Phys. Rev. A 21, 367 (1980)]. In this paper, we investigate how far these many-body potential terms may be represented by simple models in the case of krypton on the 423-, 273-, 190-, and 150-K isotherms, and xenon on the 170-, 210-, and 270-K isotherms. At the higher temperatures the best agreement is found for the mean-field type of theory, and some consequences are pointed out. On the lower isotherms a state point is found where the many-body energy vanishes, and large departures from mean-field behavior are observed. This is attributed to the influence of short-ranged many-body forces.

  1. Hilbert-Glass Transition: New Universality of Temperature-Tuned Many-Body Dynamical Quantum Criticality

    Directory of Open Access Journals (Sweden)

    David Pekker

    2014-03-01

    Full Text Available We study a new class of unconventional critical phenomena that is characterized by singularities only in dynamical quantities and has no thermodynamic signatures. One example of such a transition is the recently proposed many-body localization-delocalization transition, in which transport coefficients vanish at a critical temperature with no singularities in thermodynamic observables. Describing this purely dynamical quantum criticality is technically challenging as understanding the finite-temperature dynamics necessarily requires averaging over a large number of matrix elements between many-body eigenstates. Here, we develop a real-space renormalization group method for excited states that allows us to overcome this challenge in a large class of models. We characterize a specific example: the 1 D disordered transverse-field Ising model with generic interactions. While thermodynamic phase transitions are generally forbidden in this model, using the real-space renormalization group method for excited states we find a finite-temperature dynamical transition between two localized phases. The transition is characterized by nonanalyticities in the low-frequency heat conductivity and in the long-time (dynamic spin correlation function. The latter is a consequence of an up-down spin symmetry that results in the appearance of an Edwards-Anderson-like order parameter in one of the localized phases.

  2. Renormalization of myoglobin-ligand binding energetics by quantum many-body effects

    CERN Document Server

    Weber, Cedric; O'Regan, David D; Payne, Mike C

    2014-01-01

    We carry out a first-principles atomistic study of the electronic mechanisms of ligand binding and discrimination in the myoglobin protein. Electronic correlation effects are taken into account using one of the most advanced methods currently available, namely a linear-scaling density functional theory (DFT) approach wherein the treatment of localized iron 3d electrons is further refined using dynamical mean-field theory (DMFT). This combination of methods explicitly accounts for dynamical and multi-reference quantum physics, such as valence and spin fluctuations, of the 3d electrons, whilst treating a significant proportion of the protein (more than 1000 atoms) with density functional theory. The computed electronic structure of the myoglobin complexes and the nature of the Fe-O2 bonding are validated against experimental spectroscopic observables. We elucidate and solve a long standing problem related to the quantum-mechanical description of the respiration process, namely that DFT calculations predict a st...

  3. Measuring entanglement entropy in a quantum many-body system.

    Science.gov (United States)

    Islam, Rajibul; Ma, Ruichao; Preiss, Philipp M; Tai, M Eric; Lukin, Alexander; Rispoli, Matthew; Greiner, Markus

    2015-12-01

    Entanglement is one of the most intriguing features of quantum mechanics. It describes non-local correlations between quantum objects, and is at the heart of quantum information sciences. Entanglement is now being studied in diverse fields ranging from condensed matter to quantum gravity. However, measuring entanglement remains a challenge. This is especially so in systems of interacting delocalized particles, for which a direct experimental measurement of spatial entanglement has been elusive. Here, we measure entanglement in such a system of itinerant particles using quantum interference of many-body twins. Making use of our single-site-resolved control of ultracold bosonic atoms in optical lattices, we prepare two identical copies of a many-body state and interfere them. This enables us to directly measure quantum purity, Rényi entanglement entropy, and mutual information. These experiments pave the way for using entanglement to characterize quantum phases and dynamics of strongly correlated many-body systems.

  4. Mathematical methods of many-body quantum field theory

    CERN Document Server

    Lehmann, Detlef

    2004-01-01

    Mathematical Methods of Many-Body Quantum Field Theory offers a comprehensive, mathematically rigorous treatment of many-body physics. It develops the mathematical tools for describing quantum many-body systems and applies them to the many-electron system. These tools include the formalism of second quantization, field theoretical perturbation theory, functional integral methods, bosonic and fermionic, and estimation and summation techniques for Feynman diagrams. Among the physical effects discussed in this context are BCS superconductivity, s-wave and higher l-wave, and the fractional quantum Hall effect. While the presentation is mathematically rigorous, the author does not focus solely on precise definitions and proofs, but also shows how to actually perform the computations.Presenting many recent advances and clarifying difficult concepts, this book provides the background, results, and detail needed to further explore the issue of when the standard approximation schemes in this field actually work and wh...

  5. Many-body diffusion algorithm for interacting harmonic fermions

    Science.gov (United States)

    Luczak, F.; Brosens, F.; Devreese, J. T.; Lemmens, L. F.

    1999-09-01

    A new quantum Monte Carlo algorithm is presented to numerically implement the recently developed many-body diffusion approach for identical particles. For fermions, the procedure avoids the sign problem by defining a set of independent stochastic diffusion processes. Based on a symmetry analysis of both the free density matrix and the potential, the total random process is restricted to a well-defined state space with absorbing or reflecting boundary conditions. The absorption rate of the walkers at absorbing boundaries contributes substantially to the ground-state energy. The feasibility of the many-body diffusion algorithm is illustrated by its application to interacting harmonic fermions.

  6. Many Body Diffusion and Interacting Electrons in a Harmonic Confinement

    Science.gov (United States)

    Luczak, F.; Brosens, F.; Devreese, J. T.; Lemmens, L. F.

    2001-06-01

    We present numerically exact energy estimates for two-dimensional electrons in a parabolic confinement. By application of an extension of the recently introduced many-body diffusion algorithm, the ground-state energies are simulated very efficiently. The new algorithm relies on partial antisymmetrization under permutation of particle coordinates. A comparison is made with earlier theoretical results for that system.

  7. Ultracold atoms for simulation of many body quantum systems

    Science.gov (United States)

    Hutchinson, David A. W.

    2017-01-01

    Feynman famously proposed simulating quantum physics using other, better controlled, quantum systems. This vision is now a reality within the realm of ultracold atomic physics. We discuss how these systems can be used to simulate many body physics, concentrating the Berezinskii-Kosterlitz-Thouless transition in 2D physics and the role of disorder.

  8. Computational Nuclear Quantum Many-Body Problem: The UNEDF Project

    CERN Document Server

    Bogner, Scott; Carlson, Joseph A; Engel, Jonathan; Fann, George; Furnstahl, Richard J; Gandolfi, Stefano; Hagen, Gaute; Horoi, Mihai; Johnson, Calvin W; Kortelainen, Markus; Lusk, Ewing; Maris, Pieter; Nam, Hai Ah; Navratil, Petr; Nazarewicz, Witold; Ng, Esmond G; Nobre, Gustavo P A; Ormand, Erich; Papenbrock, Thomas; Pei, Junchen; Pieper, Steven C; Quaglioni, Sofia; Roche, Kenneth J; Sarich, Jason; Schunck, Nicolas; Sosonkina, Masha; Terasaki, Jun; Thompson, Ian J; Vary, James P; Wild, Stefan M

    2013-01-01

    The UNEDF project was a large-scale collaborative effort that applied high-performance computing to the nuclear quantum many-body problem. UNEDF demonstrated that close associations among nuclear physicists, mathematicians, and computer scientists can lead to novel physics outcomes built on algorithmic innovations and computational developments. This review showcases a wide range of UNEDF science results to illustrate this interplay.

  9. Molecular Interactions with Many-Body Perturbation Theory.

    Science.gov (United States)

    1981-09-11

    Medcine , Ne. York, York, June 4, 1979. R. J. Bartlett, "Many-Body Perturbation Thery", Aarhus University, Aarhus, Denmark, June 18, 1979. R. J. Bartlett...editor can be accepted for speedy publication. Permission is granted to authors of scientific articles and books to quote from this journal provided

  10. Interferometric measurement of many-body topological invariants using polarons

    Science.gov (United States)

    Grusdt, Fabian; Yao, Norman; Abanin, Dmitry; Demler, Eugene

    2014-05-01

    We present a scheme for the direct detection of many-body topological invariants in ultra cold quantum gases in optical lattices. We generalize single-particle interferometric schemes developed for the detection of topologically non-trivial band structures [Atala et al., Nature Physics 9, 795 (2013)] by coupling a spin-1/2 impurity to a (topological) excitation of an interacting many-body system. Performing Ramsey interferometry in combination with Bloch oscillations of the resulting polaronic particle allows to directly detect the many body-topological invariant. In particular we consider adiabatic Thouless pumps in the super-lattice Bose-Hubbard model, which transport a quantized amount of particles across a one-dimensional lattice. In the presence of inter-atomic interactions this quantized current is given by a many-body Chern number, which can be measured using our protocol. These systems also support symmetry-protected topological phases, the invariants of which can be obtained from our protocol as well.

  11. Understanding quantum work in a quantum many-body system.

    Science.gov (United States)

    Wang, Qian; Quan, H T

    2017-03-01

    Based on previous studies in a single-particle system in both the integrable [Jarzynski, Quan, and Rahav, Phys. Rev. X 5, 031038 (2015)2160-330810.1103/PhysRevX.5.031038] and the chaotic systems [Zhu, Gong, Wu, and Quan, Phys. Rev. E 93, 062108 (2016)1539-375510.1103/PhysRevE.93.062108], we study the the correspondence principle between quantum and classical work distributions in a quantum many-body system. Even though the interaction and the indistinguishability of identical particles increase the complexity of the system, we find that for a quantum many-body system the quantum work distribution still converges to its classical counterpart in the semiclassical limit. Our results imply that there exists a correspondence principle between quantum and classical work distributions in an interacting quantum many-body system, especially in the large particle number limit, and further justify the definition of quantum work via two-point energy measurements in quantum many-body systems.

  12. Q-deformed algebras and many-body physics

    Energy Technology Data Exchange (ETDEWEB)

    Galetti, D.; Lunardi, J.T.; Pimentel, B.M. [Instituto de Fisica Teorica (IFT), Sao Paulo, SP (Brazil); Lima, C.L. [Sao Paulo Univ., SP (Brazil). Inst. de Fisica

    1995-11-01

    A review is presented of some applications of q-deformed algebras to many-body systems. The rotational and pairing nuclear problems will be discussed in the context of q-deformed algebras, before presenting a more microscopically based application of q-deformed concepts to many-fermion systems. (author). 30 refs., 5 figs.

  13. Iterative variational approach to finite many-body systems

    NARCIS (Netherlands)

    Sambataro, M.; Gambacurta, D.; Lo Monaco, L.

    2011-01-01

    A procedure is discussed that searches for the best description of the eigenstates of a Hamiltonian of a finite quantum many-body system in terms of a selected set of physically relevant configurations. The procedure resorts to iterative sequences of diagonalizations in spaces of very reduced size.

  14. Relativistic multireference many-body perturbation theory calculations on Au64+ - Au69+ ions

    Energy Technology Data Exchange (ETDEWEB)

    Vilkas, M J; Ishikawa, Y; Trabert, E

    2006-03-31

    Many-body perturbation theory (MBPT) calculations are an adequate tool for the description of the structure of highly charged multi-electron ions and for the analysis of their spectra. They demonstrate this by way of a re-investigation of n=3, {Delta}n=0 transitions in the EUV spectra of Na-, Mg-, Al-like, and Si-like ions of Au that have been obtained previously by heavy-ion accelerator based beam-foil spectroscopy. They discuss the evidence and propose several revisions on the basis of the multi-reference many-body perturbation theory calculations of Ne- through P-like ions of Au.

  15. Introduction to modern methods of quantum many-body theory and their applications

    CERN Document Server

    Fantoni, Stefano; Krotscheck, Eckhard S

    2002-01-01

    This invaluable book contains pedagogical articles on the dominant nonstochastic methods of microscopic many-body theories - the methods of density functional theory, coupled cluster theory, and correlated basis functions - in their widest sense. Other articles introduce students to applications of these methods in front-line research, such as Bose-Einstein condensates, the nuclear many-body problem, and the dynamics of quantum liquids. These keynote articles are supplemented by experimental reviews on intimately connected topics that are of current relevance. The book addresses the striking l

  16. Irreducible many-body correlations in topologically ordered systems

    Science.gov (United States)

    Liu, Yang; Zeng, Bei; Zhou, D. L.

    2016-02-01

    Topologically ordered systems exhibit large-scale correlation in their ground states, which may be characterized by quantities such as topological entanglement entropy. We propose that the concept of irreducible many-body correlation (IMC), the correlation that cannot be implied by all local correlations, may also be used as a signature of topological order. In a topologically ordered system, we demonstrate that for a part of the system with holes, the reduced density matrix exhibits IMCs which become reducible when the holes are removed. The appearance of these IMCs then represents a key feature of topological phase. We analyze the many-body correlation structures in the ground state of the toric code model in external magnetic fields, and show that the topological phase transition is signaled by the IMCs.

  17. Logarithmic entanglement lightcone in many-body localized systems

    Science.gov (United States)

    Deng, Dong-Ling; Li, Xiaopeng; Pixley, J. H.; Wu, Yang-Le; Das Sarma, S.

    2017-01-01

    We theoretically study the response of a many-body localized system to a local quench from a quantum information perspective. We find that the local quench triggers entanglement growth throughout the whole system, giving rise to a logarithmic lightcone. This saturates the modified Lieb-Robinson bound for quantum information propagation in many-body localized systems previously conjectured based on the existence of local integrals of motion. In addition, near the localization-delocalization transition, we find that the final states after the local quench exhibit volume-law entanglement. We also show that the local quench induces a deterministic orthogonality catastrophe for highly excited eigenstates, where the typical wave-function overlap between the pre- and postquench eigenstates decays exponentially with the system size.

  18. Quasi-Many-Body Localization in Translation-Invariant Systems

    Science.gov (United States)

    Yao, N. Y.; Laumann, C. R.; Cirac, J. I.; Lukin, M. D.; Moore, J. E.

    2016-12-01

    We examine localization phenomena associated with generic, high entropy, states of a translation-invariant, one-dimensional spin ladder. At early times, we find slow growth of entanglement entropy consistent with the known phenomenology of many-body localization in disordered, interacting systems. At intermediate times, however, anomalous diffusion sets in, leading to full spin polarization decay on an exponentially activated time scale. We identify a single length scale which parametrically controls both the spin transport times and the apparent divergence of the susceptibility to spin glass ordering. Ultimately, at the latest times, the exponentially slow anomalous diffusion gives way to diffusive thermal behavior. We dub the intermediate dynamical behavior, which persists over many orders of magnitude in time, quasi-many-body localization.

  19. Periodically driven ergodic and many-body localized quantum systems

    Energy Technology Data Exchange (ETDEWEB)

    Ponte, Pedro [Perimeter Institute for Theoretical Physics, Waterloo, ON N2L 2Y5 (Canada); Department of Physics and Astronomy, University of Waterloo, ON N2L 3G1 (Canada); Chandran, Anushya [Perimeter Institute for Theoretical Physics, Waterloo, ON N2L 2Y5 (Canada); Papić, Z., E-mail: zpapic@perimeterinstitute.ca [Perimeter Institute for Theoretical Physics, Waterloo, ON N2L 2Y5 (Canada); Institute for Quantum Computing, Waterloo, ON N2L 3G1 (Canada); Abanin, Dmitry A. [Perimeter Institute for Theoretical Physics, Waterloo, ON N2L 2Y5 (Canada); Institute for Quantum Computing, Waterloo, ON N2L 3G1 (Canada)

    2015-02-15

    We study dynamics of isolated quantum many-body systems whose Hamiltonian is switched between two different operators periodically in time. The eigenvalue problem of the associated Floquet operator maps onto an effective hopping problem. Using the effective model, we establish conditions on the spectral properties of the two Hamiltonians for the system to localize in energy space. We find that ergodic systems always delocalize in energy space and heat up to infinite temperature, for both local and global driving. In contrast, many-body localized systems with quenched disorder remain localized at finite energy. We support our conclusions by numerical simulations of disordered spin chains. We argue that our results hold for general driving protocols, and discuss their experimental implications.

  20. General many-body formalism for composite quantum particles.

    Science.gov (United States)

    Combescot, M; Betbeder-Matibet, O

    2010-05-21

    This Letter provides a formalism capable of exactly treating Pauli blocking between n-fermion particles. This formalism is based on an operator algebra made of commutators and anticommutators which contrasts with the usual scalar formalism of Green functions developed half a century ago for elementary quantum particles. We also provide the diagrams which visualize the very specific many-body physics induced by fermion exchanges between composite quantum particles.

  1. 0{sup +} ground state dominance in many-body systems

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Yu-Min [Southeast Univ., Dept. of Physics, Nanjing (China); Arima, Akito [The House of Councilors, Tokyo (Japan); Yoshinaga, Naotaka [Saitama Univ., Physics Dept., Saitama (Japan)

    2002-12-01

    We propose a simple approach to predict the angular momentum I ground states (Ig.s.) probabilities of many-body systems without diagonalization of the hamiltonian using random interactions. It is suggested that the 0g.s. dominance in boson systems and even valence nucleon systems is not given by the model space as previously assumed, but by specific two-body interactions. (author)

  2. Few-body correlations in many-body physics

    Energy Technology Data Exchange (ETDEWEB)

    Barth, Marcus

    2015-12-01

    In this thesis, various systems are analyzed in parameter regimes where the few-body aspects are dominant over the many-body behavior. Using the Operator Product Expansion from Quantum Field Theory, exact relations for observables of the electron gas as well as two-dimensional Fermi gases are derived. In addition, properties of both two-dimensional and three-dimensional cold quantum gases at small to moderate degeneracy are determined by means of a diagrammatic virial expansion.

  3. Entanglement replication in driven dissipative many-body systems.

    Science.gov (United States)

    Zippilli, S; Paternostro, M; Adesso, G; Illuminati, F

    2013-01-25

    We study the dissipative dynamics of two independent arrays of many-body systems, locally driven by a common entangled field. We show that in the steady state the entanglement of the driving field is reproduced in an arbitrarily large series of inter-array entangled pairs over all distances. Local nonclassical driving thus realizes a scale-free entanglement replication and long-distance entanglement distribution mechanism that has immediate bearing on the implementation of quantum communication networks.

  4. Efficient variational diagonalization of fully many-body localized Hamiltonians

    Science.gov (United States)

    Pollmann, Frank; Khemani, Vedika; Cirac, J. Ignacio; Sondhi, S. L.

    2016-07-01

    We introduce a variational unitary matrix product operator based variational method that approximately finds all the eigenstates of fully many-body localized one-dimensional Hamiltonians. The computational cost of the variational optimization scales linearly with system size for a fixed depth of the UTN ansatz. We demonstrate the usefulness of our approach by considering the Heisenberg chain in a strongly disordered magnetic field for which we compare the approximation to exact diagonalization results.

  5. Many-Body Electronic Structure of Curium metal

    Science.gov (United States)

    Toropova, Antonina; Haule, Kristjan; Kotliar, Gabriel

    2006-03-01

    We report computer-based simulations for the many-body electronic structure of Curium metal. Cm belongs to the actinide series and has a half-filled shell with seven 5f electrons. As a function of pressure, curium exhibits five different crystallographic phases. At low temperatures all phases demonstrate either antiferromagnetic or ferrimagnetic ordering. In this study we perform LDA+DMFT calculations for the antiferromagnetic state of high-pressure fcc modification of Curium metal.

  6. Emergent equilibrium in many-body optical bistability

    Science.gov (United States)

    Foss-Feig, M.; Niroula, P.; Young, J. T.; Hafezi, M.; Gorshkov, A. V.; Wilson, R. M.; Maghrebi, M. F.

    2017-04-01

    Many-body systems constructed of quantum-optical building blocks can now be realized in experimental platforms ranging from exciton-polariton fluids to ultracold Rydberg gases, establishing a fascinating interface between traditional many-body physics and the driven-dissipative, nonequilibrium setting of cavity QED. At this interface, the standard techniques and intuitions of both fields are called into question, obscuring issues as fundamental as the role of fluctuations, dimensionality, and symmetry on the nature of collective behavior and phase transitions. Here, we study the driven-dissipative Bose-Hubbard model, a minimal description of numerous atomic, optical, and solid-state systems in which particle loss is countered by coherent driving. Despite being a lattice version of optical bistability, a foundational and patently nonequilibrium model of cavity QED, the steady state possesses an emergent equilibrium description in terms of a classical Ising model. We establish this picture by making new connections between traditional techniques from many-body physics (functional integrals) and quantum optics (the system-size expansion). To lowest order in a controlled expansion—organized around the experimentally relevant limit of weak interactions—the full quantum dynamics reduces to nonequilibrium Langevin equations, which support a phase transition described by model A of the Hohenberg-Halperin classification. Numerical simulations of the Langevin equations corroborate this picture, revealing that canonical behavior associated with the Ising model manifests readily in simple experimental observables.

  7. Geometric methods for nonlinear many-body quantum systems

    CERN Document Server

    Lewin, Mathieu

    2010-01-01

    Geometric techniques have played an important role in the seventies, for the study of the spectrum of many-body Schr\\"odinger operators. In this paper we provide a formalism which also allows to study nonlinear systems. We start by defining a weak topology on many-body states, which appropriately describes the physical behavior of the system in the case of lack of compactness, that is when some particles are lost at infinity. We provide several important properties of this topology and use them to provide a simple proof of the famous HVZ theorem in the repulsive case. In a second step we recall the method of geometric localization in Fock space as proposed by Derezi\\'nski and G\\'erard, and we relate this tool to our weak topology. We then provide several applications. We start by studying the so-called finite-rank approximation which consists in imposing that the many-body wavefunction can be expanded using finitely many one-body functions. We thereby emphasize geometric properties of Hartree-Fock states and ...

  8. Probing many-body localization with neural networks

    Science.gov (United States)

    Schindler, Frank; Regnault, Nicolas; Neupert, Titus

    2017-06-01

    We show that a simple artificial neural network trained on entanglement spectra of individual states of a many-body quantum system can be used to determine the transition between a many-body localized and a thermalizing regime. Specifically, we study the Heisenberg spin-1/2 chain in a random external field. We employ a multilayer perceptron with a single hidden layer, which is trained on labeled entanglement spectra pertaining to the fully localized and fully thermal regimes. We then apply this network to classify spectra belonging to states in the transition region. For training, we use a cost function that contains, in addition to the usual error and regularization parts, a term that favors a confident classification of the transition region states. The resulting phase diagram is in good agreement with the one obtained by more conventional methods and can be computed for small systems. In particular, the neural network outperforms conventional methods in classifying individual eigenstates pertaining to a single disorder realization. It allows us to map out the structure of these eigenstates across the transition with spatial resolution. Furthermore, we analyze the network operation using the dreaming technique to show that the neural network correctly learns by itself the power-law structure of the entanglement spectra in the many-body localized regime.

  9. Theoretical Methods in the Non-Equilibrium Quantum Mechanics of Many Bodies

    Science.gov (United States)

    2011-01-01

    function in real time GR (t) = ∫ dω 2π e−iωtGR (ω) ≈ e−it(ξα+ΣR)+tΣI (2.19) From here we see that the inclusion of many-body interactions renormalizes the...equilibrium with a bath at zero temperature. Following [63], we write the total Hamiltonian as Ĥ = Ĥ0 + V̂ where Ĥ0 is a “ bare ” Hamiltonian for...averaged over the known ground state |φ0〉 of the bare Hamiltonian. Gα,α′ (t, t ′) = −i〈Tâ † α (t) âα′ (t ′) Ŝ (∞,−∞)〉0 〈φ0|TŜ (∞,−∞) |φ0〉 (4.8) In

  10. Random matrices, symmetries, and many-body states

    CERN Document Server

    Johnson, Calvin W

    2011-01-01

    All nuclei with even numbers of protons and of neutrons have ground states with zero angular momentum. This is ascribed to the pairing force between nucleons, but simulations with random interactions suggest a much broader many-body phenomenon. In this Letter I project out random Hermitian matrices that have good quantum numbers and, computing the width of the Hamiltonian in subspaces, find ground states dominated by low quantum numbers, e.g. J=0. Furthermore I find odd-$Z$, odd-$N$ systems with isospin conservation have relatively fewer J=0 ground states.

  11. Meson Structure in a Relativistic Many-Body Approach

    CERN Document Server

    Llanes-Estrada, F J; Llanes-Estrada, Felipe J.; Cotanch, Stephen R.

    2000-01-01

    Results from an extensive relativistic many-body analysis utilizing a realistic effective QCD Hamiltonian are presented for the meson spectrum. A comparative numerical study of the BCS, TDA and RPA treatments provides new, significant insight into the condensate structure of the vacuum, the chiral symmetry governance of the pion and the meson spin, orbital and flavor mass splitting contributions. In contrast to a previous glueball application, substantial quantitative differences are computed between TDA and RPA for the light quark sector with the pion emerging as a Goldstone boson only in the RPA.

  12. Many-Body Theory of the Electroweak Nuclear Response

    CERN Document Server

    Benhar, Omar

    2008-01-01

    After a brief review of the theoretical description of nuclei based on nonrelativistic many-body theory and realistic hamiltonians, these lectures focus on its application to the analysis of the electroweak response. Special emphasis is given to electron-nucleus scattering, whose experimental study has provided a wealth of information on nuclear structure and dynamics, exposing the limitations of the shell model. The extension of the formalism to the case of neutrino-nucleus interactions, whose quantitative understanding is required to reduce the systematic uncertainty of neutrino oscillation experiments, is also discussed.

  13. Experimental quantum simulation of entanglement in many-body systems.

    Science.gov (United States)

    Zhang, Jingfu; Wei, Tzu-Chieh; Laflamme, Raymond

    2011-07-01

    We employ a nuclear magnetic resonance (NMR) quantum information processor to simulate the ground state of an XXZ spin chain and measure its NMR analog of entanglement, or pseudoentanglement. The observed pseudoentanglement for a small-size system already displays a singularity, a signature which is qualitatively similar to that in the thermodynamical limit across quantum phase transitions, including an infinite-order critical point. The experimental results illustrate a successful approach to investigate quantum correlations in many-body systems using quantum simulators.

  14. Experimental Quantum Simulation of Entanglement in Many-body Systems

    CERN Document Server

    Zhang, Jingfu; Laflamme, Raymond

    2011-01-01

    We employ a nuclear magnetic resonance (NMR) quantum information processor to simulate the ground state of an XXZ spin chain and measure its NMR analog of entanglement, or pseudo-entanglement. The observed pseudo-entanglement for a small system size already displays singularity, a signature which is qualitatively similar to that in thermodynamical limit across quantum phase transitions, including an infinite-order critical point. The experimental results illustrate a successful approach to investigate quantum correlations in many-body systems using quantum simulators.

  15. Quantum power functional theory for many-body dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Schmidt, Matthias, E-mail: Matthias.Schmidt@uni-bayreuth.de [Theoretische Physik II, Physikalisches Institut, Universität Bayreuth, D-95440 Bayreuth (Germany)

    2015-11-07

    We construct a one-body variational theory for the time evolution of nonrelativistic quantum many-body systems. The position- and time-dependent one-body density, particle current, and time derivative of the current act as three variational fields. The generating (power rate) functional is minimized by the true current time derivative. The corresponding Euler-Lagrange equation, together with the continuity equation for the density, forms a closed set of one-body equations of motion. Space- and time-nonlocal one-body forces are generated by the superadiabatic contribution to the functional. The theory applies to many-electron systems.

  16. General theory of many body localized systems coupled to baths

    OpenAIRE

    Nandkishore, Rahul; Gopalakrishnan, Sarang

    2016-01-01

    We consider what happens when a many body localized system is coupled to a heat bath. Unlike previous works, we do not restrict ourselves to the limit where the bath is large and effectively Markovian, nor to the limit where back action on the bath is negligible. We identify limits where the effect of the bath can be captured by classical noise, and limits where it cannot. We also identify limits in which the bath delocalizes the system, as well as limits in which the system localizes the bat...

  17. Methods of Computer Algebra and the Many Bodies Algebra

    Science.gov (United States)

    Grebenikov, E. A.; Kozak-Skoworodkina, D.; Yakubiak, M.

    2001-07-01

    The monograph concerns with qualitative methoids in n>3 bodies restricted problems by methods of computer algebra. The book consists of 4 chapters. The first two chapters contain the theory of homographic solutions in the many bodies problem. Other two chapters concern with Lyapunov stability of new solutions of differential equations based on KAM -theory. The computer method of the Birkhoff's normalisation method of the hamiltonians for the restricted 4, 5, 6, and 7 bodies is presented in detail. The book is designed for scientific researchers, doctorants, and students of the Physical-Mathematical departments. It could be used as well in University courses of qualitative theory of differential equations.

  18. Fundamentals of many-body physics principles and methods

    CERN Document Server

    Nolting, Wolfgang

    2009-01-01

    This textbook addresses the special physics of many-particle systems, especially those dominated by correlation effects. It develops modern methods to treat such systems and demonstrates their application through numerous appropriate exercises, mainly from the field of solid state physics. The book is written in a tutorial style appropriate for those who want to learn many-body theory and eventually to use this to do research work in this field. The exercises, together with full solutions for evaluating one's performance, help to deepen understanding of the main aspects of many-particle systems.

  19. Prediction of quantum many-body chaos in protactinium atom

    CERN Document Server

    Viatkina, A V; Flambaum, V V

    2016-01-01

    Energy level spectrum of protactinium atom (Pa, Z=91) is simulated with a CI calculation. Levels belonging to the separate manifolds of a given total angular momentum and parity $J^\\pi$ exhibit distinct properties of many-body quantum chaos. Moreover, an extremely strong enhancement of small perturbations takes place. As an example, effective three-electron interaction is investigated and found to play a significant role in the system. Chaotic properties of the eigenstates allow one to develop a statistical theory and predict probabilities of different processes in chaotic systems.

  20. Many-body methods in agent-based epidemic models

    CERN Document Server

    Nakamura, Gilberto M

    2016-01-01

    The susceptible-infected-susceptible (SIS) agent-based model is usually employed in the investigation of epidemics. The model describes a Markov process for a single communicable disease among susceptible (S) and infected (I) agents. However, the disease spreading forecasting is often restricted to numerical simulations, while analytic formulations lack both general results and perturbative approaches since they are subjected to asymmetric time generators. Here, we discuss perturbation theory, approximations and application of many-body techniques in epidemic models in the framework for squared norm of probability vector $|P(t)| ^2$, in which asymmetric time generators are replaced by their symmetric counterparts.

  1. Signatures of many-body localization in the dynamics of two-site entanglement

    Science.gov (United States)

    Iemini, Fernando; Russomanno, Angelo; Rossini, Davide; Scardicchio, Antonello; Fazio, Rosario

    2016-12-01

    We are able to detect clear signatures of dephasing—a distinct trait of many-body localization (MBL)—via the dynamics of two-site entanglement, quantified through the concurrence. Using the protocol implemented by M. Schreiber et al. [Science 349, 842 (2015), 10.1126/science.aaa7432], we show that in the MBL phase the average two-site entanglement decays in time as a power law, while in the Anderson localized phase it tends to a plateau. The power-law exponent is not universal and displays a clear dependence on the interaction strength. This behavior is also qualitatively different from the ergodic phase, where the two-site entanglement decays exponentially. All the results are obtained by means of time-dependent density matrix renormalization-group simulations and further corroborated by analytical calculations on an effective model. Two-site entanglement has been measured in cold atoms: our analysis paves the way for the first direct experimental test of many-body dephasing in the MBL phase.

  2. On the possibility of many-body localization in a doped Mott insulator

    Science.gov (United States)

    He, Rong-Qiang; Weng, Zheng-Yu

    2016-01-01

    Many-body localization (MBL) is currently a hot issue of interacting systems, in which quantum mechanics overcomes thermalization of statistical mechanics. Like Anderson localization of non-interacting electrons, disorders are usually crucial in engineering the quantum interference in MBL. For translation invariant systems, however, the breakdown of eigenstate thermalization hypothesis due to a pure many-body quantum effect is still unclear. Here we demonstrate a possible MBL phenomenon without disorder, which emerges in a lightly doped Hubbard model with very strong interaction. By means of density matrix renormalization group numerical calculation on a two-leg ladder, we show that whereas a single hole can induce a very heavy Nagaoka polaron, two or more holes will form bound pair/droplets which are all localized excitations with flat bands at low energy densities. Consequently, MBL eigenstates of finite energy density can be constructed as composed of these localized droplets spatially separated. We further identify the underlying mechanism for this MBL as due to a novel ‘Berry phase’ of the doped Mott insulator, and show that by turning off this Berry phase either by increasing the anisotropy of the model or by hand, an eigenstate transition from the MBL to a conventional quasiparticle phase can be realized. PMID:27752064

  3. Finite-temperature second-order many-body perturbation theory revisited

    CERN Document Server

    Santra, Robin

    2016-01-01

    We present an algebraic, nondiagrammatic derivation of finite-temperature second-order many-body perturbation theory [FT-MBPT(2)], using techniques and concepts accessible to theoretical chemical physicists. We give explicit expressions not just for the grand potential but particularly for the mean energy of an interacting many-electron system. The framework presented is suitable for computing the energy of a finite or infinite system in contact with a heat and particle bath at finite temperature and chemical potential. FT-MBPT(2) may be applied if the system, at zero temperature, may be described using standard (i.e., zero-temperature) second-order many-body perturbation theory [ZT-MBPT(2)] for the energy. We point out that in such a situation, FT-MBPT(2) reproduces, in the zero-temperature limit, the energy computed within ZT-MBPT(2). In other words, the difficulty that has been referred to as the Kohn--Luttinger conundrum, does not occur. We comment, in this context, on a "renormalization" scheme recently ...

  4. Theory of the Many-Body Localization Transition in One-Dimensional Systems

    Directory of Open Access Journals (Sweden)

    Ronen Vosk

    2015-09-01

    Full Text Available We formulate a theory of the many-body localization transition based on a novel real-space renormalization group (RG approach. The results of this theory are corroborated and intuitively explained with a phenomenological effective description of the critical point and of the “badly conducting” state found near the critical point on the delocalized side. The theory leads to the following sharp predictions: (i The delocalized state established near the transition is a Griffiths phase, which exhibits subdiffusive transport of conserved quantities and sub-ballistic spreading of entanglement. The anomalous diffusion exponent α<1/2 vanishes continuously at the critical point. The system does thermalize in this Griffiths phase. (ii The many-body localization transition is controlled by a new kind of infinite-randomness RG fixed point, where the broadly distributed scaling variable is closely related to the eigenstate entanglement entropy. Dynamically, the entanglement grows as ∼logt at the critical point, as it does in the localized phase. (iii In the vicinity of the critical point, the ratio of the entanglement entropy to the thermal entropy and its variance (and, in fact, all moments are scaling functions of L/ξ, where L is the length of the system and ξ is the correlation length, which has a power-law divergence at the critical point.

  5. The many-body expansion combined with neural networks

    Science.gov (United States)

    Yao, Kun; Herr, John E.; Parkhill, John

    2017-01-01

    Fragmentation methods such as the many-body expansion (MBE) are a common strategy to model large systems by partitioning energies into a hierarchy of decreasingly significant contributions. The number of calculations required for chemical accuracy is still prohibitively expensive for the ab initio MBE to compete with force field approximations for applications beyond single-point energies. Alongside the MBE, empirical models of ab initio potential energy surfaces have improved, especially non-linear models based on neural networks (NNs) which can reproduce ab initio potential energy surfaces rapidly and accurately. Although they are fast, NNs suffer from their own curse of dimensionality; they must be trained on a representative sample of chemical space. In this paper we examine the synergy of the MBE and NN's and explore their complementarity. The MBE offers a systematic way to treat systems of arbitrary size while reducing the scaling problem of large systems. NN's reduce, by a factor in excess of 106, the computational overhead of the MBE and reproduce the accuracy of ab initio calculations without specialized force fields. We show that for a small molecule extended system like methanol, accuracy can be achieved with drastically different chemical embeddings. To assess this we test a new chemical embedding which can be inverted to predict molecules with desired properties. We also provide our open-source code for the neural network many-body expansion, Tensormol.

  6. Giant many-body effects in liquid ammonia absorption spectrum

    Science.gov (United States)

    Ziaei, Vafa; Bredow, Thomas

    2016-11-01

    In the present work, we accurately calculate the absorption spectrum of liquid ammonia up to 13 eV using many-body perturbation approach. The electronic bandgap of liquid NH3 is perfectly described as the combination of density functional theory, Coulomb-hole screened exchange, and G0W0 approximation to the electronic self-energy, yielding a direct gap (Γ → Γ) of 7.71 eV, fully consistent with the experimentally measured gap from photo-emission spectroscopy. With respect to the NH3 optical properties, the entire spectrum in particular the low lying first absorption band is extremely affected by electron-hole interactions, leading to a fundamental redistribution of spectral weights of the independent-particle spectrum. Three well separated but broad main peaks are identified at 7.0, 9.8, and 11.8 eV with steadily increasing intensities in excellent agreement with the experimental data. Furthermore, we observe a giant net blue-shift of the first absorption peak of about 1.4 eV from gaseous to liquid phase as the direct consequence of many-body effects, allowing the associated liquid ammonia absorption band exciton to delocalize and feel more effectively the repulsion effects imposed by the surrounding solvent shells. Further, the spectrum is insensitive to the coupling of resonant and anti-resonant contributions. Concerning electronic response structure of liquid NH3, it is most sensitive to excitations at energies lower than its electronic gap.

  7. Quantum simulations and many-body physics with light.

    Science.gov (United States)

    Noh, Changsuk; Angelakis, Dimitris G

    2017-01-01

    In this review we discuss the works in the area of quantum simulation and many-body physics with light, from the early proposals on equilibrium models to the more recent works in driven dissipative platforms. We start by describing the founding works on Jaynes-Cummings-Hubbard model and the corresponding photon-blockade induced Mott transitions and continue by discussing the proposals to simulate effective spin models and fractional quantum Hall states in coupled resonator arrays (CRAs). We also analyse the recent efforts to study out-of-equilibrium many-body effects using driven CRAs, including the predictions for photon fermionisation and crystallisation in driven rings of CRAs as well as other dynamical and transient phenomena. We try to summarise some of the relatively recent results predicting exotic phases such as super-solidity and Majorana like modes and then shift our attention to developments involving 1D nonlinear slow light setups. There the simulation of strongly correlated phases characterising Tonks-Girardeau gases, Luttinger liquids, and interacting relativistic fermionic models is described. We review the major theory results and also briefly outline recent developments in ongoing experimental efforts involving different platforms in circuit QED, photonic crystals and nanophotonic fibres interfaced with cold atoms.

  8. Quantum simulations and many-body physics with light

    Science.gov (United States)

    Noh, Changsuk; Angelakis, Dimitris G.

    2017-01-01

    In this review we discuss the works in the area of quantum simulation and many-body physics with light, from the early proposals on equilibrium models to the more recent works in driven dissipative platforms. We start by describing the founding works on Jaynes-Cummings-Hubbard model and the corresponding photon-blockade induced Mott transitions and continue by discussing the proposals to simulate effective spin models and fractional quantum Hall states in coupled resonator arrays (CRAs). We also analyse the recent efforts to study out-of-equilibrium many-body effects using driven CRAs, including the predictions for photon fermionisation and crystallisation in driven rings of CRAs as well as other dynamical and transient phenomena. We try to summarise some of the relatively recent results predicting exotic phases such as super-solidity and Majorana like modes and then shift our attention to developments involving 1D nonlinear slow light setups. There the simulation of strongly correlated phases characterising Tonks-Girardeau gases, Luttinger liquids, and interacting relativistic fermionic models is described. We review the major theory results and also briefly outline recent developments in ongoing experimental efforts involving different platforms in circuit QED, photonic crystals and nanophotonic fibres interfaced with cold atoms.

  9. Chiral Floquet Phases of Many-Body Localized Bosons

    Directory of Open Access Journals (Sweden)

    Hoi Chun Po

    2016-12-01

    Full Text Available We construct and classify chiral topological phases in driven (Floquet systems of strongly interacting bosons, with finite-dimensional site Hilbert spaces, in two spatial dimensions. The construction proceeds by introducing exactly soluble models with chiral edges, which in the presence of many-body localization (MBL in the bulk are argued to lead to stable chiral phases. These chiral phases do not require any symmetry and in fact owe their existence to the absence of energy conservation in driven systems. Surprisingly, we show that they are classified by a quantized many-body index, which is well defined for any MBL Floquet system. The value of this index, which is always the logarithm of a positive rational number, can be interpreted as the entropy per Floquet cycle pumped along the edge, formalizing the notion of quantum-information flow. We explicitly compute this index for specific models and show that the nontrivial topology leads to edge thermalization, which provides an interesting link between bulk topology and chaos at the edge. We also discuss chiral Floquet phases in interacting fermionic systems and their relation to chiral bosonic phases.

  10. Chiral Floquet Phases of Many-Body Localized Bosons

    Science.gov (United States)

    Po, Hoi Chun; Fidkowski, Lukasz; Morimoto, Takahiro; Potter, Andrew C.; Vishwanath, Ashvin

    2016-10-01

    We construct and classify chiral topological phases in driven (Floquet) systems of strongly interacting bosons, with finite-dimensional site Hilbert spaces, in two spatial dimensions. The construction proceeds by introducing exactly soluble models with chiral edges, which in the presence of many-body localization (MBL) in the bulk are argued to lead to stable chiral phases. These chiral phases do not require any symmetry and in fact owe their existence to the absence of energy conservation in driven systems. Surprisingly, we show that they are classified by a quantized many-body index, which is well defined for any MBL Floquet system. The value of this index, which is always the logarithm of a positive rational number, can be interpreted as the entropy per Floquet cycle pumped along the edge, formalizing the notion of quantum-information flow. We explicitly compute this index for specific models and show that the nontrivial topology leads to edge thermalization, which provides an interesting link between bulk topology and chaos at the edge. We also discuss chiral Floquet phases in interacting fermionic systems and their relation to chiral bosonic phases.

  11. Improved variational many-body wave function in light nuclei

    Science.gov (United States)

    Usmani, Q. N.; Singh, A.; Anwar, K.; Rawitscher, G.

    2009-09-01

    We propose and implement a simple method for improving the variational wave function of a many-body system. We have obtained a significant improvement in the binding energies, wave functions, and variance for the light nuclei H3, He4, and Li6, using the fully realistic Argonne (AV18) two-body and Urbana-IX (UIX) three-body interactions. The energy of He4 was improved by about 0.2 MeV and the Li6 binding energy was increased by ≈1.7 MeV compared to earlier variational Monte Carlo results. The latter result demonstrates the significant progress achieved by our method, and detailed analyses of the improved results are given. With central interactions the results are found to be in agreement with the “exact” calculations. Our study shows that the relative error in the many-body wave functions, compared to two-body pair correlations, increases rapidly at least proportionally to the number of pairs in the system. However, this error does not increase indefinitely since the pair interactions saturate owing to convergence of cluster expansion.

  12. Quantum theory of many-body systems techniques and applications

    CERN Document Server

    Zagoskin, Alexandre

    2014-01-01

    This text presents a self-contained treatment of the physics of many-body systems from the point of view of condensed matter. The approach, quite traditionally, uses the mathematical formalism of quasiparticles and Green’s functions. In particular, it covers all the important diagram techniques for normal and superconducting systems, including the zero-temperature perturbation theory and the Matsubara, Keldysh and Nambu-Gor'kov formalism, as well as an introduction to Feynman path integrals. This new edition contains an introduction to the methods of theory of one-dimensional systems (bosonization and conformal field theory) and their applications to many-body problems.   Intended for graduate students in physics and related fields, the aim is not to be exhaustive, but to present enough detail to enable the student to follow the current research literature, or to apply the techniques to new problems. Many of the examples are drawn from mesoscopic physics, which deals with systems small enough that quantum...

  13. Nonequilibrium many-body steady states via Keldysh formalism

    Science.gov (United States)

    Maghrebi, Mohammad F.; Gorshkov, Alexey V.

    2016-01-01

    Many-body systems with both coherent dynamics and dissipation constitute a rich class of models which are nevertheless much less explored than their dissipationless counterparts. The advent of numerous experimental platforms that simulate such dynamics poses an immediate challenge to systematically understand and classify these models. In particular, nontrivial many-body states emerge as steady states under nonequilibrium dynamics. While these states and their phase transitions have been studied extensively with mean-field theory, the validity of the mean-field approximation has not been systematically investigated. In this paper, we employ a field-theoretic approach based on the Keldysh formalism to study nonequilibrium phases and phase transitions in a variety of models. In all cases, a complete description via the Keldysh formalism indicates a partial or complete failure of the mean-field analysis. Furthermore, we find that an effective temperature emerges as a result of dissipation, and the universal behavior including the dynamics near the steady state is generically described by a thermodynamic universality class.

  14. Measuring entanglement entropy in a quantum many-body system

    Science.gov (United States)

    Rispoli, Matthew; Preiss, Philipp; Tai, Eric; Lukin, Alex; Schittko, Robert; Kaufman, Adam; Ma, Ruichao; Islam, Rajibul; Greiner, Markus

    2016-05-01

    The presence of large-scale entanglement is a defining characteristic of exotic quantum phases of matter. It describes non-local correlations between quantum objects, and is at the heart of quantum information sciences. However, measuring entanglement remains a challenge. This is especially true in systems of interacting delocalized particles, for which a direct experimental measurement of spatial entanglement has been elusive. Here we measure entanglement in such a system of itinerant particles using quantum interference of many-body twins. We demonstrate a novel approach to the measurement of entanglement entropy of any bosonic system, using a quantum gas microscope with tailored potential landscapes. This protocol enables us to directly measure quantum purity, Rényi entanglement entropy, and mutual information. In general, these experiments exemplify a method enabling the measurement and characterization of quantum phase transitions and in particular would be apt for studying systems such as magnetic ordering within the quantum Ising model.

  15. General coordinate invariance in quantum many-body systems

    CERN Document Server

    Brauner, Tomas; Monin, Alexander; Penco, Riccardo

    2014-01-01

    We extend the notion of general coordinate invariance to many-body, not necessarily relativistic, systems. As an application, we investigate nonrelativistic general covariance in Galilei-invariant systems. The peculiar transformation rules for the background metric and gauge fields, first introduced by Son and Wingate in 2005 and refined in subsequent works, follow naturally from our framework. Our approach makes it clear that Galilei or Poincare symmetry is by no means a necessary prerequisite for making the theory invariant under coordinate diffeomorphisms. General covariance merely expresses the freedom to choose spacetime coordinates at will, whereas the true, physical symmetries of the system can be separately implemented as "internal" symmetries within the vielbein formalism. A systematic way to implement such symmetries is provided by the coset construction. We illustrate this point by applying our formalism to nonrelativistic s-wave superfluids.

  16. Dynamical stability of a many-body Kapitza pendulum

    Energy Technology Data Exchange (ETDEWEB)

    Citro, Roberta, E-mail: citro@sa.infn.it [Dipartimento di Fisica “E. R. Caianiello” and Spin-CNR, Universita’ degli Studi di Salerno, Via Giovanni Paolo II, I-84084 Fisciano (Italy); Dalla Torre, Emanuele G., E-mail: emanuele.dalla-torre@biu.ac.il [Department of Physics, Bar Ilan University, Ramat Gan 5290002 (Israel); Department of Physics, Harvard University, Cambridge, MA 02138 (United States); D’Alessio, Luca [Department of Physics, The Pennsylvania State University, University Park, PA 16802 (United States); Department of Physics, Boston University, Boston, MA 02215 (United States); Polkovnikov, Anatoli [Department of Physics, Boston University, Boston, MA 02215 (United States); Babadi, Mehrtash [Department of Physics, Harvard University, Cambridge, MA 02138 (United States); Institute for Quantum Information and Matter, California Institute of Technology, Pasadena, CA 91125 (United States); Oka, Takashi [Department of Applied Physics, University of Tokyo, Tokyo, 113-8656 (Japan); Demler, Eugene [Department of Physics, Harvard University, Cambridge, MA 02138 (United States)

    2015-09-15

    We consider a many-body generalization of the Kapitza pendulum: the periodically-driven sine–Gordon model. We show that this interacting system is dynamically stable to periodic drives with finite frequency and amplitude. This finding is in contrast to the common belief that periodically-driven unbounded interacting systems should always tend to an absorbing infinite-temperature state. The transition to an unstable absorbing state is described by a change in the sign of the kinetic term in the Floquet Hamiltonian and controlled by the short-wavelength degrees of freedom. We investigate the stability phase diagram through an analytic high-frequency expansion, a self-consistent variational approach, and a numeric semiclassical calculation. Classical and quantum experiments are proposed to verify the validity of our results.

  17. Many-Body Boson Systems Half a Century Later

    CERN Document Server

    Verbeure, André F

    2011-01-01

    Many-body Boson Systems: Half a Century Later offers a modern way of dealing with the problems of equilibrium states of Bose systems. Starting with the variation principle of statistical mechanics and the energy-entropy balance principle as equilibrium criteria, results for general boson systems and models are explicitly derived using simple functional analytic calculus. Bridging the gap between idea’s of general theoretical physics and the phenomenological research in the field of Bose systems, this book provides an insight into the fascinating quantum world of bosons. Key topics include the occurrence of BEC and its intimate structural relation with the phenomena of spontaneous symmetry breaking and off-diagonal long range order; the condensate equation; the issue concerning the choice of boundary conditions; solvable versus non-solvable boson models; the set of quasi-free boson states; the role of dissipative perturbations; and the surprising but general relation between general quantum fluctuations and ...

  18. Relativistic Many-Body Hamiltonian Approach to Mesons

    CERN Document Server

    Llanes-Estrada, F J; Llanes-Estrada, Felipe J.; Cotanch, Stephen R.

    2002-01-01

    We represent QCD at the hadronic scale by means of an effective Hamiltonian, $H$, formulated in the Coulomb gauge. As in the Nambu-Jona-Lasinio model, chiral symmetry is explicity broken, however our approach is renormalizable and also includes confinement through a linear potential with slope specified by lattice gauge theory. This interaction generates an infrared integrable singularity and we detail the computationally intensive procedure necessary for numerical solution. We focus upon applications for the $u, d, s$ and $c$ quark flavors and compute the mass spectrum for the pseudoscalar, scalar and vector mesons. We also perform a comparative study of alternative many-body techniques for approximately diagonalizing $H$: BCS for the vacuum ground state; TDA and RPA for the excited hadron states. The Dirac structure of the field theoretical Hamiltonian naturally generates spin-dependent interactions, including tensor, spin-orbit and hyperfine, and we clarify the degree of level splitting due to both spin an...

  19. Exactly solvable models in many-body theory

    CERN Document Server

    March, N H

    2016-01-01

    The book reviews several theoretical, mostly exactly solvable, models for selected systems in condensed states of matter, including the solid, liquid, and disordered states, and for systems of few or many bodies, both with boson, fermion, or anyon statistics. Some attention is devoted to models for quantum liquids, including superconductors and superfluids. Open problems in relativistic fields and quantum gravity are also briefly reviewed.The book ranges almost comprehensively, but concisely, across several fields of theoretical physics of matter at various degrees of correlation and at different energy scales, with relevance to molecular, solid-state, and liquid-state physics, as well as to phase transitions, particularly for quantum liquids. Mostly exactly solvable models are presented, with attention also to their numerical approximation and, of course, to their relevance for experiments.

  20. Novel simulation model for many-body multipole dispersion interactions

    Science.gov (United States)

    van der Hoef Paul, Martin A.; Madden, A.

    We present a novel simulation technique, within the framework of a molecular dynamics simulation, which accounts for both two- and three-body dispersion interactions, up to the triple-quadrupole interaction. This technique involves a unification of molecular dynamics and quantum-mechanical variational methods, in the spirit of the Car-Parrinello method. The advantage of this new method compared to existing techniques for simulating three-body dispersion forces, is that it allows for a consistent treatment of both dispersion damping and periodic boundary conditions at the pair and three-body level. The latter means that it would be possible, for the first time, to include many-body dispersion effects in the simulation of bulk properties of materials, without making use of effective pair potentials.

  1. Particle diagrams and embedded many-body random matrix theory.

    Science.gov (United States)

    Small, R A; Müller, S

    2014-07-01

    We present a method which uses Feynman-like diagrams to calculate the statistical quantities of embedded many-body random matrix problems. The method provides a promising alternative to existing techniques and offers many important simplifications. We use it here to find the fourth, sixth, and eighth moments of the level density of an m-body system with k fermions or bosons interacting through a random Hermitian potential (k ≤ m) in the limit where the number of possible single-particle states is taken to infinity. All share the same transition, starting immediately after 2k = m, from moments arising from a semicircular level density to Gaussian moments. The results also reveal a striking feature; the domain of the 2nth moment is naturally divided into n subdomains specified by the points 2k = m,3 k = m,...,nk = m.

  2. Charge optimized many-body potential for aluminum

    Science.gov (United States)

    Choudhary, Kamal; Liang, Tao; Chernatynskiy, Aleksandr; Lu, Zizhe; Goyal, Anuj; Phillpot, Simon R.; Sinnott, Susan B.

    2015-01-01

    An interatomic potential for Al is developed within the third generation of the charge optimized many-body (COMB3) formalism. The database used for the parameterization of the potential consists of experimental data and the results of first-principles and quantum chemical calculations. The potential exhibits reasonable agreement with cohesive energy, lattice parameters, elastic constants, bulk and shear modulus, surface energies, stacking fault energies, point defect formation energies, and the phase order of metallic Al from experiments and density functional theory. In addition, the predicted phonon dispersion is in good agreement with the experimental data and first-principles calculations. Importantly for the prediction of the mechanical behavior, the unstable stacking fault energetics along the direction on the (1 1 1) plane are similar to those obtained from first-principles calculations. The polycrsytal when strained shows responses that are physical and the overall behavior is consistent with experimental observations.

  3. Particle diagrams and embedded many-body random matrix theory

    Science.gov (United States)

    Small, R. A.; Müller, S.

    2014-07-01

    We present a method which uses Feynman-like diagrams to calculate the statistical quantities of embedded many-body random matrix problems. The method provides a promising alternative to existing techniques and offers many important simplifications. We use it here to find the fourth, sixth, and eighth moments of the level density of an m-body system with k fermions or bosons interacting through a random Hermitian potential (k ≤m) in the limit where the number of possible single-particle states is taken to infinity. All share the same transition, starting immediately after 2k=m, from moments arising from a semicircular level density to Gaussian moments. The results also reveal a striking feature; the domain of the 2nth moment is naturally divided into n subdomains specified by the points 2k=m,3k=m,...,nk=m.

  4. Many-body Physics with Alkaline-Earth Rydberg lattices

    CERN Document Server

    Mukherjee, R; Nath, R; Jones, M P A; Pohl, T

    2011-01-01

    We explore the prospects for confining alkaline-earth Rydberg atoms in an optical lattice via optical dressing of the secondary core valence electron. Focussing on the particular case of strontium, we identify experimentally accessible magic wavelengths for simultaneous trapping of ground and Rydberg states. A detailed analysis of relevant loss mechanisms shows that the overall lifetime of such a system is limited only by the spontaneous decay of the Rydberg state, and is not significantly affected by photoionization or autoionization. The van der Waals C_6 coefficients for the 5sns series are calculated, and we find that the interactions are attractive. Finally we show that the combination of magic-wavelength lattices and attractive interactions could be exploited to generate many-body Greenberger-Horne-Zeilinger (GHZ) states.

  5. Negative ion formation in lanthanide atoms: Many-body effects

    CERN Document Server

    Felfli, Z; Sokolovski, D

    2016-01-01

    Investigations of low-energy electron-scattering of the lanthanide atoms Eu, Nd, Tb, Tm demonstrate that electron-correlation effects and core polarization are the dominant fundamental many-body effects responsible for the formation of metastable states of negative ions. Ramsauer Townsend minima, shape resonances and binding energies of the resultant anions are identified and extracted from the elastic total cross sections calculated using the complex angular momentum method. The large discrepancy between the recently measured electron affinity of 0.116 and the previously measured value of 1.053 eV for Eu is resolved. Also, the previously measured electron affinities for Nd, Tb and Tm are reconciled and new values are extracted from the calculated total cross sections. The large electron affinities found here for these atoms, should be useful in negative ion nanocatalysis, including methane conversion to methanol without CO2 emission, with significant environmental impact.. The powerful complex angular moment...

  6. Statistical theory of the many-body nuclear system

    CERN Document Server

    De Pace, A

    2002-01-01

    A recently proposed statistical theory of the mean fields associated with the ground and excited collective states of a generic many-body system is extended by increasing the dimensions of the P-space. In applying the new framework to nuclear matter, in addition to the mean field energies we obtain their fluctuations as well, together with the ones of the wavefunctions, in first order of the expansion in the complexity of the Q-space states. The physics described by the latter is assumed to be random. To extract numerical predictions out of our scheme we develop a schematic version of the approach, which, while much simplified, yields results of significance on the size of the error affecting the mean fields, on the magnitude of the residual effective interaction, on the ground state spectroscopic factor and on the mixing occurring between the vectors spanning the P-space.

  7. Levy distribution in many-body quantum systems

    Energy Technology Data Exchange (ETDEWEB)

    Denisov, Sergey; Ponomarev, Alexey V.; Hanggi, Peter [Institute of Physics, University of Augsburg (Germany)

    2010-07-01

    Levy distribution is known to describe a whole range of complex phenomena: classical chaotic transport, processes of subrecoil laser cooling, fluctuations of stock market indices, time series of single molecule blinking events, bursting activity of small neuronal networks, to name a few. The appearance of Levy distribution in a system output is a strong indicator of a long-range correlation ''skeleton'' which conducts system intrinsic dynamics. Using two complimentary approaches, the canonical and the grand-canonical formalisms, we discovered that the momentum distribution of N strongly interacting (hard-core) bosons at finite temperatures confined on a one-dimensional optical lattice obeys the Levy distribution. The tunable Levy spline reproduces momentum distributions up to one recoil momentum. Our finding allows for calibration of complex quantum many-body states by using a unique scaling exponent.

  8. Collective motion in quantum many-body systems

    Energy Technology Data Exchange (ETDEWEB)

    Haemmerling, Jens

    2011-06-07

    We study the emergence of collective dynamics in the integrable Hamiltonian system of two finite ensembles of coupled harmonic oscillators. After identification of a collective degree of freedom, the Hamiltonian is mapped onto a model of Caldeira-Leggett type, where the collective coordinate is coupled to an internal bath of phonons. In contrast to the usual Caldeira-Leggett model, the bath in the present case is part of the system. We derive an equation of motion for the collective coordinate which takes the form of a damped harmonic oscillator. We show that the distribution of quantum transition strengths induced by the collective mode is determined by its classical dynamics. This allows us to derive the spreading for the collective coordinate from first principles. After that we study the interplay between collective and incoherent single-particle motion in a model of two chains of particles whose interaction comprises a non-integrable part. In the perturbative regime, but for a general form of the interaction, we calculate the Fourier transform of the time correlation for the collective coordinate. We obtain the remarkable result that it always has a unique semi-classical interpretation. We show this by a proper renormalization procedure which also allows us to map the non-integrable system to the integrable model of Caldeira-Leggett-type considered previously in which the bath is part of the system.

  9. Many-body forces, isospin asymmetry and dense hyperonic matter

    CERN Document Server

    Gomes, R O; Schramm, S; Vascconcellos, C A Z

    2015-01-01

    The equation of state (EoS) of asymmetric nuclear matter at high densities is a key topic for the description of matter inside neutron stars. The determination of the properties of asymmetric nuclear matter, such as the symmetry energy ($a_{sym}$) and the slope of the symmetry energy ($L_0$) at saturation density, has been exaustively studied in order to better constrain the nuclear matter EoS. However, differently from symmetric matter properties that are reasonably constrained, the symmetry energy and its slope still large uncertainties in their experimental values. Regarding this subject, some studies point towards small values of the slope of the symmetry energy, while others suggest rather higher values. Such a lack of agreement raised a certain debate in the scientific community. In this paper, we aim to analyse the role of these properties on the behavior of asymmetric hyperonic matter. Using the formalism presented in Ref. (R.O. Gomes et al 2014}, which considers many-body forces contributions in the ...

  10. Critical quasienergy states in driven many-body systems

    Science.gov (United States)

    Bastidas Valencia, Victor Manuel; Engelhardt, Georg; Perez-Fernandez, Pedro; Vogl, Malte; Brandes, Tobias

    2015-03-01

    A quantum phase transition (QPT) is characterized by non-analyticities of ground-state properties at the critical points. Recently it has been shown that quantum criticality emerges also in excited states of the system, which is referred to as an excited-state quantum phase transition (ESQPT). This kind of quantum criticality is intimately related to a level clustering at critical energies, which results in a logarithmic singularity in the density of states. Most of the previous studies on quantum criticality in excited states have been focused on time independent systems. Here we study spectral singularities that appear in periodically-driven many-body systems and show how the external control allows one to engineer geometrical features of the quasienergy landscape. In particular, we study singularities in the quasienergy spectrum of a fully-connected network consisting of two-level systems with time-dependent interactions. We discuss the characteristic signatures of these singularities in observables like the magnetization, which should be measurable with current technology. The authors gratefully acknowledge financial support by the DFG via grants BRA 1528/7, BRA 1528/8, SFB 910 (V.M.B., T.B.), the Spanish Ministerio de Ciencia e Innovacion (Grants No. FIS2011-28738-C02-01) and Junta de Andalucia (Grants No. FQM160).

  11. Measurement of many-body chaos using a quantum clock

    Science.gov (United States)

    Zhu, Guanyu; Hafezi, Mohammad; Grover, Tarun

    2016-12-01

    There has been recent progress in understanding chaotic features in many-body quantum systems. Motivated by the scrambling of information in black holes, it has been suggested that the time dependence of out-of-time-ordered (OTO) correlation functions such as is a faithful measure of quantum chaos. Experimentally, these correlators are challenging to access since they apparently require access to both forward and backward time evolution with the system Hamiltonian. Here we propose a protocol to measure such OTO correlators using an ancilla that controls the direction of time. Specifically, by coupling the state of the ancilla to the system Hamiltonian of interest, we can emulate the forward and backward time propagation, where the ancilla plays the role of a quantum clock. Within this scheme, the continuous evolution of the entire system (the system of interest and the ancilla) is governed by a time-independent Hamiltonian. We discuss the implementation of our protocol with current circuit-QED technology for a class of interacting Hamiltonians. Our protocol is immune to errors that could occur when the direction of time evolution is externally controlled by a classical switch.

  12. Charge optimized many body (COMB) potentials for Pt and Au

    Science.gov (United States)

    Antony, A. C.; Akhade, S. A.; Lu, Z.; Liang, T.; Janik, M. J.; Phillpot, S. R.; Sinnott, S. B.

    2017-06-01

    Interatomic potentials for Pt and Au are developed within the third generation charge optimized many-body (COMB3) formalism. The potentials are capable of reproducing phase order, lattice constants, and elastic constants of Pt and Au systems as experimentally measured or calculated by density functional theory. We also fit defect formation energies, surface energies and stacking fault energies for Pt and Au metals. The resulting potentials are used to map a 2D contour of the gamma surface and simulate the tensile test of 16-grain polycrystalline Pt and Au structures at 300 K. The stress-strain behaviour is investigated and the primary slip systems {1 1 1} are identified. In addition, we perform high temperature (1800 K for Au and 2300 K for Pt) molecular dynamics simulations of 30 nm Pt and Au truncated octahedron nanoparticles and examine morphological changes of each particle. We further calculate the activation energy barrier for surface diffusion during simulations of several nanoseconds and report energies of 0.62+/- 0.16 eV for Pt and 1.44+/- 0.06 eV for Au. This initial parameterization and application of the Pt and Au potentials demonstrates a starting point for the extension of these potentials to multicomponent systems within the COMB3 framework.

  13. Many-Body Coulomb Gauge Exotic and Charmed Hybrids

    CERN Document Server

    Llanes-Estrada, F J; Llanes-Estrada, Felipe J.; Cotanch, Stephen R.

    2001-01-01

    Utilizing a QCD Coulomb gauge Hamiltonian with linear confinement specified by lattice, we report a relativistic many-body calculation for the light exotic and charmed hybrid mesons. The Hamiltonian successfully describes both quark and gluon sectors, with vacuum and quasiparticle properties generated by a BCS transformation and more elaborate TDA and RPA diagonalizations for the meson ($q\\bar{q}$) and glueball ($gg$) masses. Hybrids entail a computationally intense relativistic three quasiparticle ($q\\bar{q}g$) calculation with the 9 dimensional Hamiltonian matrix elements evaluated variationally by Monte Carlo techniques. Our new TDA spectrum for the nonexotic $1^{--}$ charmed ($c\\bar{c}$ and $c\\bar{c}g$) system provides an explanation for the overpopulation of the observed $J/\\psi$ states. For the important $1^{-+}$ light exotic channel we obtain hybrid masses above 2 $GeV$, in broad agreement with lattice and flux tube models, indicating that the recently observed resonances at 1.4 and 1.6 $GeV$ are of di...

  14. Many-Body Approach to Mesons, Hybrids and Glueballs

    CERN Document Server

    Cotanch, S R; Cotanch, Stephen R.; Llanes-Estrada, Felipe J.

    2000-01-01

    We represent QCD at the hadronic scale by means of an effective Hamiltonian, H, formulated in the Coulomb gauge. As in the Nambu-Jona-Lasinio model, chiral symmetry is dynamically broken, however our approach is renormalizable and also includes confinement through a linear potential with slope specified by lattice gauge theory. We perform a comparative study of alternative many-body techniques for approximately diagonalizing H: BCS for the vacuum ground state; TDA and RPA for the excited hadron states. We adequately describe the experimental meson and lattice glueball spectra and perform the first relativistic, three quasiparticle calculation for hybrid mesons. In general agreement with alternative theoretical approaches, we predict the lightest hybrid states near but above 2 GeV, indicating the two recently observed $J^{PC} = 1^{-+}$ exotics at 1.4 and 1.6 GeV are of a different, perhaps four quark, structure. We also detail a new isospin dependent interaction from $q\\bar{q}$ color octet annihilation (analog...

  15. Many-body central force potentials for tungsten

    Science.gov (United States)

    Bonny, G.; Terentyev, D.; Bakaev, A.; Grigorev, P.; Van Neck, D.

    2014-07-01

    Tungsten and tungsten-based alloys are the primary candidate materials for plasma facing components in fusion reactors. The exposure to high-energy radiation, however, severely degrades the performance and lifetime limits of the in-vessel components. In an effort to better understand the mechanisms driving the materials' degradation at the atomic level, large-scale atomistic simulations are performed to complement experimental investigations. At the core of such simulations lies the interatomic potential, on which all subsequent results hinge. In this work we review 19 central force many-body potentials and benchmark their performance against experiments and density functional theory (DFT) calculations. As basic features we consider the relative lattice stability, elastic constants and point-defect properties. In addition, we also investigate extended lattice defects, namely: free surfaces, symmetric tilt grain boundaries, the 1/2{1 1 0} and 1/2 {1 1 2} stacking fault energy profiles and the 1/2 screw dislocation core. We also provide the Peierls stress for the 1/2 edge and screw dislocations as well as the glide path of the latter at zero Kelvin. The presented results serve as an initial guide and reference list for both the modelling of atomically-driven phenomena in bcc tungsten, and the further development of its potentials.

  16. Electron-phonon coupling using many-body GW theory

    Science.gov (United States)

    Monserrat, Bartomeu; Vanderbilt, David

    Electron-phonon coupling drives a plethora of phenomena, such as superconductivity in metals, or the temperature dependence of optical properties in semiconductors. There is increasing evidence that semi-local density functional theory (DFT) is not adequate for the description of electron-phonon coupling, and instead effects such as electronic correlation need to be included. Unfortunately, methods beyond semi-local DFT are computationally demanding, limiting the study of these phenomena. In this talk we will introduce the idea of ``thermal lines'', which can be used to explore the vibrational phase space of solids and molecules at small computational cost. In particular, we will describe how thermal lines can be exploited to calculate the temperature dependence of band structures beyond semi-local DFT, by using many-body GW theory, or by including the effects of spin-orbit coupling. We will present first-principles results showing the effects of electron correlation on the strength of electron-phonon coupling, and the effects of electron-phonon coupling on topological states of matter. Supported by Robinson College, Cambridge, and the Cambridge Philosophical Society.

  17. Measurement of many-body chaos using a quantum clock

    CERN Document Server

    Zhu, Guanyu; Grover, Tarun

    2016-01-01

    There has been recent progress in understanding chaotic features in many-body quantum systems. Motivated by the scrambling of information in black holes, it has been suggested that the time dependence of out-of-time-ordered (OTO) correlation functions such as $\\langle O_2(t) O_1(0) O_2(t) O_1(0) \\rangle $ is a faithful measure of quantum chaos. Experimentally, these correlators are challenging to access since they apparently require access to both forward and backward time evolution with the system Hamiltonian. Here, we propose a protocol to measure such OTO correlators using an ancilla which controls the direction of time. Specifically, by coupling the state of ancilla to the system Hamiltonian of interest, we can emulate the forward and backward time propagation, where the ancilla plays the role of a 'quantum clock'. Within this scheme, the continuous evolution of the entire system (the system of interest and the ancilla) is governed by a time-independent Hamiltonian. Our protocol is immune to errors that c...

  18. Intense-field many-body S-matrix theory

    Energy Technology Data Exchange (ETDEWEB)

    Becker, A [Max-Planck-Institut fuer Physik komplexer Systeme, Noethnitzer Str 38, D-01187 Dresden (Germany); Faisal, F H M [Fakultaet fuer Physik, Universitaet Bielefeld, Postfach 100131, D-33501 Bielefeld (Germany)

    2005-02-14

    Intense-field many-body S-matrix theory (IMST) provides a systematic ab initio approach to investigate the dynamics of atoms and molecules interacting with intense laser radiation. We review the derivation of IMST as well as its diagrammatic representation and point out its advantage over the conventional 'prior' and 'post' expansions which are shown to be special cases of IMST. The practicality and usefulness of the theory is illustrated by its application to a number of current problems of atomic and molecular ionization in intense fields. We also present a consistent S-matrix formulation of the quantum amplitude for high harmonic generation (HHG) and point out some of the most general properties of HHG radiation emitted by a single atom as well as its relation to coherent emission from many atoms. Experimental results for single and double (multiple) ionization of atoms and the observed distributions of coincidence measurements are analysed and the dominant mechanisms behind them are discussed. Ionization of more complex systems such as diatomic and polyatomic molecules in intense laser fields is analysed as well using IMST and the results are discussed with special attention to the role of molecular orbital symmetry and molecular orientation in space. The review ends with a summary and a brief outlook. (topical review)

  19. Another New Solvable Many-Body Model of Goldfish Type

    Directory of Open Access Journals (Sweden)

    Francesco Calogero

    2012-07-01

    Full Text Available A new solvable many-body problem is identified. It is characterized by nonlinear Newtonian equations of motion (''acceleration equal force'' featuring one-body and two-body velocity-dependent forces ''of goldfish type'' which determine the motion ofan arbitrary number $N$ of unit-mass point-particles in a plane. The $N$ (generally complex values $z_{n}(t$ at time $t$ ofthe $N$ coordinates of these moving particles are given by the $N$eigenvalues of a time-dependent $Nimes N$ matrix $U(t$explicitly known in terms of the $2N$ initial data $z_{n}(0$and $dot{z}_{n}(0 $. This model comes in two dif/ferentvariants, one featuring 3 arbitrary coupling constants, the other only 2; for special values of these parameters all solutions are completely periodic with the same period independent of the initial data (''isochrony''; for other special values of these parameters this property holds up to corrections vanishing exponentially as $tightarrow infty$ (''asymptotic isochrony''. Other isochronous variants of these models are also reported. Alternative formulations, obtained by changing the dependent variables from the $N$ zeros of a monic polynomial of degree $N$ to its $N$ coefficients, are also exhibited. Some mathematical findings implied by some of these results - such as Diophantine properties of the zeros of certain polynomials - are outlined, but their analysis is postponed to a separate paper.

  20. The Many-Body Expansion Combined with Neural Networks

    CERN Document Server

    Yao, Kun; Parkhill, John

    2016-01-01

    Fragmentation methods such as the many-body expansion (MBE) are a common strategy to model large systems by partitioning energies into a hierarchy of decreasingly significant contributions. The number of fragments required for chemical accuracy is still prohibitively expensive for ab-initio MBE to compete with force field approximations for applications beyond single-point energies. Alongside the MBE, empirical models of ab-initio potential energy surfaces have improved, especially non-linear models based on neural networks (NN) which can reproduce ab-initio potential energy surfaces rapidly and accurately. Although they are fast, NNs suffer from their own curse of dimensionality; they must be trained on a representative sample of chemical space. In this paper we examine the synergy of the MBE and NN's, and explore their complementarity. The MBE offers a systematic way to treat systems of arbitrary size and intelligently sample chemical space. NN's reduce, by a factor in excess of $10^6$ the computational ove...

  1. Renormalization and effective lagrangians

    Science.gov (United States)

    Polchinski, Joseph

    1984-01-01

    There is a strong intuitive understanding of renormalization, due to Wilson, in terms of the scaling of effective lagrangians. We show that this can be made the basis for a proof of perturbative renormalization. We first study renormalizability in the language of renormalization group flows for a toy renormalization group equation. We then derive an exact renormalization group equation for a four-dimensional λø 4 theory with a momentum cutoff. We organize the cutoff dependence of the effective lagrangian into relevant and irrelevant parts, and derive a linear equation for the irrelevant part. A lengthy but straightforward argument establishes that the piece identified as irrelevant actually is so in perturbation theory. This implies renormalizability. The method extends immediately to any system in which a momentum-space cutoff can be used, but the principle is more general and should apply for any physical cutoff. Neither Weinberg's theorem nor arguments based on the topology of graphs are needed.

  2. Many-body quantum electrodynamics networks: Non-equilibrium condensed matter physics with light

    Science.gov (United States)

    Le Hur, Karyn; Henriet, Loïc; Petrescu, Alexandru; Plekhanov, Kirill; Roux, Guillaume; Schiró, Marco

    2016-10-01

    We review recent developments regarding the quantum dynamics and many-body physics with light, in superconducting circuits and Josephson analogues, by analogy with atomic physics. We start with quantum impurity models addressing dissipative and driven systems. Both theorists and experimentalists are making efforts towards the characterization of these non-equilibrium quantum systems. We show how Josephson junction systems can implement the equivalent of the Kondo effect with microwave photons. The Kondo effect can be characterized by a renormalized light frequency and a peak in the Rayleigh elastic transmission of a photon. We also address the physics of hybrid systems comprising mesoscopic quantum dot devices coupled with an electromagnetic resonator. Then, we discuss extensions to Quantum Electrodynamics (QED) Networks allowing one to engineer the Jaynes-Cummings lattice and Rabi lattice models through the presence of superconducting qubits in the cavities. This opens the door to novel many-body physics with light out of equilibrium, in relation with the Mott-superfluid transition observed with ultra-cold atoms in optical lattices. Then, we summarize recent theoretical predictions for realizing topological phases with light. Synthetic gauge fields and spin-orbit couplings have been successfully implemented in quantum materials and with ultra-cold atoms in optical lattices - using time-dependent Floquet perturbations periodic in time, for example - as well as in photonic lattice systems. Finally, we discuss the Josephson effect related to Bose-Hubbard models in ladder and two-dimensional geometries, producing phase coherence and Meissner currents. The Bose-Hubbard model is related to the Jaynes-Cummings lattice model in the large detuning limit between light and matter (the superconducting qubits). In the presence of synthetic gauge fields, we show that Meissner currents subsist in an insulating Mott phase. xml:lang="fr"

  3. Stochastic many-body perturbation theory for anharmonic molecular vibrations

    Energy Technology Data Exchange (ETDEWEB)

    Hermes, Matthew R. [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801 (United States); Hirata, So, E-mail: sohirata@illinois.edu [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801 (United States); CREST, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012 (Japan)

    2014-08-28

    A new quantum Monte Carlo (QMC) method for anharmonic vibrational zero-point energies and transition frequencies is developed, which combines the diagrammatic vibrational many-body perturbation theory based on the Dyson equation with Monte Carlo integration. The infinite sums of the diagrammatic and thus size-consistent first- and second-order anharmonic corrections to the energy and self-energy are expressed as sums of a few m- or 2m-dimensional integrals of wave functions and a potential energy surface (PES) (m is the vibrational degrees of freedom). Each of these integrals is computed as the integrand (including the value of the PES) divided by the value of a judiciously chosen weight function evaluated on demand at geometries distributed randomly but according to the weight function via the Metropolis algorithm. In this way, the method completely avoids cumbersome evaluation and storage of high-order force constants necessary in the original formulation of the vibrational perturbation theory; it furthermore allows even higher-order force constants essentially up to an infinite order to be taken into account in a scalable, memory-efficient algorithm. The diagrammatic contributions to the frequency-dependent self-energies that are stochastically evaluated at discrete frequencies can be reliably interpolated, allowing the self-consistent solutions to the Dyson equation to be obtained. This method, therefore, can compute directly and stochastically the transition frequencies of fundamentals and overtones as well as their relative intensities as pole strengths, without fixed-node errors that plague some QMC. It is shown that, for an identical PES, the new method reproduces the correct deterministic values of the energies and frequencies within a few cm{sup −1} and pole strengths within a few thousandths. With the values of a PES evaluated on the fly at random geometries, the new method captures a noticeably greater proportion of anharmonic effects.

  4. Stochastic many-body perturbation theory for anharmonic molecular vibrations.

    Science.gov (United States)

    Hermes, Matthew R; Hirata, So

    2014-08-28

    A new quantum Monte Carlo (QMC) method for anharmonic vibrational zero-point energies and transition frequencies is developed, which combines the diagrammatic vibrational many-body perturbation theory based on the Dyson equation with Monte Carlo integration. The infinite sums of the diagrammatic and thus size-consistent first- and second-order anharmonic corrections to the energy and self-energy are expressed as sums of a few m- or 2m-dimensional integrals of wave functions and a potential energy surface (PES) (m is the vibrational degrees of freedom). Each of these integrals is computed as the integrand (including the value of the PES) divided by the value of a judiciously chosen weight function evaluated on demand at geometries distributed randomly but according to the weight function via the Metropolis algorithm. In this way, the method completely avoids cumbersome evaluation and storage of high-order force constants necessary in the original formulation of the vibrational perturbation theory; it furthermore allows even higher-order force constants essentially up to an infinite order to be taken into account in a scalable, memory-efficient algorithm. The diagrammatic contributions to the frequency-dependent self-energies that are stochastically evaluated at discrete frequencies can be reliably interpolated, allowing the self-consistent solutions to the Dyson equation to be obtained. This method, therefore, can compute directly and stochastically the transition frequencies of fundamentals and overtones as well as their relative intensities as pole strengths, without fixed-node errors that plague some QMC. It is shown that, for an identical PES, the new method reproduces the correct deterministic values of the energies and frequencies within a few cm(-1) and pole strengths within a few thousandths. With the values of a PES evaluated on the fly at random geometries, the new method captures a noticeably greater proportion of anharmonic effects.

  5. Hilbert space renormalization for the many-electron problem

    CERN Document Server

    Li, Zhendong

    2015-01-01

    Renormalization is a powerful concept in the many-body problem. Inspired by the highly successful density matrix renormalization group (DMRG) algorithm, and the quantum chemical graphical representation of configuration space, we introduce a new theoretical tool: Hilbert space renormalization, to describe many-electron correlations. While in DMRG, the many-body states in nested Fock subspaces are successively renormalized, in Hilbert space renormalization, many-body states in nested Hilbert subspaces undergo renormalization. This provides a new way to classify and combine configurations. The underlying wavefunction ansatz, namely the Hilbert space matrix product state (HS-MPS), has a very rich and flexible mathematical structure. It provides low-rank tensor approximations to any configuration interaction (CI) space through restricting either the 'physical indices' or the coupling rules in the HS-MPS. Alternatively, simply truncating the 'virtual dimension' of the HS-MPS leads to a family of size-extensive wav...

  6. Tensor Network Renormalization Yields the Multiscale Entanglement Renormalization Ansatz

    Science.gov (United States)

    Evenbly, G.; Vidal, G.

    2015-11-01

    We show how to build a multiscale entanglement renormalization ansatz (MERA) representation of the ground state of a many-body Hamiltonian H by applying the recently proposed tensor network renormalization [G. Evenbly and G. Vidal, Phys. Rev. Lett. 115, 180405 (2015)] to the Euclidean time evolution operator e-β H for infinite β . This approach bypasses the costly energy minimization of previous MERA algorithms and, when applied to finite inverse temperature β , produces a MERA representation of a thermal Gibbs state. Our construction endows tensor network renormalization with a renormalization group flow in the space of wave functions and Hamiltonians (and not merely in the more abstract space of tensors) and extends the MERA formalism to classical statistical systems.

  7. Tensor Network Renormalization Yields the Multiscale Entanglement Renormalization Ansatz.

    Science.gov (United States)

    Evenbly, G; Vidal, G

    2015-11-13

    We show how to build a multiscale entanglement renormalization ansatz (MERA) representation of the ground state of a many-body Hamiltonian H by applying the recently proposed tensor network renormalization [G. Evenbly and G. Vidal, Phys. Rev. Lett. 115, 180405 (2015)] to the Euclidean time evolution operator e(-βH) for infinite β. This approach bypasses the costly energy minimization of previous MERA algorithms and, when applied to finite inverse temperature β, produces a MERA representation of a thermal Gibbs state. Our construction endows tensor network renormalization with a renormalization group flow in the space of wave functions and Hamiltonians (and not merely in the more abstract space of tensors) and extends the MERA formalism to classical statistical systems.

  8. Mixed s -sourcery: Building many-body states using bubbles of nothing

    Science.gov (United States)

    Swingle, Brian; McGreevy, John

    2016-10-01

    We recently introduced the idea of s -sourcery [B. Swingle and J. McGreevy, Phys. Rev. B 93, 045127 (2016), 10.1103/PhysRevB.93.045127], a general formalism for building many-body quantum ground states using renormalization-group-inspired quantum circuits. Here we define a generalized notion of s -sourcery that applies to mixed states and study its properties and applicability. For our examples we focus on thermal states of local Hamiltonians. We prove a number of theorems establishing the prevalence of mixed s -source fixed points, giving results for free fermion models, conformal field theories, holographic models, and topological phases. Thermal double states (also called thermofield double states) and the machinery of approximate conditional independence are used heavily in the constructions. For a large class of models we provide an information theoretic argument for the existence of a local Hamiltonian whose ground state is the thermal double state, and in some cases we construct such a Hamiltonian.

  9. Many-body effects on out-of-plane phonons in graphene

    Energy Technology Data Exchange (ETDEWEB)

    Gonzalez, J [Instituto de Estructura de la Materia, Consejo Superior de Investigaciones CientIficas, Serrano 123, 28006-Madrid (Spain); Perfetto, E [Consorzio Nazionale Interuniversitario per le Scienze Fisiche della Materia, Unita Tor Vergata, Via della Ricerca Scientifica 1, 00133 Rome (Italy)], E-mail: gonzalez@iem.cfmac.csic.es

    2009-09-15

    We study the properties of out-of-plane phonons in the framework of the many-body theory of graphene. We investigate, in particular, the way in which the coupling to electron-hole excitations renormalizes the dispersion of the acoustic branch of out-of-plane phonons. We show that the effect of the charge polarization cuts off the quadratic dispersion at low energies, implying the absence of long-wavelength flexural phonons. This result holds in the low-energy Dirac theory of graphene, and it is confirmed by an analysis of the corrections to the interaction vertex beyond the random phase approximation (RPA). Furthermore, we show that the acoustic branch of out-of-plane phonons presents near the K point a strong Kohn anomaly, which is much more pronounced than in the case of the in-plane phonons. The origin of the strong softening of the dispersion lies in the singular behaviour of the intervalley polarization at the threshold of electron-hole formation. This leads to a new branch of hybrid modes below the electron-hole continuum, with the potential to induce significant effects in the transport properties of graphene in the low-temperature regime.

  10. Non-Perturbative Renormalization

    CERN Document Server

    Mastropietro, Vieri

    2008-01-01

    The notion of renormalization is at the core of several spectacular achievements of contemporary physics, and in the last years powerful techniques have been developed allowing to put renormalization on a firm mathematical basis. This book provides a self-consistent and accessible introduction to the sophisticated tools used in the modern theory of non-perturbative renormalization, allowing an unified and rigorous treatment of Quantum Field Theory, Statistical Physics and Condensed Matter models. In particular the first part of this book is devoted to Constructive Quantum Field Theory, providi

  11. Many-body expansion of the Fock matrix in the fragment molecular orbital method

    Science.gov (United States)

    Fedorov, Dmitri G.; Kitaura, Kazuo

    2017-09-01

    A many-body expansion of the Fock matrix in the fragment molecular orbital method is derived up to three-body terms for restricted Hartree-Fock and density functional theory in the atomic orbital basis and compared to the expansion in the basis of fragment molecular orbitals (MOs). The physical nature of many-body corrections is revealed in terms of charge transfer terms. An improvement of the fragment MO expansion is proposed by adding exchange to the embedding. The accuracy of all developed methods is demonstrated in comparison to unfragmented results for polyalanines, a water cluster, Trp-cage (PDB: 1L2Y) and crambin (PDB: 1CRN) proteins, a zeolite cluster, a Si nano-wire, and a boron nitride ribbon. The physical nature of metallicity is discussed, and it is shown what kinds of metallic systems can be treated by fragment-based methods. The density of states is calculated for a fully closed and a partially open nano-ring of boron nitride with a diameter of 105 nm.

  12. Scale-adaptive tensor algebra for local many-body methods of electronic structure theory

    Energy Technology Data Exchange (ETDEWEB)

    Liakh, Dmitry I [ORNL

    2014-01-01

    While the formalism of multiresolution analysis (MRA), based on wavelets and adaptive integral representations of operators, is actively progressing in electronic structure theory (mostly on the independent-particle level and, recently, second-order perturbation theory), the concepts of multiresolution and adaptivity can also be utilized within the traditional formulation of correlated (many-particle) theory which is based on second quantization and the corresponding (generally nonorthogonal) tensor algebra. In this paper, we present a formalism called scale-adaptive tensor algebra (SATA) which exploits an adaptive representation of tensors of many-body operators via the local adjustment of the basis set quality. Given a series of locally supported fragment bases of a progressively lower quality, we formulate the explicit rules for tensor algebra operations dealing with adaptively resolved tensor operands. The formalism suggested is expected to enhance the applicability and reliability of local correlated many-body methods of electronic structure theory, especially those directly based on atomic orbitals (or any other localized basis functions).

  13. Introduction to Integrable Many-Body Systems II

    Science.gov (United States)

    Šamaj, Ladislav

    2010-04-01

    This is the second part of a three-volume introductory course about integrable systems of interacting bodies. The models of interest are quantum spin chains with nearest-neighbor interactions between spin operators, in particular Heisenberg spin-1/2 models. The Ising model in a transverse field, expressible as a quadratic fermion form by using the Jordan-Wigner transformation, is the subject of Sect. 12. The derivation of the coordinate Bethe ansatz for the XXZ Heisenberg chain and the determination of its absolute ground state in various regions of the anisotropy parameter are presented in Sect. 13. The magnetic properties of the ground state are explained in Sect. 14. Sect. 15 concerns excited states and the zero-temperature thermodynamics of the XXZ model. The thermodynamics of the XXZ Heisenberg chain is derived on the basis of the string hypothesis in Sect. 16; the thermodynamic Bethe ansatz equations are analyzed in high-temperature and low-temperature limits. An alternative derivation of the thermodynamics without using strings, leading to a non-linear integral equation determining the free energy, is the subject of Sect. 17. A nontrivial application of the Quantum Inverse Scattering method to the fully anisotropic XYZ Heisenberg chain is described in Sect. 18. Sect. 19 deals with integrable cases of isotropic spin chains with an arbitrary spin.

  14. Foundations and Applications of Entanglement Renormalization

    CERN Document Server

    Evenbly, Glen

    2011-01-01

    Understanding the collective behavior of a quantum many-body system, a system composed of a large number of interacting microscopic degrees of freedom, is a key aspect in many areas of contemporary physics. However, as a direct consequence of the difficultly of the so-called many-body problem, many exotic quantum phenomena involving extended systems, such as high temperature superconductivity, remain not well understood on a theoretical level. Entanglement renormalization is a recently proposed numerical method for the simulation of many-body systems which draws together ideas from the renormalization group and from the field of quantum information. By taking due care of the quantum entanglement of a system, entanglement renormalization has the potential to go beyond the limitations of previous numerical methods and to provide new insight to quantum collective phenomena. This thesis comprises a significant portion of the research development of ER following its initial proposal. This includes exploratory stud...

  15. Combined Coupled-Cluster and Many-body Perturbation Theories: Automated Derivation and Parallel Implementation

    Energy Technology Data Exchange (ETDEWEB)

    Hirata, So; Fan, Peng-Dong; Auer, Alexander A.; Nooijen, Marcel; Piecuch, Piotr

    2004-12-22

    Various approximations of combined coupled-cluster (CC) and many-body perturbation theories (MBPT) have been derived and implemented into parallel execution programs that take account of spin, spatial (real Abelian), and permutation symmetries within the spin-orbital formalisms for closed- and open-shell molecules. The models range from CCSD(T), CCSD[T], CCSD(2)T, CCSD(2)TQ, CCSDT(2)Q to the completely renormalized CCSD(T) and CCSD[T], where CCSD (CCSDT) is the CC with connected single and double (and triple) excitation operators and subscripted or parenthesized 2, T, and Q indicate the order of perturbation or the rank of connected excitation operators in the correction. The derivation and implementation have been semi-automated by the algebraic and symbolic manipulation program. The computer-synthesized subroutines generate the tensors with the highest rank in a block-wise manner so that they never need to be stored in their entirety, reusing the other pre-calculated intermediate tensors defined also prioritizing the memory optimization (subroutines for these are also computer synthesized). Consequently, the overall memory cost for the perturbation corrections of connected triple and quadruple excitation operators scales as O(n4) and O(n6), respectively (n is the number of orbitals). For systems with different multi-reference character in their wave functions, we found the order of accuracy is roughly CCSD < CR-CCSD(T) ? CCSD(2)T ? CCSD(T) < CCSD(2)TQ ? CCSDT < CCSDT(2)Q, whereas CR-CCSD(T) is effective for extreme cases of quasi-degeneracy (particularly for stretched single bonds) and the operation costs of CCSD(2)TQ and CCSDT(2)Q in the present implementations scale as rather steep O(n9). The perturbation correction part of the CCSD(T)/cc-pVDZ calculations for azulene exhibited a 45-fold speedup upon a 64-fold increase in the number of processors to 512 processors.

  16. Renormalization group approach to superfluid neutron matter

    Energy Technology Data Exchange (ETDEWEB)

    Hebeler, K.

    2007-06-06

    In the present thesis superfluid many-fermion systems are investigated in the framework of the Renormalization Group (RG). Starting from an experimentally determined two-body interaction this scheme provides a microscopic approach to strongly correlated many-body systems at low temperatures. The fundamental objects under investigation are the two-point and the four-point vertex functions. We show that explicit results for simple separable interactions on BCS-level can be reproduced in the RG framework to high accuracy. Furthermore the RG approach can immediately be applied to general realistic interaction models. In particular, we show how the complexity of the many-body problem can be reduced systematically by combining different RG schemes. Apart from technical convenience the RG framework has conceptual advantage that correlations beyond the BCS level can be incorporated in the flow equations in a systematic way. In this case however the flow equations are no more explicit equations like at BCS level but instead a coupled set of implicit equations. We show on the basis of explicit calculations for the single-channel case the efficacy of an iterative approach to this system. The generalization of this strategy provides a promising strategy for a non-perturbative treatment of the coupled channel problem. By the coupling of the flow equations of the two-point and four-point vertex self-consistency on the one-body level is guaranteed at every cutoff scale. (orig.)

  17. Understanding the many-body expansion for large systems. II. Accuracy considerations

    Science.gov (United States)

    Lao, Ka Un; Liu, Kuan-Yu; Richard, Ryan M.; Herbert, John M.

    2016-04-01

    To complement our study of the role of finite precision in electronic structure calculations based on a truncated many-body expansion (MBE, or "n-body expansion"), we examine the accuracy of such methods in the present work. Accuracy may be defined either with respect to a supersystem calculation computed at the same level of theory as the n-body calculations, or alternatively with respect to high-quality benchmarks. Both metrics are considered here. In applications to a sequence of water clusters, (H2O)N=6-55 described at the B3LYP/cc-pVDZ level, we obtain mean absolute errors (MAEs) per H2O monomer of ˜1.0 kcal/mol for two-body expansions, where the benchmark is a B3LYP/cc-pVDZ calculation on the entire cluster. Three- and four-body expansions exhibit MAEs of 0.5 and 0.1 kcal/mol/monomer, respectively, without resort to charge embedding. A generalized many-body expansion truncated at two-body terms [GMBE(2)], using 3-4 H2O molecules per fragment, outperforms all of these methods and affords a MAE of ˜0.02 kcal/mol/monomer, also without charge embedding. GMBE(2) requires significantly fewer (although somewhat larger) subsystem calculations as compared to MBE(4), reducing problems associated with floating-point roundoff errors. When compared to high-quality benchmarks, we find that error cancellation often plays a critical role in the success of MBE(n) calculations, even at the four-body level, as basis-set superposition error can compensate for higher-order polarization interactions. A many-body counterpoise correction is introduced for the GMBE, and its two-body truncation [GMBCP(2)] is found to afford good results without error cancellation. Together with a method such as ωB97X-V/aug-cc-pVTZ that can describe both covalent and non-covalent interactions, the GMBE(2)+GMBCP(2) approach provides an accurate, stable, and tractable approach for large systems.

  18. Many-body microhydrodynamics of colloidal particles with active boundary layers

    Science.gov (United States)

    Singh, Rajesh; Ghose, Somdeb; Adhikari, R.

    2015-06-01

    Colloidal particles with active boundary layers—regions surrounding the particles where non-equilibrium processes produce large velocity gradients—are common in many physical, chemical and biological contexts. The velocity or stress at the edge of the boundary layer determines the exterior fluid flow and, hence, the many-body interparticle hydrodynamic interaction. Here, we present a method to compute the many-body hydrodynamic interaction between N spherical active particles induced by their exterior microhydrodynamic flow. First, we use a boundary integral representation of the Stokes equation to eliminate bulk fluid degrees of freedom. Then, we expand the boundary velocities and tractions of the integral representation in an infinite-dimensional basis of tensorial spherical harmonics and, on enforcing boundary conditions in a weak sense on the surface of each particle, obtain a system of linear algebraic equations for the unknown expansion coefficients. The truncation of the infinite series, fixed by the degree of accuracy required, yields a finite linear system that can be solved accurately and efficiently by iterative methods. The solution linearly relates the unknown rigid body motion to the known values of the expansion coefficients, motivating the introduction of propulsion matrices. These matrices completely characterize hydrodynamic interactions in active suspensions just as mobility matrices completely characterize hydrodynamic interactions in passive suspensions. The reduction in the dimensionality of the problem, from a three-dimensional partial differential equation to a two-dimensional integral equation, allows for dynamic simulations of hundreds of thousands of active particles on multi-core computational architectures. In our simulation of 104 active colloidal particle in a harmonic trap, we find that the necessary and sufficient ingredients to obtain steady-state convective currents, the so-called ‘self-assembled pump’, are (a) one

  19. Hilbert space renormalization for the many-electron problem.

    Science.gov (United States)

    Li, Zhendong; Chan, Garnet Kin-Lic

    2016-02-28

    Renormalization is a powerful concept in the many-body problem. Inspired by the highly successful density matrix renormalization group (DMRG) algorithm, and the quantum chemical graphical representation of configuration space, we introduce a new theoretical tool: Hilbert space renormalization, to describe many-electron correlations. While in DMRG, the many-body states in nested Fock subspaces are successively renormalized, in Hilbert space renormalization, many-body states in nested Hilbert subspaces undergo renormalization. This provides a new way to classify and combine configurations. The underlying wavefunction Ansatz, namely, the Hilbert space matrix product state (HS-MPS), has a very rich and flexible mathematical structure. It provides low-rank tensor approximations to any configuration interaction (CI) space through restricting either the "physical indices" or the coupling rules in the HS-MPS. Alternatively, simply truncating the "virtual dimension" of the HS-MPS leads to a family of size-extensive wave function Ansätze that can be used efficiently in variational calculations. We make formal and numerical comparisons between the HS-MPS, the traditional Fock-space MPS used in DMRG, and traditional CI approximations. The analysis and results shed light on fundamental aspects of the efficient representation of many-electron wavefunctions through the renormalization of many-body states.

  20. Hartree-Fock Many-Body Perturbation Theory for Nuclear Ground-States

    CERN Document Server

    Tichai, Alexander; Binder, Sven; Roth, Robert

    2016-01-01

    We investigate the order-by-order convergence behavior of many-body perturbation theory (MBPT) as a simple and efficient tool to approximate the ground-state energy of closed-shell nuclei. To address the convergence properties directly, we explore perturbative corrections up to 30th order and highlight the role of the partitioning for convergence. The use of a simple Hartree-Fock solution to construct the unperturbed basis leads to a convergent MBPT series for soft interactions, in contrast to, e.g., a harmonic oscillator basis. For larger model spaces and heavier nuclei, where a direct high-order MBPT calculation in not feasible, we perform third-order calculation and compare to advanced ab initio coupled-cluster calculations for the same interactions and model spaces. We demonstrate that third-order MBPT provides ground-state energies for nuclei up into tin isotopic chain that are in excellent agreement with the best available coupled-cluster results at a fraction of the computational cost.

  1. Hyperon-mixed neutron star with universal many-body repulsion

    Energy Technology Data Exchange (ETDEWEB)

    Yamamoto, Y. [Institute for Physical and Chemical Research (RIKEN), Nishina Center for Accelerator-Based Science, Wako, Saitama (Japan); Furumoto, T. [Ichinoseki College, National Institute of Technology, Ichinoseki, Iwate (Japan); Yasutake, N. [Chiba Institute of Technology, Department of Physics, Chiba (Japan); Rijken, T.A. [University of Nijmegen, IMAPP, Nijmegen (Netherlands)

    2016-02-15

    Neutron stars with large masses ∝ 2M {sub CircleDot} require the hard stiffness of equation of state (EoS) of neutron-star matter. On the other hand, hyperon mixing brings about remarkable softening of EoS. In order to solve this problem, a multi-pomeron exchange potential (MPP) is introduced as a model for the universal many-body repulsion in baryonic systems on the basis of the Extended Soft Core (ESC) baryon-baryon interaction. The strength of MPP is determined by analyzing the nucleus-nucleus scattering with the G -matrix folding model. The interactions in ΛN, ΣN and ΞN channels are shown to be consistent with experimental indications. The EoS in neutron-star matter with hyperon mixing is obtained from ESC in addition of MPP, and mass-radius relations of neutron stars are derived. The maximum mass is shown to reach 2M {sub CircleDot} even in the case of including hyperon mixing on the basis of model-parameters determined by terrestrial experiments. (orig.)

  2. Three-Body Interactions in Many-Body Effective Field Theory

    CERN Document Server

    Furnstahl, R J

    2003-01-01

    This contribution is an advertisement for applying effective field theory (EFT) to many-body problems, including nuclei and cold atomic gases. Examples involving three-body interactions are used to illustrate how EFT's quantify and systematically eliminate model dependence, and how they make many-body calculations simpler and more powerful.

  3. Tensor Network Renormalization.

    Science.gov (United States)

    Evenbly, G; Vidal, G

    2015-10-30

    We introduce a coarse-graining transformation for tensor networks that can be applied to study both the partition function of a classical statistical system and the Euclidean path integral of a quantum many-body system. The scheme is based upon the insertion of optimized unitary and isometric tensors (disentanglers and isometries) into the tensor network and has, as its key feature, the ability to remove short-range entanglement or correlations at each coarse-graining step. Removal of short-range entanglement results in scale invariance being explicitly recovered at criticality. In this way we obtain a proper renormalization group flow (in the space of tensors), one that in particular (i) is computationally sustainable, even for critical systems, and (ii) has the correct structure of fixed points, both at criticality and away from it. We demonstrate the proposed approach in the context of the 2D classical Ising model.

  4. Importance-truncated no-core shell model for fermionic many-body systems

    Energy Technology Data Exchange (ETDEWEB)

    Spies, Helena

    2017-03-15

    The exact solution of quantum mechanical many-body problems is only possible for few particles. Therefore, numerical methods were developed in the fields of quantum physics and quantum chemistry for larger particle numbers. Configuration Interaction (CI) methods or the No-Core Shell Model (NCSM) allow ab initio calculations for light and intermediate-mass nuclei, without resorting to phenomenology. An extension of the NCSM is the Importance-Truncated No-Core Shell Model, which uses an a priori selection of the most important basis states. The importance truncation was first developed and applied in quantum chemistry in the 1970s and latter successfully applied to models of light and intermediate mass nuclei. Other numerical methods for calculations for ultra-cold fermionic many-body systems are the Fixed-Node Diffusion Monte Carlo method (FN-DMC) and the stochastic variational approach with Correlated Gaussian basis functions (CG). There are also such method as the Coupled-Cluster method, Green's Function Monte Carlo (GFMC) method, et cetera, used for calculation of many-body systems. In this thesis, we adopt the IT-NCSM for the calculation of ultra-cold Fermi gases at unitarity. Ultracold gases are dilute, strongly correlated systems, in which the average interparticle distance is much larger than the range of the interaction. Therefore, the detailed radial dependence of the potential is not resolved, and the potential can be replaced by an effective contact interaction. At low energy, s-wave scattering dominates and the interaction can be described by the s-wave scattering length. If the scattering length is small and negative, Cooper-pairs are formed in the Bardeen-Cooper-Schrieffer (BCS) regime. If the scattering length is small and positive, these Cooper-pairs become strongly bound molecules in a Bose-Einstein-Condensate (BEC). In between (for large scattering lengths) is the unitary limit with universal properties. Calculations of the energy spectra

  5. Intermolecular Singlet and Triplet Exciton Transfer Integrals from Many-Body Green's Functions Theory.

    Science.gov (United States)

    Wehner, Jens; Baumeier, Björn

    2017-03-08

    A general approach to determine orientation and distance-dependent effective intermolecular exciton transfer integrals from many-body Green's functions theory is presented. On the basis of the GW approximation and the Bethe-Salpeter equation (BSE), a projection technique is employed to obtain the excitonic coupling by forming the expectation value of a supramolecular BSE Hamiltonian with electron-hole wave functions for excitations localized on two separated chromophores. Within this approach, accounting for the effects of coupling mediated by intermolecular charge transfer (CT) excitations is possible via perturbation theory or a reduction technique. Application to model configurations of pyrene dimers shows an accurate description of short-range exchange and long-range Coulomb interactions for the coupling of singlet and triplet excitons. Computational parameters, such as the choice of the exchange-correlation functional in the density-functional theory (DFT) calculations that underly the GW-BSE steps and the convergence with the number of included CT excitations, are scrutinized. Finally, an optimal strategy is derived for simulations of full large-scale morphologies by benchmarking various approximations using pairs of dicyanovinyl end-capped oligothiophenes (DCV5T), which are used as donor material in state-of-the-art organic solar cells.

  6. Femtosecond dynamics of correlated many-body states in C60 fullerenes

    Science.gov (United States)

    Usenko, Sergey; Schüler, Michael; Azima, Armin; Jakob, Markus; Lazzarino, Leslie L.; Pavlyukh, Yaroslav; Przystawik, Andreas; Drescher, Markus; Laarmann, Tim; Berakdar, Jamal

    2016-11-01

    Fullerene complexes may play a key role in the design of future molecular electronics and nanostructured devices with potential applications in light harvesting using organic solar cells. Charge and energy flow in these systems is mediated by many-body effects. We studied the structure and dynamics of laser-induced multi-electron excitations in isolated C60 by two-photon photoionization as a function of excitation wavelength using a tunable fs UV laser and developed a corresponding theoretical framework on the basis of ab initio calculations. The measured resonance line width gives direct information on the excited state lifetime. From the spectral deconvolution we derive a lower limit for purely electronic relaxation on the order of {τ }{el}={10}-3+5 fs. Energy dissipation towards nuclear degrees of freedom is studied with time-resolved techniques. The evaluation of the nonlinear autocorrelation trace gives a characteristic time constant of {τ }{vib}=400+/- 100 fs for the exponential decay. In line with the experiment, the observed transient dynamics is explained theoretically by nonadiabatic (vibronic) couplings involving the correlated electronic, the nuclear degrees of freedom (accounting for the Herzberg-Teller coupling), and their interplay.

  7. Second-order many-body perturbation expansions of vibrational Dyson self-energies.

    Science.gov (United States)

    Hermes, Matthew R; Hirata, So

    2013-07-21

    Second-order many-body perturbation theories for anharmonic vibrational frequencies and zero-point energies of molecules are formulated, implemented, and tested. They solve the vibrational Dyson equation self-consistently by taking into account the frequency dependence of the Dyson self-energy in the diagonal approximation, which is expanded in a diagrammatic perturbation series up to second order. Three reference wave functions, all of which are diagrammatically size consistent, are considered: the harmonic approximation and diagrammatic vibrational self-consistent field (XVSCF) methods with and without the first-order Dyson geometry correction, i.e., XVSCF[n] and XVSCF(n), where n refers to the truncation rank of the Taylor-series potential energy surface. The corresponding second-order perturbation theories, XVH2(n), XVMP2[n], and XVMP2(n), are shown to be rigorously diagrammatically size consistent for both total energies and transition frequencies, yield accurate results (typically within a few cm(-1) at n = 4 for water and formaldehyde) for both quantities even in the presence of Fermi resonance, and have access to fundamentals, overtones, and combinations as well as their relative intensities as residues of the vibrational Green's functions. They are implemented into simple algorithms that require only force constants and frequencies of the reference methods (with no basis sets, quadrature, or matrix diagonalization at any stage of the calculation). The rules for enumerating and algebraically interpreting energy and self-energy diagrams are elucidated in detail.

  8. Second-order many-body perturbation study of ice Ih

    Science.gov (United States)

    He, Xiao; Sode, Olaseni; Xantheas, Sotiris S.; Hirata, So

    2012-11-01

    Ice Ih is arguably the most important molecular crystal in nature, yet our understanding of its structural and dynamical properties is still far from complete. We present embedded-fragment calculations of the structures and vibrational spectra of the three-dimensional, proton-disordered phase of ice Ih performed at the level of second-order many-body perturbation theory with a basis-set superposition error correction. Our calculations address previous controversies such as the one related to the O-H bond length as well as the existence of two types of hydrogen bonds with strengths differing by a factor of two. For the latter, our calculations suggest that the observed spectral features arise from the directionality or the anisotropy of collective hydrogen-bond stretching vibrations rather than the previously suggested vastly different force constants. We also report a capability to efficiently compute infrared and Raman intensities of a periodic solid. Our approach reproduces the infrared and Raman spectra, the variation of inelastic neutron scattering spectra with deuterium concentration, and the anomaly of heat capacities at low temperatures for ice Ih.

  9. Femtosecond dynamics of correlated many-body states in C$_{60}$ fullerenes

    CERN Document Server

    Usenko, Sergey; Azima, Armin; Jakob, Markus; Lazzarino, Leslie L; Pavlyukh, Yaroslav; Przystawik, Andreas; Drescher, Markus; Laarmann, Tim; Berakdar, Jamal

    2016-01-01

    Fullerene complexes may play a key role in the design of future molecular electronics and nanostructured devices with potential applications in light harvesting using organic solar cells. Charge and energy flow in these systems is mediated by many-body effects. We studied the structure and dynamics of laser-induced multi-electron excitations in isolated C$_{60}$ by two-photon photoionization as a function of excitation wavelength using a tunable fs UV laser and developed a corresponding theoretical framework on the basis of ab initio calculations. The measured resonance line width gives direct information on the excited state lifetime. From the spectral deconvolution we derive a lower limit for purely electronic relaxation on the order of $\\tau_\\mathrm{el}=8^{+12}_{-5}$ fs. Energy dissipation towards nuclear degrees of freedom is studied in time-resolved experiments. The evaluation of the non-linear autocorrelation trace gives a characteristic time constant of $\\tau_\\mathrm{vib}=309\\pm31$ fs for the exponenti...

  10. Many-Body Contributions to Cohesive Energy of Highly Compressed Solid 4He

    Institute of Scientific and Technical Information of China (English)

    田春玲; 刘福生; 蔡灵仓; 经福谦

    2003-01-01

    A many-body expansion of cohesive energy of solid 4He is made up to five-body term, and short-range two-,three-, four- and five-body contributions have been computed by using the Hartree-Fock self-consistent-field technique and the same atomic basis set (6311G). At high densities the Hartree-Fock part of two- and four-body contributions are repulsive, whereas the three- and five-body ones are attractive. The four-body term increases as much as 15% repulsion of two-body term, and at the same time the five-body term reduces 4% of two-body repulsion at 2.5 cm 3 /mol. The four- and five-body terms are found to be important to describe short-range interatomic interaction correctly and to compute the cohesive energy accurately in a wide compression range from 2.5to 7.5 cm3/mol.

  11. BRST Renormalization

    Science.gov (United States)

    Lavrov, P. M.; Shapiro, I. L.

    2012-09-01

    We consider the renormalization of general gauge theories on curved space-time background, with the main assumption being the existence of a gauge-invariant and diffeomorphism invariant regularization. Using the Batalin-Vilkovisky (BV) formalism one can show that the theory possesses gauge invariant and diffeomorphism invariant renormalizability at quantum level, up to an arbitrary order of the loop expansion.

  12. Quantum optical feedback control for creating strong correlations in many-body systems

    CERN Document Server

    Mazzucchi, Gabriel; Ivanov, Denis A; Mekhov, Igor B

    2016-01-01

    Light enables manipulating many-body states of matter, and atoms trapped in optical lattices is a prominent example. However, quantum properties of light are completely neglected in all quantum gas experiments. Extending methods of quantum optics to many-body physics will enable phenomena unobtainable in classical optical setups. We show how using the quantum optical feedback creates strong correlations in bosonic and fermionic systems. It balances two competing processes, originating from different fields: quantum backaction of weak optical measurement and many-body dynamics, resulting in stabilized density waves, antiferromagnetic and NOON states. Our approach is extendable to other systems promising for quantum technologies.

  13. A Deterministic Projector Configuration Interaction Approach for the Ground State of Quantum Many-Body Systems.

    Science.gov (United States)

    Zhang, Tianyuan; Evangelista, Francesco A

    2016-09-13

    In this work we propose a novel approach to solve the Schrödinger equation which combines projection onto the ground state with a path-filtering truncation scheme. The resulting projector configuration interaction (PCI) approach realizes a deterministic version of the full configuration interaction quantum Monte Carlo (FCIQMC) method [Booth, G. H.; Thom, A. J. W.; Alavi, A. J. Chem. Phys. 2009, 131, 054106]. To improve upon the linearized imaginary-time propagator, we develop an optimal projector scheme based on an exponential Chebyshev expansion in the limit of an infinite imaginary time step. After writing the exact projector as a path integral in determinant space, we introduce a path filtering procedure that truncates the size of the determinantal basis and approximates the Hamiltonian. The path filtering procedure is controlled by one real threshold that determines the accuracy of the PCI energy and is not biased toward any determinant. Therefore, the PCI approach can equally well describe static and dynamic electron correlation effects. This point is illustrated in benchmark computations on N2 at both equilibrium and stretched geometries. In both cases, the PCI achieves chemical accuracy with wave functions that contain less than 0.5% determinants of full CI space. We also report computations on the ground state of C2 with up to quaduple-ζ basis sets and wave functions as large as 200 million determinants, which allow a direct comparison of the PCI, FCIQMC, and density matrix renormalization group (DMRG) methods. The size of the PCI wave function grows modestly with the number of unoccupied orbitals, and its accuracy may be tuned to match that of FCIQMC and DMRG.

  14. Many-body effects and self-contained phase dynamics in an optically injected quantum-dot laser

    Science.gov (United States)

    Lingnau, Benjamin; Lüdge, Kathy; Chow, Weng W.; Schöll, Eckehard

    2012-06-01

    Quantum-dot (QD) lasers exhibit unique properties when subjected to optical injection, e.g. lower sensitivity and less complex dynamics when compared to conventional quantum-well (QW) lasers. These features can be explained by a lower phase-amplitude coupling and a higher damping of relaxation oscillations in QD laser devices. In this work, we investigate an optically injected QD laser and clarify the role of many-body effects. We model the QD laser device using a semi-classical approach based on the semiconductor-Bloch and Maxwell's equations. The QD optical transition is modeled with a finite spectral width, accounting for inhomogeneous broadening due to QD imperfections. Furthermore, many-body Coulomb interactions, leading to renormalizations of the single-particle energies, are taken into account assuming the screened Hartree-Fock approximation. Throughout the literature the phase dynamics of the electric field inside the laser cavity is implemented by assuming a constant α-factor. Our model accounts for the effects of α via a more rigorous treatment of light-semiconductor interaction. As a result the model allows to extract a value for the α-factor from the intrinsic phase dynamics of the system. The extracted α-factor is not a constant, but rather changes on the one hand dynamically throughout the simulations, and on the other hand with all operation conditions. Furthermore, the dynamical shift of the band-gap energy due to the Coulomb interactions gives rise to modifications in the locking behavior of the laser, that can not be explained with the simpler free-carrier models.

  15. Nuclear Many-Body Problem at Finite Temperature A TFD Approach

    CERN Document Server

    Kosov, D S; Wambach, J

    1997-01-01

    Based on the formalism of thermo-field dynamics a new approach for studying collective excitations in hot finite Fermi systems is presented. Two approximations going beyond the thermal RPA namely renormalized thermal RPA and thermal second RPA are formulated.

  16. A semiclassical approach to many-body interference in Fock-space

    Energy Technology Data Exchange (ETDEWEB)

    Engl, Thomas

    2015-11-01

    Many-body systems draw ever more physicists' attention. Such an increase of interest often comes along with the development of new theoretical methods. In this thesis, a non-perturbative semiclassical approach is developed, which allows to analytically study many-body interference effects both in bosonic and fermionic Fock space and is expected to be applicable to many research areas in physics ranging from Quantum Optics and Ultracold Atoms to Solid State Theory and maybe even High Energy Physics. After the derivation of the semiclassical approximation, which is valid in the limit of large total number of particles, first applications manifesting the presence of many-body interference effects are shown. Some of them are confirmed numerically thus verifying the semiclassical predictions. Among these results are coherent back-/forward-scattering in bosonic and fermionic Fock space as well as a many-body spin echo, to name only the two most important ones.

  17. A quantum many-body spin system in an optical lattice clock

    CERN Document Server

    Martin, M J; Swallows, M D; Zhang, X; Benko, C; von-Stecher, J; Gorshkov, A V; Rey, A M; Ye, Jun

    2013-01-01

    Strongly interacting quantum many-body systems are fundamentally compelling and ubiquitous in science. However, their complexity generally prevents exact solutions of their dynamics. Precisely engineered ultracold atomic gases are emerging as a powerful tool to unravel these challenging physical problems. Here we present a new laboratory for the study of many-body effects: strongly interacting two-level systems formed by the clock states in ${}^{87}$Sr, which are used to realize a neutral atom optical clock that performs at the highest level of optical-atomic coherence and with precision near the limit set by quantum fluctuations. Our measurements of the collective spin evolution reveal signatures of many-body dynamics, including beyond-mean-field effects. We derive a many-body Hamiltonian that describes the experimental observation of severely distorted lineshapes, atomic spin coherence decay, density-dependent frequency shifts, and correlated quantum spin noise. These investigations open the door to explori...

  18. Many-body theory for the anti shielding factor of lithium atom

    Science.gov (United States)

    Mahapatra, P. C.; Rao, B. K.

    1990-03-01

    The Sternheimer anti-shielding factor of lithium atom has been calculated using linked cluster many-body perturbation theoretical technique. The results obtained compare well with some of the values available in the literature.

  19. Many-body generalization of the Z2 topological invariant for the quantum spin Hall effect

    OpenAIRE

    Lee, Sung-Sik; Ryu, Shinsei

    2007-01-01

    We propose a many-body generalization of the Z2 topological invariant for the quantum spin Hall insulator, which does not rely on single-particle band structures. The invariant is derived as a topological obstruction that distinguishes topologically distinct many-body ground states on a torus. It is also expressed as a Wilson-loop of the SU(2) Berry gauge field, which is quantized due to the time-reversal symmetry.

  20. Many-Body Generalization of the Z2 Topological Invariant for the Quantum Spin Hall Effect

    Science.gov (United States)

    Lee, Sung-Sik; Ryu, Shinsei

    2008-05-01

    We propose a many-body generalization of the Z2 topological invariant for the quantum spin Hall insulator, which does not rely on single-particle band structures. The invariant is derived as a topological obstruction that distinguishes topologically distinct many-body ground states on a torus. It is also expressed as a Wilson loop of the SU(2) Berry gauge field, which is quantized due to time-reversal symmetry.

  1. On the origin of spurious errors in many-body expansion for water cluster

    Indian Academy of Sciences (India)

    SOUMEN SAHA; M RAM VIVEK; G NARAHARI SASTRY

    2017-07-01

    Many-body expansion (MBE) has been carried out to investigate two- to five-body energy terms and their contributions to the interaction energy (IE) of (H₂O)₁₅ cluster. We have observed that the erroneous contribution of many-body terms on IE originated from cheaper convergence thresholds set as default in popular quantum mechanics packages. The propagation of errors from smaller to higher-body terms, due to the combinatorial nature of MBE, is also observed.

  2. BOOK REVIEW: Many-Body Quantum Theory in Condensed Matter Physics—An Introduction

    Science.gov (United States)

    Logan, D. E.

    2005-02-01

    This is undoubtedly an ambitious book. It aims to provide a wide ranging, yet self-contained and pedagogical introduction to techniques of quantum many-body theory in condensed matter physics, without losing mathematical `rigor' (which I hope means rigour), and with an eye on physical insight, motivation and application. The authors certainly bring plenty of experience to the task, the book having grown out of their graduate lectures at the Niels Bohr Institute in Copenhagen over a five year period, with the feedback and refinement this presumably brings. The book is also of course ambitious in another sense, for it competes in the tight market of general graduate/advanced undergraduate texts on many-particle physics. Prospective punters will thus want reasons to prefer it to, or at least give it space beside, well established texts in the field. Subject-wise, the book is a good mix of the ancient and modern, the standard and less so. Obligatory chapters deal with the formal cornerstones of many-body theory, from second quantization, time-dependence in quantum mechanics and linear response theory, to Green's function and Feynman diagrams. Traditional topics are well covered, including two chapters on the electron gas, chapters on phonons and electron phonon coupling, and a concise account of superconductivity (confined, no doubt judiciously, to the conventional BCS case). Less mandatory, albeit conceptually vital, subjects are also aired. These include a chapter on Fermi liquid theory, from both semi-classical and microscopic perspectives, and a freestanding account of one-dimensional electron gases and Luttinger liquids which, given the enormity of the topic, is about as concise as it could be without sacrificing clarity. Quite naturally, the authors' own interests also influence the choice of material covered. A persistent theme, which brings a healthy topicality to the book, is the area of transport in mesoscopic systems or nanostructures. Two chapters, some

  3. Nicholas Metropolis Award for Outstanding Doctoral Thesis Work in Computational Physics: Quantum many-body physics of ultracold molecules in optical lattices: models and simulation methods

    Science.gov (United States)

    Wall, Michael

    2014-03-01

    Experimental progress in generating and manipulating synthetic quantum systems, such as ultracold atoms and molecules in optical lattices, has revolutionized our understanding of quantum many-body phenomena and posed new challenges for modern numerical techniques. Ultracold molecules, in particular, feature long-range dipole-dipole interactions and a complex and selectively accessible internal structure of rotational and hyperfine states, leading to many-body models with long range interactions and many internal degrees of freedom. Additionally, the many-body physics of ultracold molecules is often probed far from equilibrium, and so algorithms which simulate quantum many-body dynamics are essential. Numerical methods which are to have significant impact in the design and understanding of such synthetic quantum materials must be able to adapt to a variety of different interactions, physical degrees of freedom, and out-of-equilibrium dynamical protocols. Matrix product state (MPS)-based methods, such as the density-matrix renormalization group (DMRG), have become the de facto standard for strongly interacting low-dimensional systems. Moreover, the flexibility of MPS-based methods makes them ideally suited both to generic, open source implementation as well as to studies of the quantum many-body dynamics of ultracold molecules. After introducing MPSs and variational algorithms using MPSs generally, I will discuss my own research using MPSs for many-body dynamics of long-range interacting systems. In addition, I will describe two open source implementations of MPS-based algorithms in which I was involved, as well as educational materials designed to help undergraduates and graduates perform research in computational quantum many-body physics using a variety of numerical methods including exact diagonalization and static and dynamic variational MPS methods. Finally, I will mention present research on ultracold molecules in optical lattices, such as the exploration of

  4. Renormalized Effective QCD Hamiltonian Gluonic Sector

    CERN Document Server

    Robertson, D G; Szczepaniak, A P; Ji, C R; Cotanch, S R

    1999-01-01

    Extending previous QCD Hamiltonian studies, we present a new renormalization procedure which generates an effective Hamiltonian for the gluon sector. The formulation is in the Coulomb gauge where the QCD Hamiltonian is renormalizable and the Gribov problem can be resolved. We utilize elements of the Glazek and Wilson regularization method but now introduce a continuous cut-off procedure which eliminates non-local counterterms. The effective Hamiltonian is then derived to second order in the strong coupling constant. The resulting renormalized Hamiltonian provides a realistic starting point for approximate many-body calculations of hadronic properties for systems with explicit gluon degrees of freedom.

  5. Constraining differential renormalization in abelian gauge theories

    CERN Document Server

    del Águila, F; Tapia, R M; Pérez-Victoria, M

    1998-01-01

    We present a procedure of differential renormalization at the one loop level which avoids introducing unnecessary renormalization constants and automatically preserves abelian gauge invariance. The amplitudes are expressed in terms of a basis of singular functions. The local terms appearing in the renormalization of these functions are determined by requiring consistency with the propagator equation. Previous results in abelian theories, with and without supersymmetry, are discussed in this context.

  6. Conformation space renormalization of polymers. I. Single chain equilibrium properties using Wilson-type renormalization

    Science.gov (United States)

    Oono, Y.; Freed, Karl F.

    1981-07-01

    A conformation space renormalization group is developed to describe polymer excluded volume in single polymer chains. The theory proceeds in ordinary space in terms of position variables and the contour variable along the chain, and it considers polymers of fixed chain length. The theory is motivated along two lines. The first presents the renormalization group transformation as the means for extracting the macroscopic long wavelength quantities from the theory. An alternative viewpoint shows how the renormalization group transformation follows as a natural consequence of an attempt to correctly treat the presence of a cut-off length scale. It is demonstrated that the current configuration space renormalization method has a one-to-one correspondence with the Wilson-Fisher field theory formulation, so our method is valid to all orders in ɛ = 4-d where d is the spatial dimensionality. This stands in contrast to previous attempts at a configuration space renormalization approach which are limited to first order in ɛ because they arbitrarily assign monomers to renormalized ''blobs.'' In the current theory the real space chain conformations dictate the coarse graining transformation. The calculations are presented to lowest order in ɛ to enable the development of techniques necessary for the treatment of dynamics in Part II. The theory is presented both in terms of the simple delta function interaction as well as using realistic-type interaction potentials. This illustrates the renormalization of the interactions, the emergence of renormalized many-body interactions, and the complexity of the theta point.

  7. Potential of mean force between like-charged nanoparticles: Many-body effect

    CERN Document Server

    Zhang, Xi; Shi, Ya-Zhou; Zhu, Xiao-Long; Tan, Zhi-Jie

    2016-01-01

    Ion-mediated interaction is important for the properties of polyelectrolytes such as colloids and nucleic acids. The effective pair interactions between two polyelectrolytes have been investigated extensively, but the many-body effect for multiple polyelectrolytes still remains elusive. In this work, the many-body effect in potential of mean force (PMF) between like-charged nanoparticles in various salt solutions has been comprehensively examined by Monte Carlo simulation and the nonlinear Poisson-Boltzmann theory. Our calculations show that, at high 1:1 salt, the PMF is weakly repulsive and appears additive, while at low 1:1 salt, the additive assumption overestimates the repulsive many-body PMF. At low 2:2 salt, the pair PMF appears weakly repulsive while the many-body PMF can become attractive. In contrast, at high 2:2 salt, the pair PMF is apparently attractive while the many-body effect can cause a weaker attractive PMF than that from the additive assumption. Our microscopic analyses suggest that the elu...

  8. Direct observation of ultrafast many-body electron dynamics in an ultracold Rydberg gas

    Science.gov (United States)

    Takei, Nobuyuki; Sommer, Christian; Genes, Claudiu; Pupillo, Guido; Goto, Haruka; Koyasu, Kuniaki; Chiba, Hisashi; Weidemüller, Matthias; Ohmori, Kenji

    2016-11-01

    Many-body correlations govern a variety of important quantum phenomena such as the emergence of superconductivity and magnetism. Understanding quantum many-body systems is thus one of the central goals of modern sciences. Here we demonstrate an experimental approach towards this goal by utilizing an ultracold Rydberg gas generated with a broadband picosecond laser pulse. We follow the ultrafast evolution of its electronic coherence by time-domain Ramsey interferometry with attosecond precision. The observed electronic coherence shows an ultrafast oscillation with a period of 1 femtosecond, whose phase shift on the attosecond timescale is consistent with many-body correlations among Rydberg atoms beyond mean-field approximations. This coherent and ultrafast many-body dynamics is actively controlled by tuning the orbital size and population of the Rydberg state, as well as the mean atomic distance. Our approach will offer a versatile platform to observe and manipulate non-equilibrium dynamics of quantum many-body systems on the ultrafast timescale.

  9. Chaos Many-Body Engine v03: A new version of code C# for chaos analysis of relativistic many-body systems with reactions

    Science.gov (United States)

    Grossu, I. V.; Besliu, C.; Jipa, Al.; Felea, D.; Esanu, T.; Stan, E.; Bordeianu, C. C.

    2013-04-01

    In this paper we present a new version of the Chaos Many-Body Engine C# application (Grossu et al. 2012 [1]). In order to benefit from the latest technological advantages, we migrated the application from .Net Framework 2.0 to .Net Framework 4.0. New tools were implemented also. Trying to estimate the particle interactions dependence on initial conditions, we considered a new distance, which takes into account only the structural differences between two systems. We used this distance for implementing the “Structural Lyapunov” function. We propose also a new precision test based on temporal reversed simulations. New version program summaryProgram title: Chaos Many-Body Engine v03 Catalogue identifier: AEGH_v3_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEGH_v3_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 214429 No. of bytes in distributed program, including test data, etc.: 9512380 Distribution format: tar.gz Programming language: Visual C# .Net 2010 Computer: PC Operating system: .Net Framework 4.0 running on MS Windows RAM: 128 MB Classification: 24.60.Lz, 05.45.a Catalogue identifier of previous version: AEGH_v2_0 Journal reference of previous version: Computer Physics Communications 183 (2012) 1055-1059 Does the new version supersede the previous version?: Yes Nature of problem: Chaos analysis of three-dimensional, relativistic many-body systems with reactions. Solution method: Second order Runge-Kutta algorithm. Implementation of temporal reversed simulation precision test, and “Structural Lyapunov” function. In order to benefit from the advantages involved in the latest technologies (e.g. LINQ Queries [2]), Chaos Many-Body Engine was migrated from .Net Framework 2.0 to .Net Framework 4.0. In addition to existing energy conservation

  10. Quantum many-body dynamics of ultracold atoms in optical lattices

    Energy Technology Data Exchange (ETDEWEB)

    Kessler, Stefan

    2014-04-15

    Ultracold atoms can be trapped in periodic intensity patterns of light created by counterpropagating laser beams, so-called optical lattices. In contrast to its natural counterpart, electrons in a solid state crystal, this man-made setup is very clean and highly isolated from environmental degrees of freedom. Moreover, to a large extent, the experimenter has dynamical control over the relevant system parameters: the interaction between atoms, the tunneling amplitude between lattice sites, and even the dimensionality of the lattice. These advantages render this system a unique platform for the simulation of quantum many-body dynamics for various lattice Hamiltonians as has been demonstrated in several experiments by now. The most significant step in recent times has arguably been the introduction of single-site detection of individual atoms in optical lattices. This technique, based on fluorescence microscopy, opens a new doorway for the study of quantum many-body states: the detection of the microscopic atom configuration. In this thesis, we theoretically explore the dynamics of ultracold atoms in optical lattices for various setups realized in present-day experiments. Our main focus lies on aspects that become experimentally accessible by (realistic extensions of) the novel single-site measurement technique. The first part deals with the expansion of initially confined atoms in a homogeneous lattice, which is one way to create atomic motion in experiments. We analyze the buildup of spatial correlations during the expansion of a finitely extended band insulating state in one dimension. The numerical simulation reveals the creation of remote spin-entangled fermions in the strongly interacting regime. We discuss the experimental observation of such spin-entangled pairs by means of a single-site measurement. Furthermore, we suggest studying the impact of observations on the expansion dynamics for the extreme case of a projective measurement in the spatial occupation

  11. Parametric excitation and squeezing in a many-body spinor condensate.

    Science.gov (United States)

    Hoang, T M; Anquez, M; Robbins, B A; Yang, X Y; Land, B J; Hamley, C D; Chapman, M S

    2016-04-05

    Atomic spins are usually manipulated using radio frequency or microwave fields to excite Rabi oscillations between different spin states. These are single-particle quantum control techniques that perform ideally with individual particles or non-interacting ensembles. In many-body systems, inter-particle interactions are unavoidable; however, interactions can be used to realize new control schemes unique to interacting systems. Here we demonstrate a many-body control scheme to coherently excite and control the quantum spin states of an atomic Bose gas that realizes parametric excitation of many-body collective spin states by time varying the relative strength of the Zeeman and spin-dependent collisional interaction energies at multiples of the natural frequency of the system. Although parametric excitation of a classical system is ineffective from the ground state, we show that in our experiment, parametric excitation from the quantum ground state leads to the generation of quantum squeezed states.

  12. Many-body dipole-induced dipole model for electrorheological fluids

    Institute of Scientific and Technical Information of China (English)

    Huang Ji-Ping; Yu Kin-Wah

    2004-01-01

    Theoretical investigations on electrorheological (ER) fluids usually rely on computer simulations. An initial approach for these studies would be the point-dipole (PD) approximation, which is known to err considerably when the particles approach and finally touch each other due to many-body and multipolar interactions. Thus various works have attempted to go beyond the PD model. Being beyond the PD model, previous attempts have been restricted to either local-field effects only or multipolar effects only, but not both. For instance, we recently proposed a dipoleinduced-dipole (DID) model which is shown to be both more accurate than the PD model and easy to use. This work is necessary because the many-body (local-field) effect is included to put forth the many-body DID model. The results show that the multipolar interactions can indeed be dominant over the dipole interaction, while the local-field effect may yield a correction.

  13. Helium atom excitations by the GW and Bethe-Salpeter many-body formalism

    CERN Document Server

    Li, Jing; Duchemin, Ivan; Blase, Xavier; Olevano, Valerio

    2016-01-01

    Helium atom is the simplest many-body electronic system provided by nature. The exact solution to the Schr\\"odinger equation is known for helium ground and excited states, and represents a workbench for any many-body methodology. Here we check ab initio many-body GW approximation and Bethe-Salpeter equation (BSE) against helium exact solution. Starting from Hartree-Fock, we show that GW and BSE yield impressingly accurate results on excitation energies and oscillator strength. These findings suggest that the accuracy of BSE and GW approximations is not significantly limited by self-interaction and self-screening problems even in this few electron limit. We further discuss our results in comparison to those obtained by time-dependent density-functional theory.

  14. Observation of entanglement propagation in a quantum many-body system

    CERN Document Server

    Jurcevic, P; Hauke, P; Hempel, C; Zoller, P; Blatt, R; Roos, C F

    2014-01-01

    The key to explaining a wide range of quantum phenomena is understanding how entanglement propagates around many-body systems. Furthermore, the controlled distribution of entanglement is of fundamental importance for quantum communication and computation. In many situations, quasiparticles are the carriers of information around a quantum system and are expected to distribute entanglement in a fashion determined by the system interactions. Here we report on the observation of magnon quasiparticle dynamics in a one-dimensional many-body quantum system of trapped ions representing an Ising spin model. Using the ability to tune the effective interaction range, and to prepare and measure the quantum state at the individual particle level, we observe new quasiparticle phenomena. For the first time, we reveal the entanglement distributed by quasiparticles around a many-body system. Second, for long-range interactions we observe the divergence of quasiparticle velocity and breakdown of the light-cone picture that is ...

  15. Scaling approach to quantum non-equilibrium dynamics of many-body systems

    Energy Technology Data Exchange (ETDEWEB)

    Gritsev, Vladimir; Barmettler, Peter [Physics Department, University of Fribourg, Chemin du Musee 3, 1700 Fribourg (Switzerland); Demler, Eugene, E-mail: vladimir.gritsev@unifr.c [Lyman Laboratory of Physics, Physics Department, Harvard University, 17 Oxford Street, Cambridge, MA 02138 (United States)

    2010-11-15

    Understanding the non-equilibrium quantum dynamics of many-body systems is one of the most challenging problems in modern theoretical physics. While numerous approximate and exact solutions exist for systems in equilibrium, examples of non-equilibrium dynamics of many-body systems that allow reliable theoretical analysis are few and far between. In this paper, we discuss a broad class of time-dependent interacting systems subject to external linear and parabolic potentials, for which the many-body Schroedinger equation can be solved using a scaling transformation. We demonstrate that scaling solutions exist for both local and non-local interactions, and derive appropriate self-consistency equations. We apply this approach to several specific experimentally relevant examples of interacting bosons in one and two dimensions. As an intriguing result, we find that weakly and strongly interacting Bose gases expanding from a parabolic trap can exhibit very similar dynamics.

  16. Accessing Many-Body Localized States through the Generalized Gibbs Ensemble

    Science.gov (United States)

    Inglis, Stephen; Pollet, Lode

    2016-09-01

    We show how the thermodynamic properties of large many-body localized systems can be studied using quantum Monte Carlo simulations. We devise a heuristic way of constructing local integrals of motion of high quality, which are added to the Hamiltonian in conjunction with Lagrange multipliers. The ground state simulation of the shifted Hamiltonian corresponds to a high-energy state of the original Hamiltonian in the case of exactly known local integrals of motion. The inevitable mixing between eigenstates as a consequence of nonperfect integrals of motion is weak enough such that the characteristics of many-body localized systems are not averaged out, unlike the standard ensembles of statistical mechanics. Our method paves the way to study higher dimensions and indicates that a fully many-body localized phase in 2D, where (nearly) all eigenstates are localized, is likely to exist.

  17. Positive Tensor Network Approach for Simulating Open Quantum Many-Body Systems

    Science.gov (United States)

    Werner, A. H.; Jaschke, D.; Silvi, P.; Kliesch, M.; Calarco, T.; Eisert, J.; Montangero, S.

    2016-06-01

    Open quantum many-body systems play an important role in quantum optics and condensed matter physics, and capture phenomena like transport, the interplay between Hamiltonian and incoherent dynamics, and topological order generated by dissipation. We introduce a versatile and practical method to numerically simulate one-dimensional open quantum many-body dynamics using tensor networks. It is based on representing mixed quantum states in a locally purified form, which guarantees that positivity is preserved at all times. Moreover, the approximation error is controlled with respect to the trace norm. Hence, this scheme overcomes various obstacles of the known numerical open-system evolution schemes. To exemplify the functioning of the approach, we study both stationary states and transient dissipative behavior, for various open quantum systems ranging from few to many bodies.

  18. Blocking transport resonances via Kondo many-body entanglement in quantum dots

    Science.gov (United States)

    Niklas, Michael; Smirnov, Sergey; Mantelli, Davide; Margańska, Magdalena; Nguyen, Ngoc-Viet; Wernsdorfer, Wolfgang; Cleuziou, Jean-Pierre; Grifoni, Milena

    2016-08-01

    Many-body entanglement is at the heart of the Kondo effect, which has its hallmark in quantum dots as a zero-bias conductance peak at low temperatures. It signals the emergence of a conducting singlet state formed by a localized dot degree of freedom and conduction electrons. Carbon nanotubes offer the possibility to study the emergence of the Kondo entanglement by tuning many-body correlations with a gate voltage. Here we show another side of Kondo correlations, which counterintuitively tend to block conduction channels: inelastic co-tunnelling lines in the magnetospectrum of a carbon nanotube strikingly disappear when tuning the gate voltage. Considering the global SU(2) \\xotime SU(2) symmetry of a nanotube coupled to leads, we find that only resonances involving flips of the Kramers pseudospins, associated to this symmetry, are observed at temperatures and voltages below the corresponding Kondo scale. Our results demonstrate the robust formation of entangled many-body states with no net pseudospin.

  19. Thermal supercurrent in non-reciprocal many-body near field electromagnetic heat transfer

    CERN Document Server

    Zhu, Linxiao

    2016-01-01

    We consider the consequence of non-reciprocity in near-field heat transfer by studying systems consisting of magneto-optical nanoparticles. We demonstrate that in thermal equilibrium, non-reciprocal many-body system can support a persistent directional heat current, i.e. thermal supercurrent, without violating the second law of thermodynamics. Such a thermal supercurrent can not occur in reciprocal systems, and can only arise in many-body systems. The use of non-reciprocity therefore points to a new regime of near-field heat transfer for the control of heat flow in the nanoscale.

  20. Persistent Directional Current at Equilibrium in Nonreciprocal Many-Body Near Field Electromagnetic Heat Transfer

    Science.gov (United States)

    Zhu, Linxiao; Fan, Shanhui

    2016-09-01

    We consider the consequence of nonreciprocity in near-field heat transfer by studying systems consisting of magneto-optical nanoparticles. We demonstrate that, in thermal equilibrium, a nonreciprocal many-body system in heat transfer can support a persistent directional heat current, without violating the second law of thermodynamics. Such a persistent directional heat current cannot occur in reciprocal systems, and can only arise in many-body systems in heat transfer. The use of nonreciprocity therefore points to a new regime of near-field heat transfer for the control of heat flow in the nanoscale.

  1. Exact many-body dynamics with stochastic one-body density matrix evolution

    Energy Technology Data Exchange (ETDEWEB)

    Lacroix, D

    2004-05-01

    In this article, we discuss some properties of the exact treatment of the many-body problem with stochastic Schroedinger equation (SSE). Starting from the SSE theory, an equivalent reformulation is proposed in terms of quantum jumps in the density matrix space. The technical details of the derivation a stochastic version of the Liouville von Neumann equation are given. It is shown that the exact Many-Body problem could be replaced by an ensemble of one-body density evolution, where each density matrix evolves according to its own mean-field augmented by a one-body noise. (author)

  2. Renormalization Scheme Dependence and Renormalization Group Summation

    CERN Document Server

    McKeon, D G C

    2016-01-01

    We consider logarithmic contributions to the free energy, instanton effective action and Laplace sum rules in QCD that are a consequence of radiative corrections. Upon summing these contributions by using the renormalization group, all dependence on the renormalization scale parameter mu cancels. The renormalization scheme dependence in these processes is examined, and a renormalization scheme is found in which the effect of higher order radiative corrections is absorbed by the behaviour of the running coupling.

  3. Many-body physics and the capacity of quantum channels with memory

    Energy Technology Data Exchange (ETDEWEB)

    Plenio, M B; Virmani, S [QOLS, Blackett Laboratory, Imperial College London, Prince Consort Road, London SW7 2BW (United Kingdom)], E-mail: s.virmani@imperial.ac.uk

    2008-04-15

    In most studies of the capacity of quantum channels, it is assumed that the errors in the use of each channel are independent. However, recent work has begun to investigate the effects of memory or correlations in the error, and has led to suggestions that there can be interesting non-analytic behaviour in the capacity of such channels. In a previous paper, we pursued this issue by connecting the study of channel capacities under correlated error to the study of critical behaviour in many-body physics. This connection enables the use of techniques from many-body physics to either completely solve or understand qualitatively a number of interesting models of correlated error with analogous behaviour to associated many-body systems. However, in order for this approach to work rigorously, there are a number of technical properties that need to be established for the lattice systems being considered. In this paper, we discuss these properties in detail, and establish them for some classes of many-body system.

  4. Many-body problems with composite particles and q-Heisenberg algebras

    Energy Technology Data Exchange (ETDEWEB)

    Avancini, S.S. [Santa Catarina Univ., Florianopolis, SC (Brazil). Dept. de Fisica; Krein, G.

    1994-07-01

    It is proposed to employ deformed communication relations to treat many body problems of composite particles. The deformation parameter is interpreted as a measure of the effects of the statistics of the internal degrees of freedom of the composite particles. A simple application of the method is made for the case of a gas of composite bosons. (author). 14 refs.

  5. Partial and quasi dynamical symmetries in quantum many-body systems

    CERN Document Server

    Leviatan, A

    2014-01-01

    We introduce the notions of partial dynamical symmetry (PDS) and quasi dynamical symmetry (QDS) and demonstrate their relevance to nuclear spectroscopy, to quantum phase transitions and to mixed systems with regularity and chaos. The analysis serves to highlight the potential role of PDS and QDS towards understanding the emergent "simplicity out of complexity" exhibited by complex many-body systems.

  6. Physics in one dimension: theoretical concepts for quantum many-body systems.

    Science.gov (United States)

    Schönhammer, K

    2013-01-09

    Various sophisticated approximation methods exist for the description of quantum many-body systems. It was realized early on that the theoretical description can simplify considerably in one-dimensional systems and various exact solutions exist. The focus in this introductory paper is on fermionic systems and the emergence of the Luttinger liquid concept.

  7. Measuring entanglement entropy of a generic many-body system with a quantum switch.

    Science.gov (United States)

    Abanin, Dmitry A; Demler, Eugene

    2012-07-13

    Entanglement entropy has become an important theoretical concept in condensed matter physics because it provides a unique tool for characterizing quantum mechanical many-body phases and new kinds of quantum order. However, the experimental measurement of entanglement entropy in a many-body system is widely believed to be unfeasible, owing to the nonlocal character of this quantity. Here, we propose a general method to measure the entanglement entropy. The method is based on a quantum switch (a two-level system) coupled to a composite system consisting of several copies of the original many-body system. The state of the switch controls how different parts of the composite system connect to each other. We show that, by studying the dynamics of the quantum switch only, the Rényi entanglement entropy of the many-body system can be extracted. We propose a possible design of the quantum switch, which can be realized in cold atomic systems. Our work provides a route towards testing the scaling of entanglement in critical systems as well as a method for a direct experimental detection of topological order.

  8. Many-body localization in Ising models with random long-range interactions

    Science.gov (United States)

    Li, Haoyuan; Wang, Jia; Liu, Xia-Ji; Hu, Hui

    2016-12-01

    We theoretically investigate the many-body localization phase transition in a one-dimensional Ising spin chain with random long-range spin-spin interactions, Vi j∝|i-j |-α , where the exponent of the interaction range α can be tuned from zero to infinitely large. By using exact diagonalization, we calculate the half-chain entanglement entropy and the energy spectral statistics and use them to characterize the phase transition towards the many-body localization phase at infinite temperature and at sufficiently large disorder strength. We perform finite-size scaling to extract the critical disorder strength and the critical exponent of the divergent localization length. With increasing α , the critical exponent experiences a sharp increase at about αc≃1.2 and then gradually decreases to a value found earlier in a disordered short-ranged interacting spin chain. For α localized and the increase in the disorder strength may drive a transition between two many-body localized phases. In contrast, for α >αc , the transition is from a thermalized phase to the many-body localization phase. Our predictions could be experimentally tested with an ion-trap quantum emulator with programmable random long-range interactions, or with randomly distributed Rydberg atoms or polar molecules in lattices.

  9. Many-Body Effect in Spin Dephasing in n-Type GaAs Quantum Wells

    Institute of Scientific and Technical Information of China (English)

    WENG Ming-Qi; WU Ming-Wei

    2005-01-01

    @@ By constructing and numerically solving the kinetic Bloch equations we perform a many-body study of the spin dephasing due to the D'yakonov-Perel' effect in n-type GaAs (100) quantum wells for high temperatures.

  10. Interferometric measurements of many-body topological invariants using mobile impurities

    Science.gov (United States)

    Grusdt, F.; Yao, N. Y.; Abanin, D.; Fleischhauer, M.; Demler, E.

    2016-01-01

    Topological quantum phases cannot be characterized by Ginzburg–Landau type order parameters, and are instead described by non-local topological invariants. Experimental platforms capable of realizing such exotic states now include synthetic many-body systems such as ultracold atoms or photons. Unique tools available in these systems enable a new characterization of strongly correlated many-body states. Here we propose a general scheme for detecting topological order using interferometric measurements of elementary excitations. The key ingredient is the use of mobile impurities that bind to quasiparticles of a host many-body system. Specifically, we show how fractional charges can be probed in the bulk of fractional quantum Hall systems. We demonstrate that combining Ramsey interference with Bloch oscillations can be used to measure Chern numbers characterizing the dispersion of individual quasiparticles, which gives a direct probe of their fractional charges. Possible extensions of our method to other many-body systems, such as spin liquids, are conceivable. PMID:27312285

  11. Efficient molecular dynamics simulations with many-body potentials on graphics processing units

    CERN Document Server

    Fan, Zheyong; Vierimaa, Ville; Harju, Ari

    2016-01-01

    Graphics processing units have been extensively used to accelerate classical molecular dynamics simulations. However, there is much less progress on the acceleration of force evaluations for many-body potentials compared to pairwise ones. In the conventional force evaluation algorithm for many-body potentials, the force, virial stress, and heat current for a given atom are accumulated within different loops, which could result in write conflict between different threads in a CUDA kernel. In this work, we provide a new force evaluation algorithm, which is based on an explicit pairwise force expression for many-body potentials derived recently [Phys. Rev. B 92 (2015) 094301]. In our algorithm, the force, virial stress, and heat current for a given atom can be accumulated within a single thread and is free of write conflicts. We discuss the formulations and algorithms and evaluate their performance. A new open-source code, GPUMD, is developed based on the proposed formulations. For the Tersoff many-body potentia...

  12. Efficient molecular dynamics simulations with many-body potentials on graphics processing units

    Science.gov (United States)

    Fan, Zheyong; Chen, Wei; Vierimaa, Ville; Harju, Ari

    2017-09-01

    Graphics processing units have been extensively used to accelerate classical molecular dynamics simulations. However, there is much less progress on the acceleration of force evaluations for many-body potentials compared to pairwise ones. In the conventional force evaluation algorithm for many-body potentials, the force, virial stress, and heat current for a given atom are accumulated within different loops, which could result in write conflict between different threads in a CUDA kernel. In this work, we provide a new force evaluation algorithm, which is based on an explicit pairwise force expression for many-body potentials derived recently (Fan et al., 2015). In our algorithm, the force, virial stress, and heat current for a given atom can be accumulated within a single thread and is free of write conflicts. We discuss the formulations and algorithms and evaluate their performance. A new open-source code, GPUMD, is developed based on the proposed formulations. For the Tersoff many-body potential, the double precision performance of GPUMD using a Tesla K40 card is equivalent to that of the LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) molecular dynamics code running with about 100 CPU cores (Intel Xeon CPU X5670 @ 2.93 GHz).

  13. Thermodynamics from three-dimensional many-body fragmentation simulations on a cellular automaton model.

    Science.gov (United States)

    Lejeune, A; Perdang, J

    2004-10-01

    The thermal equilibrium of many-body systems subject to finite range interactions is investigated numerically, by means of a multipurpose 3D cellular automaton dynamic model developed by the authors. The numerical experiments, carried out at fixed number of bodies, volume and energy, demonstrate the formation of an equilibrium among 3D aggregates of bodies. The distribution of the aggregates against size obeys a power law of (negative) exponent tau approximately 2.2 (against 1.3 in 2D). Our experiments, indicating that the exponent is insensitive to the precise parameter values and the precise parametrization of the interactions, are consistent with the idea of the existence of a universality class corresponding to the thermal equilibrium. The numerical value for the exponent tau is in agreement with the theoretical thermal equilibrium analyses based on various other approaches, numerical and semianalytical, indicating that the cellular automaton approach provides an adequate methodology to investigate thermal equilibria. In this paper, as an illustration of this method, we refer to the problem of formation of clusters of nucleons in heavy ion collisions of nuclei leading on to fragmentation. The theoretical tau value, however, corresponding to the thermal equilibrium among the aggregation clusters, is 15 percent lower than the empirical value ( approximately 2.6 ) , as measured in laboratory nuclear fragmentation experiments induced by collision. There is then only a very approximate correspondence between the experimental and the thermal equilibrium value. On the basis of the results of this paper and of a previous paper of this series, we conjecture that the approximate agreement is due to a partial establishment of a thermodynamic equilibrium during the collision of the nuclei. The thermal equilibrium gives the main contribution to the observed tau value; the deviation from this possibly universal value is largely the consequence of the lack of full thermal

  14. Time-dependent quantum many-body systems. Linear response, electronic transport, and reduced density matrices

    Energy Technology Data Exchange (ETDEWEB)

    Appel, H.

    2007-05-15

    In part I of this work we present a double-pole approximation (DPA) to the response equations of time-dependent density functional theory (TDDFT). The double-pole approximation provides an exact description of systems with two strongly coupled excitations which are isolated from the rest of the spectrum. In contrast to the traditional single-pole approximation of TDDFT the DPA also yields corrections to the Kohn-Sham oscillator strengths. We also demonstrate how to invert the double-pole solution which allows us to predict matrix elements of the exchange-correlation kernel f{sub xc} from experimental input. We attempt some first steps towards a time-dependent generalization of reduced density matrix functional theory (RDMFT). In part II we derive equations of motion for natural orbitals and occupation numbers. Using the equation of motion for the occupation numbers we show that an adiabatic extension of presently known ground-state functionals of static RDMFT always leads to occupation numbers which are constant in time. From the stationary conditions of the equations of motion for the N-body correlations (correlated parts of the N-body matrices) we derive a new class of ground-state functionals which can be used in static RDMFT. Applications are presented for a one-dimensional model system where the time-dependent many-body Schroedinger equation can be propagated numerically. We use optimal control theory to find optimized laser pulses for transitions in a model for atomic Helium. From the numerically exact correlated wavefunction we extract the exact time evolution of natural orbitals and occupation numbers for (i) laser-driven Helium and (ii) electron-ion scattering. Part III of this work considers time-dependent quantum transport within TDDFT. We present an algorithm for the calculation of extended eigenstates of single-particle Hamiltonians which is especially tailored to a finite-difference discretization of the Schroedinger equation. We consider the

  15. Finite-temperature second-order many-body perturbation and Hartree-Fock theories for one-dimensional solids: an application to Peierls and charge-density-wave transitions in conjugated polymers.

    Science.gov (United States)

    He, Xiao; Ryu, Shinsei; Hirata, So

    2014-01-14

    Finite-temperature extensions of ab initio Gaussian-basis-set spin-restricted Hartree-Fock (HF) and second-order many-body perturbation (MP2) theories are implemented for infinitely extended, periodic, one-dimensional solids and applied to the Peierls and charge-density-wave (CDW) transitions in polyyne and all-trans polyacetylene. The HF theory predicts insulating CDW ground states for both systems in their equidistant structures at low temperatures. In the same structures, they turn metallic at high temperatures. Starting from the "dimerized" low-temperature equilibrium structures, the systems need even higher temperatures to undergo a Peierls transition, which is accompanied by geometric as well as electronic distortions from dimerized to non-dimerized forms. The conventional finite-temperature MP2 theory shows a sign of divergence in any phase at any nonzero temperature and is useless. The renormalized finite-temperature MP2 (MP2R) theory is divergent only near metallic electronic structures, but is well behaved elsewhere. MP2R also predicts CDW and Peierls transitions occurring at two different temperatures. The effect of electron correlation is primarily to lower the Peierls transition temperature.

  16. Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory

    Science.gov (United States)

    Ihrig, Arvid Conrad; Wieferink, Jürgen; Zhang, Igor Ying; Ropo, Matti; Ren, Xinguo; Rinke, Patrick; Scheffler, Matthias; Blum, Volker

    2015-09-01

    A key component in calculations of exchange and correlation energies is the Coulomb operator, which requires the evaluation of two-electron integrals. For localized basis sets, these four-center integrals are most efficiently evaluated with the resolution of identity (RI) technique, which expands basis-function products in an auxiliary basis. In this work we show the practical applicability of a localized RI-variant (‘RI-LVL’), which expands products of basis functions only in the subset of those auxiliary basis functions which are located at the same atoms as the basis functions. We demonstrate the accuracy of RI-LVL for Hartree-Fock calculations, for the PBE0 hybrid density functional, as well as for RPA and MP2 perturbation theory. Molecular test sets used include the S22 set of weakly interacting molecules, the G3 test set, as well as the G2-1 and BH76 test sets, and heavy elements including titanium dioxide, copper and gold clusters. Our RI-LVL implementation paves the way for linear-scaling RI-based hybrid functional calculations for large systems and for all-electron many-body perturbation theory with significantly reduced computational and memory cost.

  17. Renormalized Volume

    CERN Document Server

    Gover, A Rod

    2016-01-01

    For any conformally compact manifold with hypersurface boundary we define a canonical renormalized volume functional and compute an explicit, holographic formula for the corresponding anomaly. For the special case of asymptotically Einstein manifolds, our method recovers the known results. The anomaly does not depend on any particular choice of regulator, but the coefficients of divergences do. We give explicit formulae for these divergences valid for any choice of regulating hypersurface; these should be relevant to recent studies of quantum corrections to entanglement entropies. The anomaly is expressed as a conformally invariant integral of a local Q-curvature that generalizes the Branson Q-curvature by including data of the embedding. In each dimension this canonically defines a higher dimensional generalization of the Willmore energy/rigid string action. We show that the variation of these energy functionals is exactly the obstruction to solving a singular Yamabe type problem with boundary data along the...

  18. Entanglement renormalization.

    Science.gov (United States)

    Vidal, G

    2007-11-30

    We propose a real-space renormalization group (RG) transformation for quantum systems on a D-dimensional lattice. The transformation partially disentangles a block of sites before coarse-graining it into an effective site. Numerical simulations with the ground state of a 1D lattice at criticality show that the resulting coarse-grained sites require a Hilbert space dimension that does not grow with successive RG transformations. As a result we can address, in a quasi-exact way, tens of thousands of quantum spins with a computational effort that scales logarithmically in the system's size. The calculations unveil that ground state entanglement in extended quantum systems is organized in layers corresponding to different length scales. At a quantum critical point, each relevant length scale makes an equivalent contribution to the entanglement of a block.

  19. Configuration Space Renormalization (CSR): a study of fractional quantization of charge in a dual-edge fractional quantum Hall system.

    Science.gov (United States)

    Tsiper, Eugene

    2006-03-01

    A renormalization procedure is designed to find a subspace of high relevance in a many-body Hilbert space. Substantial reduction in the basis size can be achieved while approaching the exact diagonalization results. The idea is to search for a set of many-particle configurations that contribute the largest weight to the exact solution of the many-body Schrödinger equation, without actually computing the exact solution. We start with some suitable set of K configurations and find the ground state of the Hamiltonian in the many-body subspace that they span. We then retain K'elements with those retained. When repeated, the procedure converges after several iterations and yields some optimal set of configurations. The resulting truncation of the Hilbert space is essentially many-body, and cannot be achieved by truncating or rotating the single-particle basis. I will discuss an application of CSR to model resonant tunneling between the edges in the fractional quantum Hall regime, which has been used to experimentally observe fractional quantization of electric charge. Clusters large enough to contain two unconnected edges are modeled. The results suggest fractional quantization of the quasiparticle charge in units of e/3 and e/5 at fillings 1/3 and 2/5.

  20. Cluster functional renormalization group

    Science.gov (United States)

    Reuther, Johannes; Thomale, Ronny

    2014-01-01

    Functional renormalization group (FRG) has become a diverse and powerful tool to derive effective low-energy scattering vertices of interacting many-body systems. Starting from a free expansion point of the action, the flow of the RG parameter Λ allows us to trace the evolution of the effective one- and two-particle vertices towards low energies by taking into account the vertex corrections between all parquet channels in an unbiased fashion. In this work, we generalize the expansion point at which the diagrammatic resummation procedure is initiated from a free UV limit to a cluster product state. We formulate a cluster FRG scheme where the noninteracting building blocks (i.e., decoupled spin clusters) are treated exactly, and the intercluster couplings are addressed via RG. As a benchmark study, we apply our cluster FRG scheme to the spin-1/2 bilayer Heisenberg model (BHM) on a square lattice where the neighboring sites in the two layers form the individual two-site clusters. Comparing with existing numerical evidence for the BHM, we obtain reasonable findings for the spin susceptibility, the spin-triplet excitation energy, and quasiparticle weight even in coupling regimes close to antiferromagnetic order. The concept of cluster FRG promises applications to a large class of interacting electron systems.

  1. Ultrafast photoelectron migration in dye-sensitized solar cells: Influence of the binding mode and many-body interactions

    Science.gov (United States)

    Hermann, G.; Tremblay, J. C.

    2016-11-01

    In the present contribution, the ultrafast photoinduced electron migration dynamics at the interface between an alizarin dye and an anatase TiO2 thin film is investigated from first principles. Comparison between a time-dependent many-electron configuration interaction ansatz and a single active electron approach sheds light on the importance of many-body effects, stemming from uniquely defined initial conditions prior to photoexcitation. Particular emphasis is put on understanding the influence of the binding mode on the migration process. The dynamics is analyzed on the basis of a recently introduced toolset in the form of electron yields, electronic fluxes, and flux densities, to reveal microscopic details of the electron migration mechanism. From the many-body perspective, insight into the nature of electron-electron and hole-hole interactions during the charge transfer process is obtained. The present results reveal that the single active electron approach yields quantitatively and phenomenologically similar results as the many-electron ansatz. Furthermore, the charge migration processes in the dye-TiO2 model clusters with different binding modes exhibit similar mechanistic pathways but on largely different time scales.

  2. Construction of an exactly solvable model of the many-body problem

    Energy Technology Data Exchange (ETDEWEB)

    Zettili, N. [King Fahd Univ. of Petrolium and Minerals, Dhahran (Saudi Arabia). Dept. of Phys.]|[Institut de Physique, Universite de Blida, Blida (Algeria); Bouayad, N. [Institut de Physique, Universite de Blida, Blida (Algeria)

    1996-11-11

    We propose here a new model for the many-body problem that can be solved exactly through the diagonalization of its Hamiltonian. This model, which is founded on a Lie algebra, serves as a useful tool for testing the accuracy of many-body approximation methods. The model consists of a one-dimensional system of two distinguishable sets of fermions interacting via a schematic two-body force. We construct this model`s Hamiltonian by means of vector operators that are the generators of an SO(2,1) group and which satisfy a Lie algebra. We incorporate into the Hamiltonian a symmetry that yields a constant of the motion which, in turn, renders the size of the Hamiltonian matrix finite. The diagonalization of this finitely dimensional matrix gives the exact values of the energy spectrum. (orig.).

  3. Construction of an exactly solvable model of the many-body problem

    Science.gov (United States)

    Zettili, Nouredine; Bouayad, Nouredine

    1996-02-01

    We propose here a new model for the many-body problem that can be solved exactly through the diagonalization of its Hamiltonian. This model, which is founded on a Lie algebra, serves as a useful tool for testing the accuracy of many-body approximation methods. The model consists of a one-dimensional system of two distinguishable sets of fermions interacting via a schematic two-body force. We construct this model's Hamiltonian by means of vector operators that are the generators of an SO(2, 1) group and which satisfy a Lie algebra. We incorporate into the Hamiltonian a symmetry that yields a constant of the motion which, in turn, renders the size of the Hamiltonian matrix finite. The diagonalization of this finitely dimensional matrix gives the exact values of the energy spectrum.

  4. Strain Control of Fermiology and Many-Body Interactions in Two-Dimensional Ruthenates

    Science.gov (United States)

    Burganov, B.; Adamo, C.; Mulder, A.; Uchida, M.; King, P. D. C.; Harter, J. W.; Shai, D. E.; Gibbs, A. S.; Mackenzie, A. P.; Uecker, R.; Bruetzam, M.; Beasley, M. R.; Fennie, C. J.; Schlom, D. G.; Shen, K. M.

    2016-05-01

    Here we demonstrate how the Fermi surface topology and quantum many-body interactions can be manipulated via epitaxial strain in the spin-triplet superconductor Sr2RuO4 and its isoelectronic counterpart Ba2RuO4 using oxide molecular beam epitaxy, in situ angle-resolved photoemission spectroscopy, and transport measurements. Near the topological transition of the γ Fermi surface sheet, we observe clear signatures of critical fluctuations, while the quasiparticle mass enhancement is found to increase rapidly and monotonically with increasing Ru-O bond distance. Our work demonstrates the possibilities for using epitaxial strain as a disorder-free means of manipulating emergent properties, many-body interactions, and potentially the superconductivity in correlated materials.

  5. Local reversibility and entanglement structure of many-body ground states

    CERN Document Server

    Kuwahara, Tomotaka; Amico, Luigi; Vedral, Vlatko

    2015-01-01

    The low-temperature physics of quantum many-body systems is largely governed by the structure of their ground states. Minimizing the energy of local interactions, ground states often reflect strong properties of locality such as the area law for entanglement entropy and the exponential decay of correlations between spatially separated observables. In this letter we present a novel characterization of locality in quantum states, which we call `local reversibility'. It characterizes the type of operations that are needed to reverse the action of a general disturbance on the state. We prove that unique ground states of gapped local Hamiltonian are locally reversible. This way, we identify new fundamental features of many-body ground states, which cannot be derived from the aforementioned properties. We use local reversibility to distinguish between states enjoying microscopic and macroscopic quantum phenomena. To demonstrate the potential of our approach, we prove specific properties of ground states, which are ...

  6. Universal dynamics of density correlations at the transition to the many-body localized state

    Science.gov (United States)

    Mierzejewski, M.; Herbrych, J.; Prelovšek, P.

    2016-12-01

    Within one-dimensional disordered models of interacting fermions, we perform a numerical study of several dynamical density correlations, which can serve as hallmarks of the transition to the many-body localized state. The results confirm that density-wave correlations exhibit quite an abrupt change with increasing disorder, with a nonvanishing long-time value characteristic for the nonergodic phase. In addition, our results reveal a logarithmic variation of correlations in time in a wide time window, which we can bring in connection with the anomalous behavior of the dynamical conductivity near the transition. Our results support the view that the transition to many-body localization can be characterized by universal dynamical exponents.

  7. Lattice methods and the nuclear few- and many-body problem

    CERN Document Server

    Lee, Dean

    2016-01-01

    We begin with a brief overview of lattice calculations using chiral effective field theory and some recent applications. We then describe several methods for computing scattering on the lattice. After that we focus on the main goal, explaining the theory and algorithms relevant to lattice simulations of nuclear few- and many-body systems. We discuss the exact equivalence of four different lattice formalisms, the Grassmann path integral, transfer matrix operator, Grassmann path integral with auxiliary fields, and transfer matrix operator with auxiliary fields. Along with our analysis we include several coding examples and a number of exercises for the calculations of few- and many-body systems at leading order in chiral effective field theory.

  8. A many-body potential approach to modelling the thermomechanical properties of actinide oxides.

    Science.gov (United States)

    Cooper, M W D; Rushton, M J D; Grimes, R W

    2014-03-12

    A many-body potential model for the description of actinide oxide systems, which is robust at high temperatures, is reported for the first time. The embedded atom method is used to describe many-body interactions ensuring good reproduction of a range of thermophysical properties (lattice parameter, bulk modulus, enthalpy and specific heat) between 300 and 3000 K for AmO2, CeO2, CmO2, NpO2, ThO2, PuO2 and UO2. Additionally, the model predicts a melting point for UO2 between 3000 and 3100 K, in close agreement with experiment. Oxygen-oxygen interactions are fixed across the actinide oxide series because it facilitates the modelling of oxide solid solutions. The new potential is also used to predict the energies of Schottky and Frenkel pair disorder processes.

  9. Non-equilibrium many-body effects in driven nonlinear resonator arrays

    CERN Document Server

    Grujic, T; Angelakis, D G; Jaksch, D

    2012-01-01

    We study the non-equilibrium behavior of optically driven dissipative coupled resonator arrays. Assuming each resonator is coupled with a two-level system via a Jaynes-Cummings interaction, we calculate the many-body steady state behavior of the system under coherent pumping and dissipation. We propose and analyze the many-body phases using experimentally accessible quantities such as the total excitation number, the emitted photon spectra and photon coherence functions for different parameter regimes. In parallel, we also compare and contrast the expected behavior of this system assuming the local nonlinearity in the cavities is generated by a generic Kerr effect rather than a Jaynes-Cummings interaction. We find that the behavior of the experimentally accessible observables produced by the two models differs for realistic regimes of interactions even when the corresponding nonlinearities are of similar strength. We analyze in detail the extra features available in the Jaynes-Cummings-Hubbard (JCH) model ori...

  10. Solving the quantum many-body problem with artificial neural networks

    Science.gov (United States)

    Carleo, Giuseppe; Troyer, Matthias

    2017-02-01

    The challenge posed by the many-body problem in quantum physics originates from the difficulty of describing the nontrivial correlations encoded in the exponential complexity of the many-body wave function. Here we demonstrate that systematic machine learning of the wave function can reduce this complexity to a tractable computational form for some notable cases of physical interest. We introduce a variational representation of quantum states based on artificial neural networks with a variable number of hidden neurons. A reinforcement-learning scheme we demonstrate is capable of both finding the ground state and describing the unitary time evolution of complex interacting quantum systems. Our approach achieves high accuracy in describing prototypical interacting spins models in one and two dimensions.

  11. Realistic Many-Body Quantum Systems vs. Full Random Matrices: Static and Dynamical Properties

    Science.gov (United States)

    Torres-Herrera, Eduardo; Karp, Jonathan; Távora, Marco; Santos, Lea

    2016-10-01

    We study the static and dynamical properties of isolated many-body quantum systems and compare them with the results for full random matrices. In doing so, we link concepts from quantum information theory with those from quantum chaos. In particular, we relate the von Neumann entanglement entropy with the Shannon information entropy and discuss their relevance for the analysis of the degree of complexity of the eigenstates, the behavior of the system at different time scales and the conditions for thermalization. A main advantage of full random matrices is that they enable the derivation of analytical expressions that agree extremely well with the numerics and provide bounds for realistic many-body quantum systems.

  12. Lattice Methods and the Nuclear Few- and Many-Body Problem

    Science.gov (United States)

    Lee, Dean

    This chapter builds upon the review of lattice methods and effective field theory of the previous chapter. We begin with a brief overview of lattice calculations using chiral effective field theory and some recent applications. We then describe several methods for computing scattering on the lattice. After that we focus on the main goal, explaining the theory and algorithms relevant to lattice simulations of nuclear few- and many-body systems. We discuss the exact equivalence of four different lattice formalisms, the Grassmann path integral, transfer matrix operator, Grassmann path integral with auxiliary fields, and transfer matrix operator with auxiliary fields. Along with our analysis we include several coding examples and a number of exercises for the calculations of few- and many-body systems at leading order in chiral effective field theory.

  13. Realistic Many-Body Quantum Systems vs. Full Random Matrices: Static and Dynamical Properties

    Directory of Open Access Journals (Sweden)

    Eduardo Jonathan Torres-Herrera

    2016-10-01

    Full Text Available We study the static and dynamical properties of isolated many-body quantum systems and compare them with the results for full random matrices. In doing so, we link concepts from quantum information theory with those from quantum chaos. In particular, we relate the von Neumann entanglement entropy with the Shannon information entropy and discuss their relevance for the analysis of the degree of complexity of the eigenstates, the behavior of the system at different time scales and the conditions for thermalization. A main advantage of full random matrices is that they enable the derivation of analytical expressions that agree extremely well with the numerics and provide bounds for realistic many-body quantum systems.

  14. Dielectric many-body effects in arrays of charged cylindrical macromolecules

    Science.gov (United States)

    Sinkovits, Daniel W.; Barros, Kipton; Dobnikar, Jure; Kandu&{Caron; C}, Matej; Naji, Ali; Podgornik, Rudolf; Luijten, Erik

    2012-02-01

    Nonuniform dielectric constants are a ubiquitous aspect of condensed-matter systems, but nevertheless widely ignored in simulations. Analytical work suggests that the polarization effects resulting from these inhomogeneities can produce many-body interactions that qualitatively alter the behavior of systems driven by electrostatic interactions, but such work relies on approximations. Recently, we have developed an algorithm that computes the fluctuating polarization charge at the interface between dielectric materials during a molecular dynamics simulation, without approximation. Here, we apply this approach to investigate arrays of charged cylindrical macromolecules in the presence of explicit counterions. We study the dielectric many-body effects as a function of separation, dielectric constant variation, and counterion valency. Our findings have implications for the aggregation of polyelectrolytes such as F-actin or DNA.

  15. Quantum thermalization through entanglement in an isolated many-body system

    CERN Document Server

    Kaufman, Adam M; Lukin, Alexander; Rispoli, Matthew; Schittko, Robert; Preiss, Philipp M; Greiner, Markus

    2016-01-01

    The concept of entropy is fundamental to thermalization, yet appears at odds with basic principles in quantum mechanics. While statistical mechanics relies on the maximization of entropy for a system at thermal equilibrium, an isolated many-body system undergoing Schr\\"{o}dinger dynamics has zero entropy because, at any given time, it is described by a single quantum state. The underlying role of quantum mechanics in many-body physics is then seemingly antithetical to the success of statistical mechanics in a large variety of systems. Here we observe experimentally how this conflict is resolved: we perform microscopy on an evolving quantum state, and we see thermalization occur on a local scale, while we measure that the full quantum state remains pure. We directly measure entanglement entropy and observe how it assumes the role of the thermal entropy in thermalization. Although the full state has zero entropy, entanglement creates local entropy that validates the use of statistical physics for local observab...

  16. Many-body effects of Coulomb interaction on Landau levels in graphene

    Science.gov (United States)

    Sokolik, A. A.; Zabolotskiy, A. D.; Lozovik, Yu. E.

    2017-03-01

    In strong magnetic fields, massless electrons in graphene populate relativistic Landau levels with the square-root dependence of each level energy on its number and magnetic field. Interaction-induced deviations from this single-particle picture were observed in recent experiments on cyclotron resonance and magneto-Raman scattering. Previous attempts to calculate such deviations theoretically using the unscreened Coulomb interaction resulted in overestimated many-body effects. This work presents many-body calculations of cyclotron and magneto-Raman transitions in single-layer graphene in the presence of Coulomb interaction, which is statically screened in the random-phase approximation. We take into account self-energy and excitonic effects as well as Landau level mixing, and achieve good agreement of our results with the experimental data for graphene on different substrates. The important role of a self-consistent treatment of the screening is found.

  17. Flow equation approach to one-body and many-body localization

    Science.gov (United States)

    Quito, Victor; Bhattacharjee, Paraj; Pekker, David; Refael, Gil

    2014-03-01

    We study one-body and many-body localization using the flow equation technique applied to spin-1/2 Hamiltonians. This technique, first introduced by Wegner, allows us to exact diagonalize interacting systems by solving a set of first-order differential equations for coupling constants. Besides, by the flow of individual operators we also compute physical properties, such as correlation and localization lengths, by looking at the flow of probability distributions of couplings in the Hilbert space. As a first example, we analyze the one-body localization problem written in terms of spins, the disordered XY model with a random transverse field. We compare the results obtained in the flow equation approach with the diagonalization in the fermionic language. For the many-body problem, we investigate the physical properties of the disordered XXZ Hamiltonian with a random transverse field in the z-direction.

  18. Complex-Dynamical Solution to Many-Body Interaction Problem and Its Applications in Fundamental Physics

    CERN Document Server

    Kirilyuk, Andrei P

    2012-01-01

    We review the recently proposed unreduced, complex-dynamical solution to many-body problem with arbitrary interaction and its application to unified solution of fundamental problems, including foundations of causally complete quantum mechanics, relativity, particle properties and cosmology. We first analyse the universal properties of many-body problem solution without any perturbative reduction and show that the emerging new quality of fundamental dynamic multivaluedness (or redundance) of resulting system configuration leads to universal concept of dynamic complexity, chaoticity and fractality of any real system behaviour. We then consider unified features of this complex dynamics. Applications of that universal description to systems at various complexity levels have been performed and in this paper we review those at the lowest, fundamental complexity levels leading to causal understanding of unified origins of quantum mechanics, relativity (special and general), elementary particles, their intrinsic prop...

  19. How should we understand non-equilibrium many-body steady states?

    Science.gov (United States)

    Maghrebi, Mohammad; Gorshkov, Alexey

    : Many-body systems with both coherent dynamics and dissipation constitute a rich class of models which are nevertheless much less explored than their dissipationless counterparts. The advent of numerous experimental platforms that simulate such dynamics poses an immediate challenge to systematically understand and classify these models. In particular, nontrivial many-body states emerge as steady states under non-equilibrium dynamics. In this talk, I use a field-theoretic approach based on the Keldysh formalism to study nonequilibrium phases and phase transitions in such models. I show that an effective temperature generically emerges as a result of dissipation, and the universal behavior including the dynamics near the steady state is described by a thermodynamic universality class. In the end, I will also discuss possibilities that go beyond the paradigm of an effective thermodynamic behavior.

  20. Toward Universality in Similarity Renormalization Group Evolved Few-body Potential Matrix Elements

    CERN Document Server

    Dainton, Brian

    2015-01-01

    We first examine how T-matrix equivalence drives the flow of similarity renormalization group (SRG) evolved potential matrix elements to a universal form, with the ultimate goal of gaining insight into universality for three-nucleon forces. In agreement with observations made previously for Lee-Suzuki transformations, regions of universal potential matrix elements are restricted to where half-on-shell T-matrix equivalence holds, but the potentials must also reproduce binding energies. We find universality in local energy regions, reflecting a local decoupling by the SRG. To continue the study in the 3-body sector, we create a simple 1-D spinless boson "theoretical laboratory" for a dramatic improvement in computational efficiency. We introduce a basis-transformation, harmonic oscillator (HO) basis, which is used for current many-body calculations and discuss the imposed truncations. When SRG evolving in a HO-basis, we show that the evolved matrix elements, once transformed back into momentum-representation, d...

  1. Partial dynamical symmetry as a selection criterion for many-body interactions

    CERN Document Server

    Leviatan, A; Van Isacker, P

    2013-01-01

    We propose the use of partial dynamical symmetry (PDS) as a selection criterion for higher-order terms in situations when a prescribed symmetry is obeyed by some states and is strongly broken in others. The procedure is demonstrated in a first systematic classification of many-body interactions with SU(3) PDS that can improve the description of deformed nuclei. As an example, the triaxial features of the nucleus 156Gd are analyzed.

  2. Ground state spin 0$^+$ dominance of many-body systems with random interactions and related topics

    CERN Document Server

    Arima, A; Zhao, Y M

    2003-01-01

    In this talk we shall show our recent results in understanding the spin$^{\\rm parity}$ 0$^+$ ground state (0 g.s.) dominance of many-body systems. We propose a simple approach to predict the spin $I$ g.s. probabilities which does not require the diagonalization of a Hamiltonian with random interactions. Some findings related to the 0 g.s. dominance will also be discussed.

  3. Many-body subradiant excitations in metamaterial arrays: Experiment and theory

    CERN Document Server

    Jenkins, Stewart D; Papasimakis, Nikitas; Savo, Salvatore; Zheludev, Nikolay I

    2016-01-01

    We demonstrate spatially extended subradiant excitations in planar metamaterial arrays comprising over 1000 metamolecules. By comparing the near- and far-field response in large-scale numerical simulations with those in experimental observations we identify correlated multimetamolecule subradiant states that dominate the total excitation energy. We show that spatially extended many-body subradiance can also exist in plasmonic metamaterial arrays at optical frequencies.

  4. Integrable many-body systems of Calogero-Moser-Sutherland type in high dimension

    CERN Document Server

    Sheinman, O K

    1995-01-01

    A new series of integrable cases of the many-body problem in many-dimensional spaces is found. That series appears as a part of the larger series of integrable problems, which are in 1-1 correspondence with Krichever-Novikov algebras of affine type (that is with pairs each one consisting of some finite root system and some Riemann surface of finite genus with two marked points).

  5. Scale-free entanglement replication in driven-dissipative many body systems

    CERN Document Server

    Zippilli, S; Adesso, G; Illuminati, F

    2012-01-01

    We study the dynamics of independent arrays of many-body dissipative systems, subject to a common driving by an entangled light field. We show that in the steady state the global system orders in a series of inter-array strongly entangled pairs over all distances. Such scale-free entanglement replication and long-distance distribution mechanism has potential applications for the implementation of robust quantum networked communication.

  6. Many-Body Quantum Electrodynamics Networks: Non-Equilibrium Condensed Matter Physics with Light

    OpenAIRE

    Hur, Karyn Le; Henriet, Loïc; Petrescu, Alexandru; Plekhanov, Kirill; Roux, Guillaume; Schiró, Marco

    2015-01-01

    We review recent developments concerning non-equilibrium quantum dynamics and many-body physics with light, in superconducting circuits and Josephson analogues. We start with quantum impurity models summarizing the effect of dissipation and of driving the system. We mention theoretical and experimental efforts to characterize these non-equilibrium quantum systems. We show how Josephson junction systems can implement the equivalent of the Kondo effect with microwave photons. The Kondo effect i...

  7. Nonlocality in many-body quantum systems detected with two-body correlators

    Energy Technology Data Exchange (ETDEWEB)

    Tura, J., E-mail: jordi.tura@icfo.es [ICFO—Institut de Ciencies Fotoniques, Mediterranean Technology Park, 08860 Castelldefels (Barcelona) (Spain); Augusiak, R.; Sainz, A.B. [ICFO—Institut de Ciencies Fotoniques, Mediterranean Technology Park, 08860 Castelldefels (Barcelona) (Spain); Lücke, B.; Klempt, C. [Institut für Quantenoptik, Leibniz Universität Hannover, Welfengarten 1, D-30167 Hannover (Germany); Lewenstein, M.; Acín, A. [ICFO—Institut de Ciencies Fotoniques, Mediterranean Technology Park, 08860 Castelldefels (Barcelona) (Spain); ICREA—Institució Catalana de Recerca i Estudis Avançats, Lluis Campanys 3, 08010 Barcelona (Spain)

    2015-11-15

    Contemporary understanding of correlations in quantum many-body systems and in quantum phase transitions is based to a large extent on the recent intensive studies of entanglement in many-body systems. In contrast, much less is known about the role of quantum nonlocality in these systems, mostly because the available multipartite Bell inequalities involve high-order correlations among many particles, which are hard to access theoretically, and even harder experimentally. Standard, “theorist- and experimentalist-friendly” many-body observables involve correlations among only few (one, two, rarely three...) particles. Typically, there is no multipartite Bell inequality for this scenario based on such low-order correlations. Recently, however, we have succeeded in constructing multipartite Bell inequalities that involve two- and one-body correlations only, and showed how they revealed the nonlocality in many-body systems relevant for nuclear and atomic physics [Tura et al., Science 344 (2014) 1256]. With the present contribution we continue our work on this problem. On the one hand, we present a detailed derivation of the above Bell inequalities, pertaining to permutation symmetry among the involved parties. On the other hand, we present a couple of new results concerning such Bell inequalities. First, we characterize their tightness. We then discuss maximal quantum violations of these inequalities in the general case, and their scaling with the number of parties. Moreover, we provide new classes of two-body Bell inequalities which reveal nonlocality of the Dicke states—ground states of physically relevant and experimentally realizable Hamiltonians. Finally, we shortly discuss various scenarios for nonlocality detection in mesoscopic systems of trapped ions or atoms, and by atoms trapped in the vicinity of designed nanostructures.

  8. Accessing many-body localized states through the Generalized Gibbs Ensemble

    OpenAIRE

    Inglis, Stephen; Pollet, Lode

    2016-01-01

    We show how the thermodynamic properties of large many-body localized systems can be studied using quantum Monte Carlo simulations. To this end we devise a heuristic way of constructing local integrals of motion of very high quality, which are added to the Hamiltonian in conjunction with Lagrange multipliers. The ground state simulation of the shifted Hamiltonian corresponds to a high-energy state of the original Hamiltonian in case of exactly known local integrals of motion. We can show that...

  9. Remanent Magnetization: Signature of Many-Body Localization in Quantum Antiferromagnets

    Science.gov (United States)

    Ros, V.; Müller, M.

    2017-06-01

    We study the remanent magnetization in antiferromagnetic, many-body localized quantum spin chains, initialized in a fully magnetized state. Its long time limit is an order parameter for the localization transition, which is readily accessible by standard experimental probes in magnets. We analytically calculate its value in the strong-disorder regime exploiting the explicit construction of quasilocal conserved quantities of the localized phase. We discuss analogies in cold atomic systems.

  10. Lattice methods and the nuclear few- and many-body problem

    OpenAIRE

    Lee, Dean

    2016-01-01

    We begin with a brief overview of lattice calculations using chiral effective field theory and some recent applications. We then describe several methods for computing scattering on the lattice. After that we focus on the main goal, explaining the theory and algorithms relevant to lattice simulations of nuclear few- and many-body systems. We discuss the exact equivalence of four different lattice formalisms, the Grassmann path integral, transfer matrix operator, Grassmann path integral with a...

  11. Probing many-body states of ultracold atoms via noise correlations

    OpenAIRE

    Altman, Ehud; Demler, Eugene A.; Lukin, Mikhail D.

    2004-01-01

    We propose to utilize density-density correlations in the image of an expanding gas cloud to probe complex many-body states of trapped ultracold atoms. In particular, we show how this technique can be used to detect superfluidity of fermionic gases and to study spin correlations of multicomponent atoms in optical lattices. The feasibility of the method is investigated by analysis of the relevant signal to noise ratio including experimental imperfections.

  12. Optically induced effective mass renormalization: the case of graphite image potential states

    Science.gov (United States)

    Montagnese, M.; Pagliara, S.; Galimberti, G.; Dal Conte, S.; Ferrini, G.; van Loosdrecht, P. H. M.; Parmigiani, F.

    2016-10-01

    Many-body interactions with the underlying bulk electrons determine the properties of confined electronic states at the surface of a metal. Using momentum resolved nonlinear photoelectron spectroscopy we show that one can tailor these many-body interactions in graphite, leading to a strong renormalization of the dispersion and linewidth of the image potential state. These observations are interpreted in terms of a basic self-energy model, and may be considered as exemplary for optically induced many-body interactions.

  13. Optically induced effective mass renormalization: the case of graphite image potential states.

    Science.gov (United States)

    Montagnese, M; Pagliara, S; Galimberti, G; Dal Conte, S; Ferrini, G; van Loosdrecht, P H M; Parmigiani, F

    2016-10-14

    Many-body interactions with the underlying bulk electrons determine the properties of confined electronic states at the surface of a metal. Using momentum resolved nonlinear photoelectron spectroscopy we show that one can tailor these many-body interactions in graphite, leading to a strong renormalization of the dispersion and linewidth of the image potential state. These observations are interpreted in terms of a basic self-energy model, and may be considered as exemplary for optically induced many-body interactions.

  14. INTRODUCTION: Many-Body Theory of Atomic Systems: Proceedings of the Nobel Symposium 46

    Science.gov (United States)

    Lindgren, Ingvar; Lundqvist, Stig

    1980-01-01

    A Nobel Symposium provides an excellent opportunity to bring together a group of prominent scientists for a stimulating meeting. The Nobel Symposia are very small meetings by invitation only and the number of key participants is usually in the range 20-40. These symposia are organized through a special Nobel Symposium Committee after proposals from individuals. They have been made possible through a major grant from the Tri-Centennial Fund of the Bank of Sweden. Our first ideas to arrange a Nobel Symposium on many-body theory of atomic systems came up more than two years ago. It was quite obvious to us that a major break-through was happening in this field. Very accurate schemes have been available for some time for studying the static properties of small closed-shell atomic systems. By "atomic" systems we understand here atoms as well as free molecules, which can be treated by the same formalism, although the technical approaches might be quite different. The conceptual and computational developments in recent years, however, have made it possible to apply the many-body formalism also to heavier systems. Although no rigorous relativistic many-body theory yet exists, there seems to be a general agreement about the way relativistic calculations should be performed on normal atoms and molecules. Schemes based on relativistic perturbation theory as well as on relativistic multi- configurational Hartree-Fock are now in operation and a rapid development is expected in this area. Another field of atomic theory, where significant progress has been made recently, is in the application of many-body formalism to open-shell systems. General schemes, applicable to systems with one or several open shells, are now available, which will make it possible to apply many-body formalism to a much larger group of atomic systems and, in particular, to systems of more physical interest, A number of atomic properties - not only the correlation energy - can then be compared with the

  15. Many-body quantum chaos: Recent developments and applications to nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Gomez, J.M.G. [Grupo de Fisica Nuclear, Departamento de Fisica Atomica, Molecular y Nuclear, Universidad Complutense de Madrid, E-28040 Madrid (Spain); Kar, K. [Theory Division, Saha Institute of Nuclear Physics, Calcutta 700 064 (India); Kota, V.K.B. [Physical Research Laboratory, Ahmedabad 380 009 (India); Molina, R.A. [Instituto de Estructura de la Materia, CSIC, Serrano 123, E-28006 Madrid (Spain); Relano, A. [Grupo de Fisica Nuclear, Departamento de Fisica Atomica, Molecular y Nuclear, Universidad Complutense de Madrid, E-28040 Madrid (Spain); Instituto de Estructura de la Materia, CSIC, Serrano 123, E-28006 Madrid (Spain); Retamosa, J., E-mail: iokin@nuc3.fis.ucm.e [Grupo de Fisica Nuclear, Departamento de Fisica Atomica, Molecular y Nuclear, Universidad Complutense de Madrid, E-28040 Madrid (Spain)

    2011-03-15

    In the last decade, there has been an increasing interest in the analysis of energy level spectra and wave functions of nuclei, particles, atoms and other quantum many-body systems by means of statistical methods and random matrix ensembles. The concept of quantum chaos plays a central role for understanding the universal properties of the energy spectrum of quantum systems. Since these properties concern the whole spectrum, statistical methods become an essential tool. Besides random matrix theory, new theoretical developments making use of information theory, time series analysis, and the merging of thermodynamics and the semiclassical approximation are emphasized. Applications of these methods to quantum systems, especially to atomic nuclei, are reviewed. We focus on recent developments like the study of 'imperfect spectra' to estimate the degree of symmetry breaking or the fraction of missing levels, the existence of chaos remnants in nuclear masses, the onset of chaos in nuclei, and advances in the comprehension of the Hamiltonian structure in many-body systems. Finally, some applications of statistical spectroscopy methods generated by many-body chaos and two-body random matrix ensembles are described, with emphasis on Gamow-Teller strength sums and beta decay rates for stellar evolution and supernovae.

  16. Toward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials.

    Science.gov (United States)

    Boereboom, Jelle M; Potestio, Raffaello; Donadio, Davide; Bulo, Rosa E

    2016-08-09

    Adaptive quantum mechanical (QM)/molecular mechanical (MM) methods enable efficient molecular simulations of chemistry in solution. Reactive subregions are modeled with an accurate QM potential energy expression while the rest of the system is described in a more approximate manner (MM). As solvent molecules diffuse in and out of the reactive region, they are gradually included into (and excluded from) the QM expression. It would be desirable to model such a system with a single adaptive Hamiltonian, but thus far this has resulted in distorted structures at the boundary between the two regions. Solving this long outstanding problem will allow microcanonical adaptive QM/MM simulations that can be used to obtain vibrational spectra and dynamical properties. The difficulty lies in the complex QM potential energy expression, with a many-body expansion that contains higher order terms. Here, we outline a Hamiltonian adaptive multiscale scheme within the framework of many-body potentials. The adaptive expressions are entirely general, and complementary to all standard (nonadaptive) QM/MM embedding schemes available. We demonstrate the merit of our approach on a molecular system defined by two different MM potentials (MM/MM'). For the long-range interactions a numerical scheme is used (particle mesh Ewald), which yields energy expressions that are many-body in nature. Our Hamiltonian approach is the first to provide both energy conservation and the correct solvent structure everywhere in this system.

  17. Atomic many-body effects and Lamb shifts in alkali metals

    Science.gov (United States)

    Ginges, J. S. M.; Berengut, J. C.

    2016-05-01

    We present a detailed study of the radiative potential method [V. V. Flambaum and J. S. M. Ginges, Phys. Rev. A 72, 052115 (2005), 10.1103/PhysRevA.72.052115], which enables the accurate inclusion of quantum electrodynamics (QED) radiative corrections in a simple manner in atoms and ions over the range 10 ≤Z ≤120 , where Z is the nuclear charge. Calculations are performed for binding energy shifts to the lowest valence s , p , and d waves over the series of alkali-metal atoms Na to E119. The high accuracy of the radiative potential method is demonstrated by comparison with rigorous QED calculations in frozen atomic potentials, with deviations on the level of 1%. The many-body effects of core relaxation and second- and higher-order perturbation theory on the interaction of the valence electron with the core are calculated. The inclusion of many-body effects tends to increase the size of the shifts, with the enhancement particularly significant for d waves; for K to E119, the self-energy shifts for d waves are only an order of magnitude smaller than the s -wave shifts. It is shown that taking into account many-body effects is essential for an accurate description of the Lamb shift.

  18. Exponential Orthogonality Catastrophe in Single-Particle and Many-Body Localized Systems

    Science.gov (United States)

    Deng, Dong-Ling; Pixley, J. H.; Li, Xiaopeng

    We investigate the statistical orthogonality catastrophe (StOC) in single-particle and many-body localized systems by studying the response of the many-body ground state to a local quench. Using scaling arguments and exact numerical calculations, we establish that the StOC gives rise to a wave function overlap between the pre- and post-quench ground states that has an exponential decay with the system size, in sharp contrast to the well-known power law Anderson orthogonality catastrophe in metallic systems. This exponential decay arises from a statistical charge transfer process where a particle can be effectively ``transported'' to an arbitrary lattice site. We show that in a many-body localized phase, this non-local transport and the associated exponential StOC phenomenon persist in the presence of interactions. We study the possible experimental consequences of the exponential StOC on the Loschmidt echo and spectral function, establishing that this phenomenon might be observable in cold atomic experiments through Ramsey interference and radio-frequency spectroscopy. We thank S.-T. Wang, Z.-X. Gong, Y.-L. Wu, J. D. Sau, and Z. Ovadyahu for discussions. This work is supported by LPS-MPO-CMTC, JQI-NSF-PFC, and ARO-Atomtronics-MURI. The authors acknowledge the University of Maryland supercomputing resources.

  19. Equivalent dynamical complexity in a many-body quantum and collective human system

    Directory of Open Access Journals (Sweden)

    Neil F. Johnson

    2011-03-01

    Full Text Available Proponents of Complexity Science believe that the huge variety of emergent phenomena observed throughout nature, are generated by relatively few microscopic mechanisms. Skeptics however point to the lack of concrete examples in which a single mechanistic model manages to capture relevant macroscopic and microscopic properties for two or more distinct systems operating across radically different length and time scales. Here we show how a single complexity model built around cluster coalescence and fragmentation, can cross the fundamental divide between many-body quantum physics and social science. It simultaneously (i explains a mysterious recent finding of Fratini et al. concerning quantum many-body effects in cuprate superconductors (i.e. scale of 10−9 − 10−4 meters and 10−12 − 10−6 seconds, (ii explains the apparent universality of the casualty distributions in distinct human insurgencies and terrorism (i.e. scale of 103 − 106 meters and 104 − 108 seconds, (iii shows consistency with various established empirical facts for financial markets, neurons and human gangs and (iv makes microscopic sense for each application. Our findings also suggest that a potentially productive shift can be made in Complexity research toward the identification of equivalent many-body dynamics in both classical and quantum regimes.

  20. Quantum many-body theory for electron spin decoherence in nanoscale nuclear spin baths

    Science.gov (United States)

    Yang, Wen; Ma, Wen-Long; Liu, Ren-Bao

    2017-01-01

    Decoherence of electron spins in nanoscale systems is important to quantum technologies such as quantum information processing and magnetometry. It is also an ideal model problem for studying the crossover between quantum and classical phenomena. At low temperatures or in light-element materials where the spin-orbit coupling is weak, the phonon scattering in nanostructures is less important and the fluctuations of nuclear spins become the dominant decoherence mechanism for electron spins. Since the 1950s, semi-classical noise theories have been developed for understanding electron spin decoherence. In spin-based solid-state quantum technologies, the relevant systems are in the nanometer scale and nuclear spin baths are quantum objects which require a quantum description. Recently, quantum pictures have been established to understand the decoherence and quantum many-body theories have been developed to quantitatively describe this phenomenon. Anomalous quantum effects have been predicted and some have been experimentally confirmed. A systematically truncated cluster-correlation expansion theory has been developed to account for the many-body correlations in nanoscale nuclear spin baths that are built up during electron spin decoherence. The theory has successfully predicted and explained a number of experimental results in a wide range of physical systems. In this review, we will cover this recent progress. The limitations of the present quantum many-body theories and possible directions for future development will also be discussed.

  1. Quantum many-body theory for electron spin decoherence in nanoscale nuclear spin baths.

    Science.gov (United States)

    Yang, Wen; Ma, Wen-Long; Liu, Ren-Bao

    2017-01-01

    Decoherence of electron spins in nanoscale systems is important to quantum technologies such as quantum information processing and magnetometry. It is also an ideal model problem for studying the crossover between quantum and classical phenomena. At low temperatures or in light-element materials where the spin-orbit coupling is weak, the phonon scattering in nanostructures is less important and the fluctuations of nuclear spins become the dominant decoherence mechanism for electron spins. Since the 1950s, semi-classical noise theories have been developed for understanding electron spin decoherence. In spin-based solid-state quantum technologies, the relevant systems are in the nanometer scale and nuclear spin baths are quantum objects which require a quantum description. Recently, quantum pictures have been established to understand the decoherence and quantum many-body theories have been developed to quantitatively describe this phenomenon. Anomalous quantum effects have been predicted and some have been experimentally confirmed. A systematically truncated cluster-correlation expansion theory has been developed to account for the many-body correlations in nanoscale nuclear spin baths that are built up during electron spin decoherence. The theory has successfully predicted and explained a number of experimental results in a wide range of physical systems. In this review, we will cover this recent progress. The limitations of the present quantum many-body theories and possible directions for future development will also be discussed.

  2. Fifth International Conference on Recent Progress in Many-Body Theories

    CERN Document Server

    Pajanne, E; Bishop, R; Recent Progress in MANY-BODY THEORIES

    1988-01-01

    The present volume contains the texts of the invited talks delivered at the Fifth International Conference on Recent Progress in Many-Body Theories held in Oulu, Finland during the period 3-8 August 1987. The general format and style of the meeting followed closely those which had evolved from the earlier conferences in the series: Trieste 1978, Oaxtepec 1981, Altenberg 1983 and San Francisco 1985. Thus, the conferences in this series are in­ tended, as far as is practicable, to cover in a broad and balanced fashion both the entire spectrum of theoretical tools developed to tackle the quan­ tum many-body problem, and their major fields of· application. One of the major aims of the series is to foster the exchange of ideas and techniques among physicists working in such diverse areas of application of many-body theories as nucleon-nucleon interactions, nuclear physics, astronomy, atomic and molecular physics, quantum chemistry, quantum fluids and plasmas, and solid-state and condensed matter physics. A spec...

  3. Effects of spin–orbit coupling and many-body correlations in STM transport through copper phthalocyanine

    Directory of Open Access Journals (Sweden)

    Benjamin Siegert

    2015-12-01

    Full Text Available The interplay of exchange correlations and spin–orbit interaction (SOI on the many-body spectrum of a copper phtalocyanine (CuPc molecule and their signatures in transport are investigated. We first derive a minimal model Hamiltonian in a basis of frontier orbitals that is able to reproduce experimentally observed singlet–triplet splittings. In a second step SOI effects are included perturbatively. Major consequences of the SOI are the splitting of former degenerate levels and a magnetic anisotropy, which can be captured by an effective low-energy spin Hamiltonian. We show that scanning tunneling microscopy-based magnetoconductance measurements can yield clear signatures of both these SOI-induced effects.

  4. Many-body forces and stability of the alkaline-earth tetramers

    Energy Technology Data Exchange (ETDEWEB)

    Diaz-Torrejon, C.C. [Centro Nacional de Supercomputo, IPICyT, A.C., Camino a la Presa San Jose 2055, 78216 San Luis Potosi, SLP (Mexico); Centro de Investigacion en Materiales Avanzados, S.C., Av. Miguel de Cervantes 120, 31109 Chihuahua, Chih. (Mexico); Kaplan, Ilya G., E-mail: kaplan@iim.unam.mx [Instituto de Investigaciones en Materiales, UNAM, Apdo. Postal 70-360, 04510 Mexico D.F. (Mexico)

    2011-03-18

    Graphical abstract: Many-body forces effect. In a three-particle system, the two-body interaction energies depend upon coordinates of all three particles. The comparative study of the interaction energy and its many-body decomposition for alkaline-earths tetramers Be{sub 4}, Mg{sub 4}, and Ca{sub 4} at the all-electron CCSD(T)/aug-cc-pVQZ level is performed. For study of dependence of the binding energy and the orbital population on the cluster size the corresponding dimers and trimers were also calculated at the same level of theory. In comparison with weakly bound dimers, the binding energy in trimers and, especially, in tetramers drastically increases; e.g., E{sub b}/N in Be{sub 3} is 7 times larger and in Be{sub 4} is 18.4 times larger than in Be{sub 2}. This sharp increase is explained as a manifestation of many-body forces. The trimers and tetramers are stabilized by the three-body forces, whereas the two- and four-body forces are repulsive. The attractive contribution to the three-body forces has a three-atom electron exchange origin. The natural bond orbital (NBO) population analysis reveals a relatively large np-population in trimers and tetramers. The population of the valence np-orbitals leads to the sp-hybridization providing the covalent bonding. Research highlights: {yields} The alkaline-earths trimers and tetramers are stabilized by the three-body forces. {yields} Two- and four-body forces are repulsive for trimers and tetramers. {yields} The attractive contribution to the three-body forces has a three-atom electron exchange origin. {yields} The population of the np-orbitals leads to the sp-hybridization providing the covalent bonding. - Abstract: The comparative study of the interaction energy and its many-body decomposition for Be{sub 4}, Mg{sub 4}, and Ca{sub 4} at the all-electron CCSD(T)/aug-cc-pVQZ level is performed. For study of dependence of the binding energy and the orbital population on the cluster size the corresponding dimers and

  5. Calculation of local pressure tensors in systems with many-body interactions.

    Science.gov (United States)

    Heinz, Hendrik; Paul, Wolfgang; Binder, Kurt

    2005-12-01

    Local pressures are important in the calculation of interface tensions and in analyzing micromechanical behavior. The calculation of local pressures in computer simulations has been limited to systems with pairwise interactions between the particles, which is not sufficient for chemically detailed systems with many-body potentials such as angles and torsions. We introduce a method to calculate local pressures in systems with n-body interactions (n=2,3,4,) based on a micromechanical definition of the pressure tensor. The local pressure consists of a kinetic contribution from the linear momentum of the particles and an internal contribution from dissected many-body interactions by infinitesimal areas. To define dissection by a small area, respective n-body interactions are divided into two geometric centers, effectively reducing them to two-body interactions. Consistency with hydrodynamics-derived formulas for systems with two-body interactions [J. H. Irving and J. G. Kirkwood, J. Chem. Phys. 18, 817 (1950)], for average cross-sectional pressures [B. D. Todd, D. J. Evans, and P. J. Daivis, Phys. Rev. E 52, 1627 (1995)], and for volume averaged pressures (virial formula) is shown. As a simple numerical example, we discuss liquid propane in a cubic box. Local, cross-sectional, and volume-averaged pressures as well as relative contributions from two-body and three-body forces are analyzed with the proposed method, showing full numerical equivalence with the existing approaches. The method allows computing local pressures in the presence of many-body interactions in atomistic simulations of complex materials and biological systems.

  6. Many-body localization and thermalization: Insights from the entanglement spectrum

    Science.gov (United States)

    Geraedts, Scott D.; Nandkishore, Rahul; Regnault, Nicolas

    2016-05-01

    We study the entanglement spectrum in the many-body localizing and thermalizing phases of one- and two-dimensional Hamiltonian systems and periodically driven "Floquet" systems. We focus on the level statistics of the entanglement spectrum as obtained through numerical diagonalization, finding structure beyond that revealed by more limited measures such as entanglement entropy. In the thermalizing phase the entanglement spectrum obeys level statistics governed by an appropriate random matrix ensemble. For Hamiltonian systems this can be viewed as evidence in favor of a strong version of the eigenstate thermalization hypothesis (ETH). Similar results are also obtained for Floquet systems, where they constitute a result "beyond ETH" and show that the corrections to ETH governing the Floquet entanglement spectrum have statistical properties governed by a random matrix ensemble. The particular random matrix ensemble governing the Floquet entanglement spectrum depends on the symmetries of the Floquet drive and therefore can depend on the choice of origin of time. In the many-body localized phase the entanglement spectrum is also found to show level repulsion, following a semi-Poisson distribution (in contrast to the energy spectrum, which follows a Poisson distribution). This semi-Poisson distribution is found to come mainly from states at high entanglement energies. The observed level repulsion occurs only for interacting localized phases. We also demonstrate that equivalent results can be obtained by calculating with a single typical eigenstate or by averaging over a microcanonical energy window, a surprising result in the localized phase. This discovery of new structure in the pattern of entanglement of localized and thermalizing phases may open up new lines of attack on many-body localization, thermalization, and the localization transition.

  7. Quantum many-body simulation using monolayer exciton-polaritons in coupled-cavities.

    Science.gov (United States)

    Wang, Hai-Xiao; Zhan, Alan; Xu, Yadong; Chen, Huanyang; You, Wen-Long; Majumdar, Arka; Jiang, JianHua

    2017-08-30

    Quantum simulation is a promising approach to understand complex strongly correlated many-body systems using relatively simple and tractable systems. Photon-based quantum simulators have great advantages due to the possibility of direct measurements of multi-particle correlations and ease of simulating non-equilibrium physics. However, interparticle interaction in existing photonic systems is often too weak limiting the potential of quantum simulation. Here we propose an approach to enhance the interparticle interaction using exciton-polaritons in MoS$_2$ monolayer quantum-dots embedded in 2D photonic crystal microcavities. Realistic calculation yields optimal repulsive interaction in the range of $1$-$10$~meV --- more than an order of magnitude greater than the state-of-art value. Such strong repulsive interaction is found to emerge neither in the photon-blockade regime for small quantum dot nor in the polariton-blockade regime for large quantum dot, but in the crossover between the two regimes with a moderate quantum-dot radius around 20~nm. The optimal repulsive interaction is found to be largest in MoS$_2$ among commonly used optoelectronic materials. Quantum simulation of strongly correlated many-body systems in a finite chain of coupled cavities and its experimental signature are studied via exact diagonalization of the many-body Hamiltonian. A method to simulate 1D superlattices for interacting exciton-polariton gases in serially coupled cavities is also proposed. Realistic considerations on experimental realizations reveal advantages of transition metal dichalcogenide monolayer quantum-dots over conventional semiconductor quantum-emitters. © 2017 IOP Publishing Ltd.

  8. Molecular dynamics simulation of interparticle spacing and many-body effect in gold supracrystals.

    Science.gov (United States)

    Liu, X P; Ni, Y; He, L H

    2016-04-01

    Interparticle spacing in supracrystals is a crucial parameter for photoelectric applications as it dominates the transport rates between neighboring nanoparticles (NPs). Based on large-scale molecular dynamics simulations, we calculate interparticle spacing in alkylthiol-stabilized gold supracrystals as a function of the NP size, ligand length and external pressure. The repulsive many-body interactions in the supracrystals are also quantified by comparing the interparticle spacing with that between two individual NPs at equilibrium. Our results are consistent with available experiments, and are expected to help precise control of interparticle spacing in supracrystal devices.

  9. Dynamical Temperature of a One- Dimensional Many-Body Systerm in the Lennard-Jones Model

    Institute of Scientific and Technical Information of China (English)

    刘觉平; 袁保仑

    2001-01-01

    A new way to derive the formula of the dynamical temperature by using the invariance of the Liouville measure and the ergodicity hypothesis is presented, based on the invariance of the functional under the transformation of the measure. The obtained dynamical temperature is intrinsic to the underlying dynamics of the system. A molecular dynamical simulation of a one-dimensional many-body system in the Lennard-Jones model has been performed. The temperature calculated from the Hamiltonian for the stationary state of the system coincides with that determined with the thermodynamical method.

  10. Particle number conservation in quantum many-body simulations with matrix product operators

    CERN Document Server

    Muth, Dominik

    2011-01-01

    Incorporating conservation laws explicitly into Matrix product states (MPS) has proven to make numerical simulations of quantum many-body systems much less resources consuming. We will discuss here, to what extent this concept can be used in matrix product operators (MPO). Quite counter-intuitively the expectation of gaining in speed by sacrificing information about all but a single symmetry sector is not in all cases fulfilled. It turns out that often the entanglement imposed by the global constraint of fixed particle number is the limiting factor in the canonical ensemble.

  11. Atomistic formulas for local properties in systems with many-body interactions

    Science.gov (United States)

    Hardy, Robert J.

    2016-11-01

    Atomistic formulas are derived for the local densities and fluxes used in the continuum description of energy and momentum transport. Two general methods for the distribution of potential energy among a system's constituent particles are presented and analyzed. The resulting formulas for the heat flux and stress tensor and the equations for energy and momentum transport are exact consequences of the definitions of the densities and the equations of classical mechanics. The formulas and equations obtained are valid for systems with very general types of many-body interactions.

  12. Proceedings of the fifth symposium on simulation of hadronic many-body system

    Energy Technology Data Exchange (ETDEWEB)

    Chiba, Satoshi; Maruyama, Toshiki [eds.

    1998-07-01

    The fifth symposium on Simulation of Hadronic Many-Body System, organized by the Research Group for Hadron Transport Theory, Advanced Science Research Center, was held at Tokai Research Establishment of JAERI on March 3 and 4, 1998. The symposium was devoted for discussion and presentation of research results on light- and heavy-ion induced nuclear reactions in terms of microscopic simulation method, while wide variety of other topics were also presented such as nuclear structure, properties of nuclear matter and high-energy multi-fragmentation experiments. The 17 of the presented papers are indexed individually. (J.P.N.)

  13. Many-body quantum dynamics of polarisation squeezing in optical fibre

    CERN Document Server

    Corney, J F; Heersink, J; Josse, V; Leuchs, G; Andersen, U L

    2006-01-01

    We report new experiments that test quantum dynamical predictions of polarization squeezing for ultrashort photonic pulses in a birefringent fibre, including all relevant dissipative effects. This exponentially complex many-body problem is solved by means of a stochastic phase-space method. The squeezing is calculated and compared to experimental data, resulting in excellent quantitative agreement. From the simulations, we identify the physical limits to quantum noise reduction in optical fibres. The research represents a significant experimental test of first-principles time-domain quantum dynamics in a one-dimensional interacting Bose gas coupled to dissipative reservoirs.

  14. Prediction of quantum many-body chaos in the protactinium atom

    Science.gov (United States)

    Viatkina, A. V.; Kozlov, M. G.; Flambaum, V. V.

    2017-02-01

    The energy-level spectrum of the protactinium atom (Pa, Z =91 ) is simulated with a configuration interaction calculation. Levels belonging to the separate manifolds of a given total angular momentum and parity Jπ exhibit distinct properties of many-body quantum chaos. Moreover, an extremely strong enhancement of small perturbations takes place. As an example, effective three-electron interaction is investigated and found to play a significant role in the system. Chaotic properties of the eigenstates allow one to develop a statistical theory and predict probabilities of different processes in chaotic systems.

  15. Band offsets at the Si/SiO2 interface from many-body perturbation theory.

    Science.gov (United States)

    Shaltaf, R; Rignanese, G-M; Gonze, X; Giustino, Feliciano; Pasquarello, Alfredo

    2008-05-09

    We use many-body perturbation theory, the state-of-the-art method for band-gap calculations, to compute the band offsets at the Si/SiO2 interface. We examine the adequacy of the usual approximations in this context. We show that (i) the separate treatment of band structure and potential lineup contributions, the latter being evaluated within density-functional theory, is justified, (ii) most plasmon-pole models lead to inaccuracies in the absolute quasiparticle corrections, (iii) vertex corrections can be neglected, and (iv) eigenenergy self-consistency is adequate. Our theoretical offsets agree with the experimental ones within 0.3 eV.

  16. Bäcklund transformations for many-body systems related to KdV

    CERN Document Server

    Hone, A N W; Ragnisco, O

    1999-01-01

    We present Backlund transformations (BTs) with parameter for certain classical integrable n-body systems, namely the many-body generalised Henon-Heiles, Garnier and Neumann systems. Our construction makes use of the fact that all these systems may be obtained as particular reductions (stationary or restricted flows) of the KdV hierarchy; alternatively they may be considered as examples of the reduced sl(2) Gaudin magnet. The BTs provide exact time-discretizations of the original (continuous) systems, preserving the Lax matrix and hence all integrals of motion, and satisfy the spectrality property with respect to the Backlund parameter.

  17. Center-of-mass corrections revisited a many-body expansion approach

    CERN Document Server

    Mihaila, B; Mihaila, Bogdan; Heisenberg, Jochen H.

    1999-01-01

    A many-body expansion for the computation of the charge form factor in the center-of-mass system is proposed. For convergence testing purposes, we apply our formalism to the case of the harmonic oscillator shell model, where an exact solution exists. We also work out the details of the calculation involving realistic nuclear wave functions. Results obtained for the Argonne $v$18 two-nucleon and Urbana-IX three-nucleon interactions are reported. No corrections due to the meson-exchange charge density are taken into account.

  18. Center-of-mass corrections reexamined: A many-body expansion approach

    Science.gov (United States)

    Mihaila, Bogdan; Heisenberg, Jochen H.

    1999-11-01

    A many-body expansion for the computation of the charge form factor in the center-of-mass system is proposed. For convergence testing purposes, we apply our formalism to the case of the harmonic oscillator shell model, where an exact solution exists. We also work out the details of the calculation involving realistic nuclear wave functions. Results obtained for the Argonne v18 two-nucleon and Urbana-IX three-nucleon interactions are reported. No corrections due to the meson-exchange charge density are taken into account.

  19. Ultracold atoms in optical lattices simulating quantum many-body systems

    CERN Document Server

    Lewenstein, Maciej; Ahufinger, Verònica

    2012-01-01

    Quantum computers, though not yet available on the market, will revolutionize the future of information processing. Quantum computers for special purposes like quantum simulators are already within reach. The physics of ultracold atoms, ions and molecules offer unprecedented possibilities of control of quantum many body systems and novel possibilities of applications to quantum information processing and quantum metrology. Particularly fascinating is the possibility of usingultracold atoms in lattices to simulate condensed matter or even high energy physics.This book provides a complete and co

  20. Many-body effects in doped graphene on a piezoelectric substrate

    Science.gov (United States)

    González, David G.; Zapata, Ivar; Schiefele, Jürgen; Sols, Fernando; Guinea, Francisco

    2017-09-01

    We investigate the many-body properties of graphene on top of a piezoelectric substrate, focusing on the interaction between graphene electrons and piezoelectric acoustic phonons. We calculate the electron and phonon self-energies as well as the electron mobility limited by the substrate phonons. We emphasize the importance of proper screening of the electron-phonon vertex, and we discuss the various limiting behaviors as a function of electron energy, temperature, and doping level. The effect of piezoelectric acoustic phonons on graphene electrons is compared with that of intrinsic deformation acoustic phonons. Substrate phonons tend to dominate over intrinsic ones for low doping levels at high and low temperatures.

  1. Many-body electronic structure calculations of Eu-doped ZnO

    Science.gov (United States)

    Lorke, M.; Frauenheim, T.; da Rosa, A. L.

    2016-03-01

    The formation energies and electronic structure of europium-doped zinc oxide has been determined using DFT and many-body G W methods. In the absence of intrisic defects, we find that the europium-f states are located in the ZnO band gap with europium possessing a formal charge of 2+. On the other hand, the presence of intrinsic defects in ZnO allows intraband f -f transitions otherwise forbidden in atomic europium. This result corroborates with recently observed photoluminescence in the visible red region S. Geburt et al. [Nano Lett. 14, 4523 (2014), 10.1021/nl5015553].

  2. Engineering Many-Body Dynamics with Quantum Light Potentials and Measurements

    CERN Document Server

    Elliott, Thomas J

    2015-01-01

    Interactions between many-body atomic systems and light in cavities induce new atomic dynamics, which we show can be tailored by projective light measurement backaction, leading to collective effects such as density-density interactions, perfectly-correlated atomic tunneling, superexchange, and effective pair creation and annihilation. These can be long- and short-range, with tunable strengths, based on the optical setup. We show this provides a framework to enhance quantum simulations of novel physical phenomena, including reservoir models and dynamical gauge fields, beyond current methods.

  3. Quantum statistical gravity: time dilation due to local information in many-body quantum systems

    Science.gov (United States)

    Sels, Dries; Wouters, Michiel

    2017-08-01

    We propose a generic mechanism for the emergence of a gravitational potential that acts on all classical objects in a quantum system. Our conjecture is based on the analysis of mutual information in many-body quantum systems. Since measurements in quantum systems affect the surroundings through entanglement, a measurement at one position reduces the entropy in its neighbourhood. This reduction in entropy can be described by a local temperature, that is directly related to the gravitational potential. A crucial ingredient in our argument is that ideal classical mechanical motion occurs at constant probability. This definition is motivated by the analysis of entropic forces in classical systems.

  4. Absence of full many-body localization in the disordered Hubbard chain

    Science.gov (United States)

    Prelovšek, P.; Barišić, O. S.; Žnidarič, M.

    2016-12-01

    We present numerical results within the one-dimensional disordered Hubbard model for several characteristic indicators of the many-body localization (MBL). Considering traditionally studied charge disorder (i.e., the same disorder strength for both spin orientations) we find that even at strong disorder all signatures consistently show that while charge degree of freedom is nonergodic, the spin is delocalized and ergodic. This indicates the absence of the full MBL in the model that has been simulated in recent cold-atom experiments. Full localization can be restored if spin-dependent disorder is used instead.

  5. Electro-optic and Many-body Effects on Optical Absorption of Twisted Bilayer Graphene

    Science.gov (United States)

    Lee, Kan-Heng; Huang, Lujie; Kim, Cheol-Joo; Park, Jiwoong

    2015-03-01

    In twisted bilayer graphene (tBLG), the interlayer rotation angle between the two graphene layers induces additional angle-dependent van Hove singularities (vHSs) in its band structure where the two Dirac cones from each layer intersect. These vHSs introduce extra angle-dependent absorption peaks in the optical absorption spectra of tBLG. Here, we experimentally investigate the effects of the overall doping and the interlayer potential on these interlayer absorption features at various angles. We independently tune the doping concentration of each layer with a newly-developed, optically transparent, dual-gate transistor geometry to perform simultaneous optical and electrical measurements. Our data show strong electro-optic phenomena in the optical absorption of tBLG: the peak energy and width of the interlayer resonance feature sensitively depends on the overall doping and interlayer potential. We explain our observation using a simple band picture as well as many-body effects. Our study provides a powerful experimental platform for studying more complicated structures such as rotated tri- and multi-layer graphene systems in the future. Moreover, the understanding of electro-optic and many-body effects in these materials opens up a way for novel electrochromic devices.

  6. An advective-spectral-mixed method for time-dependent many-body Wigner simulations

    CERN Document Server

    Xiong, Yunfeng; Shao, Sihong

    2016-01-01

    As a phase space language for quantum mechanics, the Wigner function approach bears a close analogy to classical mechanics and has been drawing growing attention, especially in simulating quantum many-body systems. However, deterministic numerical solutions have been almost exclusively confined to one-dimensional one-body systems and few results are reported even for one-dimensional two-body problems. This paper serves as the first attempt to solve the time-dependent many-body Wigner equation through a grid-based advective-spectral-mixed method. The main feature of the method is to resolve the linear advection in $(\\bm{x},t)$-space by an explicit three-step characteristic scheme coupled with the piecewise cubic spline interpolation, while the Chebyshev spectral element method in $\\bm k$-space is adopted for accurate calculation of the nonlocal pseudo-differential term. Not only the time step of the resulting method is not restricted by the usual CFL condition and thus a large time step is allowed, but also th...

  7. Experimental characterization of a quantum many-body system via higher-order correlations.

    Science.gov (United States)

    Schweigler, Thomas; Kasper, Valentin; Erne, Sebastian; Mazets, Igor; Rauer, Bernhard; Cataldini, Federica; Langen, Tim; Gasenzer, Thomas; Berges, Jürgen; Schmiedmayer, Jörg

    2017-05-17

    Quantum systems can be characterized by their correlations. Higher-order (larger than second order) correlations, and the ways in which they can be decomposed into correlations of lower order, provide important information about the system, its structure, its interactions and its complexity. The measurement of such correlation functions is therefore an essential tool for reading, verifying and characterizing quantum simulations. Although higher-order correlation functions are frequently used in theoretical calculations, so far mainly correlations up to second order have been studied experimentally. Here we study a pair of tunnel-coupled one-dimensional atomic superfluids and characterize the corresponding quantum many-body problem by measuring correlation functions. We extract phase correlation functions up to tenth order from interference patterns and analyse whether, and under what conditions, these functions factorize into correlations of lower order. This analysis characterizes the essential features of our system, the relevant quasiparticles, their interactions and topologically distinct vacua. From our data we conclude that in thermal equilibrium our system can be seen as a quantum simulator of the sine-Gordon model, relevant for diverse disciplines ranging from particle physics to condensed matter. The measurement and evaluation of higher-order correlation functions can easily be generalized to other systems and to study correlations of any other observable such as density, spin and magnetization. It therefore represents a general method for analysing quantum many-body systems from experimental data.

  8. Relativistic many-body theory a new field-theoretical approach

    CERN Document Server

    Lindgren, Ingvar

    2016-01-01

    This revised second edition of the author’s classic text offers readers a comprehensively updated review of relativistic atomic many-body theory, covering the many developments in the field since the publication of the original title.  In particular, a new final section extends the scope to cover the evaluation of QED effects for dynamical processes. The treatment of the book is based upon quantum-field theory, and demonstrates that when the procedure is carried to all orders of perturbation theory, two-particle systems are fully compatible with the relativistically covariant Bethe-Salpeter equation. This procedure can be applied to arbitrary open-shell systems, in analogy with the standard many-body theory, and it is also applicable to systems with more than two particles. Presently existing theoretical procedures for treating atomic systems are, in several cases, insufficient to explain the accurate experimental data recently obtained, particularly for highly charged ions. The main text is divided into...

  9. Regularities of many-body systems interacting by a two-body random ensemble

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Y.M. [Department of Physics, Shanghai Jiao-Tong University, Shanghai 200030 (China) and Cyclotron Center, Institute of Physical and Chemical Research - RIKEN, Hirosawa 2-1, Wako-shi, Saitama 351-0198 (Japan) and Department of Physics, Southeast University, Nanjing 210018 (China)]. E-mail: ymzhao@riken.jp; Arima, A. [Science Museum, Japan Science Foundation, 2-1 Kitanomaru-Koen, Chiyodaku, Tokyo 102-0091 (Japan); Yoshinaga, N. [Department of Physics, Saitama University, Saitama 338-0625 (Japan)

    2004-10-01

    The ground states of all even-even nuclei have angular momentum, I, equal to zero, I=0, and positive parity, {pi}=+. This feature was believed to be a consequence of the attractive short-range interaction between nucleons. However, in the presence of two-body random interactions, the predominance of I{pi}=0+ ground states (0 g.s.) was found to be robust both for bosons and for an even number of fermions. For simple systems, such as d bosons, sp bosons, sd bosons, and a few fermions in single-j shells for small j, there are a few approaches to predict and/or explain spin I ground state (I g.s.) probabilities. An empirical approach to predict I g.s. probabilities is available for general cases, such as fermions in a single-j (j>72) or many-j shells and various boson systems, but a more fundamental understanding of the robustness of 0 g.s. dominance is still out of reach. Further interesting results are also reviewed concerning other robust phenomena of many-body systems in the presence of random two-body interactions, such as the odd-even staggering of binding energies, generic collectivity, the behavior of average energies, correlations, and regularities of many-body systems interacting by a displaced two-body random ensemble.

  10. Calibration of the Many-Body Dispersion Range-Separation Parameter

    CERN Document Server

    Markovich, Thomas; Rappoport, Dmitrij; Kim, Dasol; Aspuru-Guzik, Alán

    2016-01-01

    Recent work has shown that a fully many-body treatment of noncovalent interactions, such as that given by the method of many-body dispersion (MBD), is vital to accurately modeling the structure and energetics of many molecular systems with density functional theory (DFT). To avoid double counting the correlation contributions of DFT and the MBD correction, a single-parameter range-separation scheme is typically employed. Coupling the MBD correction to a given exchange-correlation functional therefore requires calibrating the range-separation parameter. We perform this calibration for 24 popular DFT functionals by optimizing against the S66x8 benchmark set. Additionally, we report a linear equation that predicts near optimal range-separation parameters, dependent only on the class of the exchange functional and the value of the gradient enhancement factor. When a calibrated MBD correction is employed, most of the exchange-correlation functionals considered are capable of achieving agreement with CCSD(T)/CBS in...

  11. Many-body approach to proton emission and the role of spectroscopic factors

    CERN Document Server

    Al-Khalili, J S; Escher, J; Jennings, B K; Sparenberg, J M; Al-Khalili, Jim; Barbieri, Carlo; Escher, Jutta; Jennings, Byron K.; Sparenberg, Jean-Marc

    2003-01-01

    The process of proton emission from nuclei is studied by utilizing the two-potential approach of Gurvitz and Kalbermann in the context of the full many-body problem. A time-dependent approach is used for calculating the decay width. Starting from an initial many-body quasi-stationary state, we employ the Feshbach projection operator approach and reduce the formalism to an effective one-body problem. We show that the decay width can be expressed in terms of a one-body matrix element multiplied by a normalization factor. We demonstrate that the traditional interpretation of this normalization as the square root of a spectroscopic factor is only valid for one particular choice of projection operator. This causes no problem for the calculation of the decay width in a consistent microscopic approach, but it leads to ambiguities in the interpretation of experimental results. In particular, spectroscopic factors extracted from a comparison of the measured decay width with a calculated single-particle width may be af...

  12. A Relativistic Many-Body Analysis of the Electric Dipole Moment of $^{223}$Rn

    CERN Document Server

    Sahoo, B K; Das, B P

    2014-01-01

    We report the results of our {\\it ab initio} relativistic many-body calculations of the electric dipole moment (EDM) $d_A$ arising from the electron-nucleus tensor-pseudotensor (T-PT) interaction, the interaction of the nuclear Schiff moment (NSM) with the atomic electrons and the electric dipole polarizability $\\alpha_d$ for $^{223}$Rn. Our relativistic random-phase approximation (RPA) results are substantially larger than those of lower-order relativistic many-body perturbation theory (MBPT) and the results based on the relativistic coupled-cluster (RCC) method with single and double excitations (CCSD) are the most accurate to date for all the three properties that we have considered. We obtain $d_A = 4.85(6) \\times 10^{-20} C_T \\ |e| \\ cm$ from T-PT interaction, $d_A=2.89(4) \\times 10^{-17} {S/(|e|\\ fm^3)}$ from NSM interaction and $\\alpha_d=35.27(9) \\ ea_0^3$. The former two results in combination with the measured value of $^{223}$Rn EDM, when it becomes available, could yield the best limits for the T-...

  13. Long-range interacting many-body systems with alkaline-earth-metal atoms

    CERN Document Server

    Olmos, B; Singh, Y; Schreck, F; Bongs, K; Lesanovsky, I

    2012-01-01

    Alkaline-earth-metal atoms exhibit long-range dipolar interactions, which are generated via the coherent exchange of photons on the 3P_0-3D_1-transition of the triplet manifold. In case of bosonic strontium, which we discuss here, this transition has a wavelength of 2.7 \\mu m and a dipole moment of 2.46 Debye, and there exists a magic wavelength permitting the creation of optical lattices that are identical for the states 3P_0 and 3D_1. This interaction enables the realization and study of mixtures of hard-core lattice bosons featuring long-range hopping, with tuneable disorder and anisotropy. We derive the many-body Master equation, investigate the dynamics of excitation transport and analyze spectroscopic signatures stemming from coherent long-range interactions and collective dissipation. Our results show that lattice gases of alkaline-earth-metal atoms permit the creation of long-lived collective atomic states and constitute a simple and versatile platform for the exploration of many-body systems with lon...

  14. Open-system many-body dynamics through interferometric measurements and feedback

    Science.gov (United States)

    Lammers, Jonas; Weimer, Hendrik; Hammerer, Klemens

    2016-11-01

    Light-matter interfaces enable the generation of entangled states of light and matter which can be exploited to steer the quantum state of matter through measurement of light and feedback. Here we consider continuous-time, interferometric homodyne measurements of light on an array of light-matter interfaces followed by local feedback acting on each material system individually. While the systems are physically noninteracting, the feedback master equation we derive describes driven-dissipative, interacting many-body quantum dynamics, and comprises pairwise Hamiltonian interactions and collective jump operators. We characterize the general class of driven-dissipative many-body systems which can be engineered in this way, and derive necessary conditions on models supporting nontrivial quantum dynamics beyond what can be generated by local operations and classical communication. We provide specific examples of models which allow for the creation of stationary many-particle entanglement, and the emulation of dissipative Ising models. Since the interaction between the systems is mediated via feedback only, there is no intrinsic limit on the range or geometry of the interaction, making the scheme quite versatile.

  15. Atomic many-body effects and Lamb shifts in alkali metals

    CERN Document Server

    Ginges, J S M

    2016-01-01

    We present a detailed study of the Flambaum-Ginges radiative potential method which enables the accurate inclusion of quantum electrodynamics (QED) radiative corrections in a simple manner in atoms, ions, and molecules over the range 10<=Z<=120, where Z is the nuclear charge. Calculations are performed for binding energy shifts to the lowest valence s, p, and d waves over the series of alkali atoms Na to E119. The high accuracy of the radiative potential method is demonstrated by comparison with rigorous QED calculations in frozen atomic potentials, with deviations on the level of 1%. The many-body effects of core relaxation and second- and higher-order perturbation theory on the interaction of the valence electron with the core are calculated. The inclusion of many-body effects tends to increase the size of the shifts, with the enhancement particularly significant for d waves; for K to E119, the self-energy shifts for d waves are only an order of magnitude smaller than the s-wave shifts. It is shown th...

  16. Topological order of mixed states in correlated quantum many-body systems

    Science.gov (United States)

    Grusdt, F.

    2017-02-01

    Topological order has become a new paradigm to distinguish ground states of interacting many-body systems without conventional long-range order. Here, we discuss possible extensions of this concept to density matrices describing statistical ensembles. For a large class of quasithermal states, which can be realized as thermal states of some quasilocal Hamiltonian, we generalize earlier definitions of density-matrix topology to generic many-body systems with strong correlations. We point out that the robustness of topological order, defined as a pattern of long-range entanglement, depends crucially on the perturbations under consideration. While it is intrinsically protected against local perturbations of arbitrary strength in an infinite closed quantum system, purely local perturbations can destroy topological order in open systems coupled to baths if the coupling is sufficiently strong. We discuss our classification scheme using the finite-temperature quantum Hall states and point out that the classical Hall effect can be understood as a finite-temperature topological phase.

  17. Area laws and efficient descriptions of quantum many-body states

    Science.gov (United States)

    Ge, Yimin; Eisert, Jens

    2016-08-01

    It is commonly believed that area laws for entanglement entropies imply that a quantum many-body state can be faithfully represented by efficient tensor network states—a conjecture frequently stated in the context of numerical simulations and analytical considerations. In this work, we show that this is in general not the case, except in one-dimension. We prove that the set of quantum many-body states that satisfy an area law for all Renyi entropies contains a subspace of exponential dimension. We then show that there are states satisfying area laws for all Renyi entropies but cannot be approximated by states with a classical description of small Kolmogorov complexity, including polynomial projected entangled pair states or states of multi-scale entanglement renormalisation. Not even a quantum computer with post-selection can efficiently prepare all quantum states fulfilling an area law, and we show that not all area law states can be eigenstates of local Hamiltonians. We also prove translationally and rotationally invariant instances of these results, and show a variation with decaying correlations using quantum error-correcting codes.

  18. Role of interactions in a dissipative many-body localized system

    Science.gov (United States)

    Everest, Benjamin; Lesanovsky, Igor; Garrahan, Juan P.; Levi, Emanuele

    2017-01-01

    Recent experimental and theoretical efforts have focused on the effect of dissipation on quantum many-body systems in their many-body localized (MBL) phase. While in the presence of dephasing noise such systems reach a unique ergodic state, their dynamics is characterized by slow relaxation manifested in nonexponential decay of self-correlations. Here we shed light on a currently much debated issue, namely, the role of interactions for this relaxation dynamics. We focus on the experimentally relevant situation of the evolution from an initial charge density wave in the presence of strong dephasing noise. We find a crossover from a regime dominated by disorder to a regime dominated by interactions, with an accompanying change of time correlators from stretched exponential to compressed exponential form. The strongly interacting regime can be explained in terms of nucleation and growth dynamics of relaxing regions—reminiscent of the kinetics of crystallization in soft matter systems—and should be observable experimentally. This interaction-driven crossover suggests that the competition between interactions and noise gives rise to a much richer structure of the MBL phase than anticipated so far.

  19. Aromatic molecules on low-index coinage metal surfaces: Many-body dispersion effects

    Science.gov (United States)

    Jiang, Yingda; Yang, Sha; Li, Shuang; Liu, Wei

    2016-12-01

    Understanding the binding mechanism for aromatic molecules on transition-metal surfaces in atomic scale is a major challenge in designing functional interfaces for to (opto)electronic devices. Here, we employ the state-of-the-art many-body dispersion (MBD) approach, coupled with density functional theory methods, to study the interactions of benzene with low-index coinage metal surfaces. The many-body effects contribute mostly to the (111) surface, and leastly to the (110) surface. This corresponds to the same sequence of planar atomic density of face-centered-cubic lattices, i.e., (111) > (100) > (110). The binding energy for benzene/Au(110) is even stronger than that for benzene/Ag(110), due to a larger broadening of molecular orbitals in the former case. On the other hand, our calculations show almost identical binding energies for benzene on Ag(111) and Au(111), which contradicts the classic d-band center theory that could well predict the trend in chemisorption energies for various small molecules on a number of metal surfaces. Our results provide important insight into the benchmark adsorption systems with opener surfaces, which could help in designing more complex functional interfaces.

  20. Observation of discrete time-crystalline order in a disordered dipolar many-body system

    Science.gov (United States)

    Choi, Soonwon; Choi, Joonhee; Landig, Renate; Kucsko, Georg; Zhou, Hengyun; Isoya, Junichi; Jelezko, Fedor; Onoda, Shinobu; Sumiya, Hitoshi; Khemani, Vedika; von Keyserlingk, Curt; Yao, Norman Y.; Demler, Eugene; Lukin, Mikhail D.

    2017-03-01

    Understanding quantum dynamics away from equilibrium is an outstanding challenge in the modern physical sciences. Out-of-equilibrium systems can display a rich variety of phenomena, including self-organized synchronization and dynamical phase transitions. More recently, advances in the controlled manipulation of isolated many-body systems have enabled detailed studies of non-equilibrium phases in strongly interacting quantum matter; for example, the interplay between periodic driving, disorder and strong interactions has been predicted to result in exotic ‘time-crystalline’ phases, in which a system exhibits temporal correlations at integer multiples of the fundamental driving period, breaking the discrete time-translational symmetry of the underlying drive. Here we report the experimental observation of such discrete time-crystalline order in a driven, disordered ensemble of about one million dipolar spin impurities in diamond at room temperature. We observe long-lived temporal correlations, experimentally identify the phase boundary and find that the temporal order is protected by strong interactions. This order is remarkably stable to perturbations, even in the presence of slow thermalization. Our work opens the door to exploring dynamical phases of matter and controlling interacting, disordered many-body systems.

  1. Griffiths effects and slow dynamics in nearly many-body localized systems

    Science.gov (United States)

    Gopalakrishnan, Sarang; Agarwal, Kartiek; Demler, Eugene A.; Huse, David A.; Knap, Michael

    2016-04-01

    The low-frequency response of systems near a many-body localization transition can be dominated by rare regions that are locally critical or "in the other phase." It is known that in one dimension, these rare regions can cause the dc conductivity and diffusion constant to vanish even inside the delocalized thermal phase. Here, we present a general analysis of such Griffiths effects in the thermal phase near the many-body localization transition: we consider both one-dimensional and higher-dimensional systems, subject to quenched randomness, and discuss both linear response (including the frequency- and wave-vector-dependent conductivity) and more general dynamics. In all the regimes we consider, we identify observables that are dominated by rare-region effects. In some cases (one-dimensional systems and Floquet systems with no extensive conserved quantities), essentially all long-time local observables are dominated by rare-region effects; in others, generic observables are instead dominated by hydrodynamic long-time tails throughout the thermal phase, and one must look at specific probes, such as spin echo, to see Griffiths behavior.

  2. Many-Body Effects on the Thermodynamics of Fluids, Mixtures, and Nanoconfined Fluids.

    Science.gov (United States)

    Desgranges, Caroline; Delhommelle, Jerome

    2015-11-10

    Using expanded Wang-Landau simulations, we show that taking into account the many-body interactions results in sharp changes in the grand-canonical partition functions of single-component systems, binary mixtures, and nanoconfined fluids. The many-body contribution, modeled with a 3-body Axilrod-Teller-Muto term, results in shifts toward higher chemical potentials of the phase transitions from low-density phases to high-density phases and accounts for deviations of more than, e.g., 20% of the value of the partition function for a single-component liquid. Using the statistical mechanics formalism, we analyze how this contribution has a strong impact on some properties (e.g., pressure, coexisting densities, and enthalpy) and a moderate impact on others (e.g., Gibbs or Helmholtz free energies). We also characterize the effect of the 3-body terms on adsorption isotherms and adsorption thermodynamic properties, thereby providing a full picture of the effect of the 3-body contribution on the thermodynamics of nanoconfined fluids.

  3. Code C# for chaos analysis of relativistic many-body systems with reactions

    Science.gov (United States)

    Grossu, I. V.; Besliu, C.; Jipa, Al.; Stan, E.; Esanu, T.; Felea, D.; Bordeianu, C. C.

    2012-04-01

    In this work we present a reaction module for “Chaos Many-Body Engine” (Grossu et al., 2010 [1]). Following our goal of creating a customizable, object oriented code library, the list of all possible reactions, including the corresponding properties (particle types, probability, cross section, particle lifetime, etc.), could be supplied as parameter, using a specific XML input file. Inspired by the Poincaré section, we propose also the “Clusterization Map”, as a new intuitive analysis method of many-body systems. For exemplification, we implemented a numerical toy-model for nuclear relativistic collisions at 4.5 A GeV/c (the SKM200 Collaboration). An encouraging agreement with experimental data was obtained for momentum, energy, rapidity, and angular π distributions. Catalogue identifier: AEGH_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGH_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 184 628 No. of bytes in distributed program, including test data, etc.: 7 905 425 Distribution format: tar.gz Programming language: Visual C#.NET 2005 Computer: PC Operating system: Net Framework 2.0 running on MS Windows Has the code been vectorized or parallelized?: Each many-body system is simulated on a separate execution thread. One processor used for each many-body system. RAM: 128 Megabytes Classification: 6.2, 6.5 Catalogue identifier of previous version: AEGH_v1_0 Journal reference of previous version: Comput. Phys. Comm. 181 (2010) 1464 External routines: Net Framework 2.0 Library Does the new version supersede the previous version?: Yes Nature of problem: Chaos analysis of three-dimensional, relativistic many-body systems with reactions. Solution method: Second order Runge-Kutta algorithm for simulating relativistic many-body systems with reactions

  4. Direct observation of many-body charge density oscillations in a two-dimensional electron gas

    Science.gov (United States)

    Sessi, Paolo; Silkin, Vyacheslav M.; Nechaev, Ilya A.; Bathon, Thomas; El-Kareh, Lydia; Chulkov, Evgueni V.; Echenique, Pedro M.; Bode, Matthias

    2015-10-01

    Quantum interference is a striking manifestation of one of the basic concepts of quantum mechanics: the particle-wave duality. A spectacular visualization of this effect is the standing wave pattern produced by elastic scattering of surface electrons around defects, which corresponds to a modulation of the electronic local density of states and can be imaged using a scanning tunnelling microscope. To date, quantum-interference measurements were mainly interpreted in terms of interfering electrons or holes of the underlying band-structure description. Here, by imaging energy-dependent standing-wave patterns at noble metal surfaces, we reveal, in addition to the conventional surface-state band, the existence of an `anomalous' energy band with a well-defined dispersion. Its origin is explained by the presence of a satellite in the structure of the many-body spectral function, which is related to the acoustic surface plasmon. Visualizing the corresponding charge oscillations provides thus direct access to many-body interactions at the atomic scale.

  5. Equivalent dynamical complexity in a many-body quantum and collective human system

    CERN Document Server

    Johnson, Neil F; Zhao, Zhenyuan; Quiroga, Luis

    2010-01-01

    Proponents of Complexity Science believe that the huge variety of emergent phenomena observed throughout nature, are generated by relatively few microscopic mechanisms [1-7]. Skeptics however point to the lack of concrete examples in which a single mechanistic model manages to capture relevant macroscopic and microscopic properties for two or more distinct systems operating across radically different length and time scales. Here we show how a single complexity model built around cluster coalescence and fragmentation, can cross the fundamental divide between many-body quantum physics and social science. It simultaneously (i) explains a mysterious recent finding concerning quantum many-body effects in cuprate superconductors [8,9] (i.e. scale of 10^{-9}-10^{-4} meters and 10^{-12}-10^{-6} seconds), (ii) explains the apparent universality of the casualty distributions in distinct human insurgencies and terrorism [10] (i.e. scale of 10^{3}-10^{6} meters and 10^{4}-10^{8} seconds), (iii) shows consistency with var...

  6. Relativistic many-body analysis of the electric dipole moment of 223Rn

    Science.gov (United States)

    Sahoo, B. K.; Singh, Yashpal; Das, B. P.

    2014-11-01

    We report the results of our ab initio relativistic many-body calculations of the electric dipole moment (EDM) dA arising from the electron-nucleus tensor-pseudotensor (T-PT) interaction, the interaction of the nuclear Schiff moment (NSM) with the atomic electrons and the electric dipole polarizability αd for 223Rn . Our relativistic random-phase approximation results are substantially larger than those of lower-order relativistic many-body perturbation theory and the results based on the relativistic coupled-cluster method with single and double excitations are highly accurate for all three properties that we have considered. We obtain dA=4.85 (6 ) ×10-20 CT|e | cm from T-PT interaction, dA=2.89 (4 ) ×10-17S /(|e |fm3) from NSM interaction, and αd=35.27 (9 ) e a03 . The former two results in combination with the measured value of 223Rn EDM, when it becomes available, could yield the best limits for the T-PT coupling constant, EDMs, and chromo-EDMs of quarks and θQCD parameter, and would thereby shed light on leptoquark and supersymmetric models that predict C P violation.

  7. Renormalization algorithm with graph enhancement

    CERN Document Server

    Hübener, R; Hartmann, L; Dür, W; Plenio, M B; Eisert, J

    2011-01-01

    We present applications of the renormalization algorithm with graph enhancement (RAGE). This analysis extends the algorithms and applications given for approaches based on matrix product states introduced in [Phys. Rev. A 79, 022317 (2009)] to other tensor-network states such as the tensor tree states (TTS) and projected entangled pair states (PEPS). We investigate the suitability of the bare TTS to describe ground states, showing that the description of certain graph states and condensed matter models improves. We investigate graph-enhanced tensor-network states, demonstrating that in some cases (disturbed graph states and for certain quantum circuits) the combination of weighted graph states with tensor tree states can greatly improve the accuracy of the description of ground states and time evolved states. We comment on delineating the boundary of the classically efficiently simulatable states of quantum many-body systems.

  8. Molecular Renormalization Group Coarse-Graining of Polymer Chains: Application to Double-Stranded DNA

    Science.gov (United States)

    Savelyev, Alexey; Papoian, Garegin A.

    2009-01-01

    Coarse-graining of atomistic force fields allows us to investigate complex biological problems, occurring at long timescales and large length scales. In this work, we have developed an accurate coarse-grained model for double-stranded DNA chain, derived systematically from atomistic simulations. Our approach is based on matching correlators obtained from atomistic and coarse-grained simulations, for observables that explicitly enter the coarse-grained Hamiltonian. We show that this requirement leads to equivalency of the corresponding partition functions, resulting in a one-step renormalization. Compared to prior works exploiting similar ideas, the main novelty of this work is the introduction of a highly compact set of Hamiltonian basis functions, based on molecular interaction potentials. We demonstrate that such compactification allows us to reproduce many-body effects, generated by one-step renormalization, at low computational cost. In addition, compact Hamiltonians greatly increase the likelihood of finding unique solutions for the coarse-grained force-field parameter values. By successfully applying our molecular renormalization group coarse-graining technique to double-stranded DNA, we solved, for the first time, a long-standing problem in coarse-graining polymer systems, namely, how to accurately capture the correlations among various polymeric degrees of freedom. Excellent agreement is found among atomistic and coarse-grained distribution functions for various structural observables, including those not included in the Hamiltonian. We also suggest higher-order generalization of this method, which may allow capturing more subtle correlations in biopolymer dynamics. PMID:19450476

  9. Accurate double many-body expansion potential energy surface of HS2A2A‧) by scaling the external correlation

    Science.gov (United States)

    Lu-Lu, Zhang; Yu-Zhi, Song; Shou-Bao, Gao; Yuan, Zhang; Qing-Tian, Meng

    2016-05-01

    A globally accurate single-sheeted double many-body expansion potential energy surface is reported for the first excited state of HS2 by fitting the accurate ab initio energies, which are calculated at the multireference configuration interaction level with the aug-cc-pVQZ basis set. By using the double many-body expansion-scaled external correlation method, such calculated ab initio energies are then slightly corrected by scaling their dynamical correlation. A grid of 2767 ab initio energies is used in the least-square fitting procedure with the total root-mean square deviation being 1.406 kcal·mol-1. The topographical features of the HS2(A2A‧) global potential energy surface are examined in detail. The attributes of the stationary points are presented and compared with the corresponding ab initio results as well as experimental and other theoretical data, showing good agreement. The resulting potential energy surface of HS2(A2A‧) can be used as a building block for constructing the global potential energy surfaces of larger S/H molecular systems and recommended for dynamic studies on the title molecular system. Project supported by the National Natural Science Foundation of China (Grant No. 11304185), the Taishan Scholar Project of Shandong Province, China, the Shandong Provincial Natural Science Foundation, China (Grant No. ZR2014AM022), the Shandong Province Higher Educational Science and Technology Program, China (Grant No. J15LJ03), the China Postdoctoral Science Foundation (Grant No. 2014M561957), and the Post-doctoral Innovation Project of Shandong Province, China (Grant No. 201402013).

  10. Fermion field renormalization prescriptions

    OpenAIRE

    Zhou, Yong

    2005-01-01

    We discuss all possible fermion field renormalization prescriptions in conventional field renormalization meaning and mainly pay attention to the imaginary part of unstable fermion Field Renormalization Constants (FRC). We find that introducing the off-diagonal fermion FRC leads to the decay widths of physical processes $t\\to c Z$ and $b\\to s \\gamma$ gauge-parameter dependent. We also discuss the necessity of renormalizing the bare fields in conventional quantum field theory.

  11. Exploration of Similarity Renormalization Group Generators in 1-Dimensional Potentials

    Science.gov (United States)

    Heinz, Matthias

    2016-09-01

    The Similarity Renormalization Group (SRG) is used in nuclear theory to decouple high- and low-momentum components of potentials to improve convergence and thus reduce the computational requirements of many-body calculations. The SRG is a series of unitary transformations defined by a differential equation for the Hamiltonian. The user input into the SRG evolution is a matrix called the generator, which determines to what form the Hamiltonian is transformed. As it is currently used, the SRG evolves Hamiltonian into a band diagonal form. However, due to many-body forces induced by the evolution, the SRG introduces errors when used to renormalize many-body potentials. This makes it unfit for calculations with nuclei larger than a certain size. A recent paper suggests that alternate generators may induce smaller many-body forces. Smaller many-body force induction would allow SRG use to be extended to larger nuclei. I use 1-dimensional systems of two, three, and four bosons to further study the SRG evolution and how alternate generators affect many-body forces induced.

  12. A quantum information perspective of fermionic quantum many-body systems

    Energy Technology Data Exchange (ETDEWEB)

    Kraus, Christina V.

    2009-11-02

    In this Thesis fermionic quantum many-body system are theoretically investigated from a quantum information perspective. Quantum correlations in fermionic many-body systems, though central to many of the most fascinating effects of condensed matter physics, are poorly understood from a theoretical perspective. Even the notion of ''paired'' fermions which is widely used in the theory of superconductivity and has a clear physical meaning there, is not a concept of a systematic and mathematical theory so far. Applying concepts and tools from entanglement theory, we close this gap, developing a pairing theory allowing to unambiguously characterize paired states. We develop methods for the detection and quantification of pairing according to our definition which are applicable to current experimental setups. Pairing is shown to be a quantum correlation distinct from any notion of entanglement proposed for fermionic systems, giving further understanding of the structure of highly correlated quantum states. In addition, we show the resource character of paired states for precision metrology, proving that BCS-states allow phase measurements at the Heisenberg limit. Next, the power of fermionic systems is considered in the context of quantum simulations, where we study the possibility to simulate Hamiltonian time evolutions on a cubic lattice under the constraint of translational invariance. Given a set of translationally invariant local Hamiltonians and short range interactions we determine time evolutions which can and those which can not be simulated. Bosonic and finite-dimensional quantum systems (''spins'') are included in our investigations. Furthermore, we develop new techniques for the classical simulation of fermionic many-body systems. First, we introduce a new family of states, the fermionic Projected Entangled Pair States (fPEPS) on lattices in arbitrary spatial dimension. These are the natural generalization of the PEPS

  13. Renormalization: an advanced overview

    NARCIS (Netherlands)

    Gurau, R.; Rivasseau, V.; Sfondrini, A.|info:eu-repo/dai/nl/330983083

    2014-01-01

    We present several approaches to renormalization in QFT: the multi-scale analysis in perturbative renormalization, the functional methods \\`a la Wetterich equation, and the loop-vertex expansion in non-perturbative renormalization. While each of these is quite well-established, they go beyond

  14. Renormalized action improvements

    Energy Technology Data Exchange (ETDEWEB)

    Zachos, C.

    1984-01-01

    Finite lattice spacing artifacts are suppressed on the renormalized actions. The renormalized action trajectories of SU(N) lattice gauge theories are considered from the standpoint of the Migdal-Kadanoff approximation. The minor renormalized trajectories which involve representations invariant under the center are discussed and quantified. 17 references.

  15. Nonlinear brain dynamics as macroscopic manifestation of underlying many-body field dynamics

    CERN Document Server

    Freeman, Walter J

    2008-01-01

    Neural activity patterns related to behavior occur at many scales in time and space from the atomic and molecular to the whole brain. Here we explore the feasibility of interpreting neurophysiological data in the context of many-body physics by using tools that physicists have devised to analyze comparable hierarchies in other fields of science. We focus on a mesoscopic level that offers a multi-step pathway between the microscopic functions of neurons and the macroscopic functions of brain systems revealed by hemodynamic imaging. We use electroencephalographic (EEG) records collected from high-density electrode arrays fixed on the epidural surfaces of primary sensory and limbic areas in rabbits and cats trained to discriminate conditioned stimuli (CS) in the various modalities. High temporal resolution of EEG signals with the Hilbert transform gives evidence for diverse intermittent spatial patterns of amplitude (AM) and phase modulations (PM) of carrier waves that repeatedly re-synchronize in the beta and g...

  16. Regularizing the molecular potential in electronic structure calculations. II. Many-body methods

    Energy Technology Data Exchange (ETDEWEB)

    Bischoff, Florian A., E-mail: florian.bischoff@hu-berlin.de [Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, 10099 Berlin (Germany)

    2014-11-14

    In Paper I of this series [F. A. Bischoff, “Regularizing the molecular potential in electronic structure calculations. I. SCF methods,” J. Chem. Phys. 141, 184105 (2014)] a regularized molecular Hamilton operator for electronic structure calculations was derived and its properties in SCF calculations were studied. The regularization was achieved using a correlation factor that models the electron-nuclear cusp. In the present study we extend the regularization to correlated methods, in particular the exact solution of the two-electron problem, as well as second-order many body perturbation theory. The nuclear and electronic correlation factors lead to computations with a smaller memory footprint because the singularities are removed from the working equations, which allows coarser grid resolution while maintaining the precision. Numerical examples are given.

  17. Interaction-Induced Characteristic Length in Strongly Many-Body Localized Systems

    CERN Document Server

    He, Rong-Qiang

    2016-01-01

    We propose a numerical method for explicitly constructing a complete set of local integrals of motion (LIOM) and definitely show the existence of LIOM for strongly many-body localized systems. The method starts with a complete set of maximally localized guessed LIOM, gradually deforms it into a complete set of true LIOM. By using this method we find that for strongly disordered and weakly interacting systems, there are two characteristic lengths in the LIOM. The first one is governed by disorder and is of Anderson-localization nature. The second one is induced by interaction but independent of the strength of interaction, showing a nonperturbative nature. We prove that the entanglement and correlation in any eigenstate extend not longer than twice the second length.

  18. On the construction of a new solvable model and validity of many-body approximation methods

    Science.gov (United States)

    Zettili, Nouredine; Villars, Felix M. H.

    1987-07-01

    This work deals both with the construction of a new analytically solvable model and with the quantitative test of the time-dependent Hartree-Fock (TDHF) method. First, we construct a new analytically solvable model, which serves as a testing ground for the various many-body approximation methods. The construction is based on two vector operators that are the generators of a Lie algebra. The model consists of a one-dimensional system of two distinguishable sets of fermions interacting via a schematic two-body force. The model has a simple analytic energy spectrum. Second, we use this model to test the validity of the TDHF approximation. Exact eigenvalues are compared with the corresponding solutions of the TDHF method. The TDHF approximation is shown to be reasonably accurate in the description of the system's eigenstates.

  19. On the construction of a new solvable model and validity of many-body approximation methods

    Energy Technology Data Exchange (ETDEWEB)

    Zettili, N.; Villars, F.M.H.

    1987-07-20

    This work deals both with the construction of a new analytically solvable model and with the quantitative test of the time-dependent Hartree-Fock (TDHF) method. First, we construct a new analytically solvable model, which serves as a testing ground for the various many-body approximation methods. The construction is based on two vector operators that are the generators of a Lie algebra. The model consists of a one-dimensional system of two distinguishable sets of fermions interacting via a schematic two-body force. The model has a simple analytic energy spectrum. Second, we use this model to test the validity of the TDHF approximation. Exact eigenvalues are compared with the corresponding solutions of the TDHF method. The TDHF approximation is shown to be reasonably accurate in the description of the system's eigenstates.

  20. Many-body ab initio study of antiferromagnetic {Cr7M } molecular rings

    Science.gov (United States)

    Chiesa, A.; Carretta, S.; Santini, P.; Amoretti, G.; Pavarini, E.

    2016-12-01

    Antiferromagnetic molecular rings are widely studied both for fundamental quantum-mechanical issues and for technological applications, particularly in the field of quantum information processing. Here we present a detailed first-principles study of two families—purple and green—of {Cr7M } antiferromagnetic rings, where M is a divalent transition metal ion (M =Ni2 + , Mn2 +, and Zn2 +). We employ a recently developed flexible and efficient scheme to build ab initio system-specific Hubbard models. From such many-body models we systematically derive the low-energy effective spin Hamiltonian for the rings. Our approach allows us to calculate isotropic as well as anisotropic terms of the spin Hamiltonian, without any a priori assumption on its form. For each compound we calculate magnetic exchange couplings, zero-field splitting tensors, and gyromagnetic tensors, finding good agreement with experimental results.

  1. Observation of discrete time-crystalline order in a disordered dipolar many-body system

    CERN Document Server

    Choi, Soonwon; Landig, Renate; Kucsko, Georg; Zhou, Hengyun; Isoya, Junichi; Jelezko, Fedor; Onoda, Shinobu; Sumiya, Hitoshi; Khemani, Vedika; von Keyserlingk, Curt; Yao, Norman Y; Demler, Eugene; Lukin, Mikhail D

    2016-01-01

    Understanding quantum dynamics away from equilibrium is an outstanding challenge in the modern physical sciences. It is well known that out-of-equilibrium systems can display a rich array of phenomena, ranging from self-organized synchronization to dynamical phase transitions. More recently, advances in the controlled manipulation of isolated many-body systems have enabled detailed studies of non-equilibrium phases in strongly interacting quantum matter. As a particularly striking example, the interplay of periodic driving, disorder, and strong interactions has recently been predicted to result in exotic "time-crystalline" phases, which spontaneously break the discrete time-translation symmetry of the underlying drive. Here, we report the experimental observation of such discrete time-crystalline order in a driven, disordered ensemble of $\\sim 10^6$ dipolar spin impurities in diamond at room-temperature. We observe long-lived temporal correlations at integer multiples of the fundamental driving period, experi...

  2. A charge optimized many-body potential for titanium nitride (TiN).

    Science.gov (United States)

    Cheng, Y-T; Liang, T; Martinez, J A; Phillpot, S R; Sinnott, S B

    2014-07-01

    This work presents a new empirical, variable charge potential for TiN systems in the charge-optimized many-body potential framework. The potential parameters were determined by fitting them to experimental data for the enthalpy of formation, lattice parameters, and elastic constants of rocksalt structured TiN. The potential does a good job of describing the fundamental physical properties (defect formation and surface energies) of TiN relative to the predictions of first-principles calculations. This potential is used in classical molecular dynamics simulations to examine the interface of fcc-Ti(0 0 1)/TiN(0 0 1) and to characterize the adsorption of oxygen atoms and molecules on the TiN(0 0 1) surface. The results indicate that the potential is well suited to model TiN thin films and to explore the chemistry associated with their oxidation.

  3. Characterizing many-body localization by out-of-time-ordered correlation

    Science.gov (United States)

    He, Rong-Qiang; Lu, Zhong-Yi

    2017-02-01

    The out-of-time-ordered (OTO) correlation is a key quantity for quantifying quantum chaoticity and has been recently used in the investigation of quantum holography. Here we use it to study and characterize many-body localization (MBL). We find that a long-time logarithmic variation of the OTO correlation occurs in the MBL phase but is absent in the Anderson localized and ergodic phases. We extract a localization length in the MBL phase, which depends logarithmically on interaction and diverges at a critical interaction. Furthermore, the infinite-time "thermal" fluctuation of the OTO correlation is zero (finite) in the ergodic (MBL) phase and thus can be considered as an order parameter for the ergodic-MBL transition, through which the transition can be identified and characterized. Specifically, the critical point and the related critical exponents can be calculated.

  4. Many-body decoherence dynamics and optimised operation of a single-photon switch

    CERN Document Server

    Murray, Callum R; Pohl, Thomas

    2016-01-01

    We develop a theoretical framework to characterize the decoherence dynamics due to multi-photon scattering in an all-optical switch based on Rydberg atom induced nonlinearities. By incorporating the knowledge of this decoherence process into optimal photon storage and retrieval strategies, we establish optimised switching protocols for experimentally relevant conditions, and evaluate the corresponding limits in the achievable fidelities. Based on these results we work out a simplified description that reproduces recent experiments [arXiv:1511.09445] and provides a new interpretation in terms of many-body decoherence involving multiple incident photons and multiple gate excitations forming the switch. Aside from offering insights into the operational capacity of realistic photon switching capabilities, our work provides a complete description of spin wave decoherence in a Rydberg quantum optics setting, and has immediate relevance to a number of further applications employing photon storage in Rydberg media.

  5. Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions

    CERN Document Server

    Blood-Forsythe, Martin A; DiStasio, Robert A; Car, Roberto; Aspuru-Guzik, Alán

    2015-01-01

    Accurate treatment of the long-range electron correlation energy, including van der Waals (vdW) or dispersion interactions, is essential for describing the structure, dynamics, and function of a wide variety of systems. Among the most accurate models for including dispersion into density functional theory (DFT) is the range-separated many-body dispersion (MBD) method [A. Ambrossetti et al., J. Chem. Phys. 140, 18A508 (2014)], in which the correlation energy is modeled at short-range by a semi-local density functional and at long-range by a model system of coupled quantum harmonic oscillators. In this work, we develop analytical gradients of the MBD energy with respect to nuclear coordinates, including all implicit coordinate dependencies arising from the partitioning of the charge density into Hirshfeld effective volumes. To demonstrate the efficiency and accuracy of these MBD gradients for geometry optimizations of systems with intermolecular and intramolecular interactions, we optimized conformers of the be...

  6. Periodically driven interacting electrons in one dimension: Many-body Floquet approach

    Science.gov (United States)

    Puviani, M.; Manghi, F.

    2016-10-01

    We propose a method to study the time evolution of correlated electrons driven by a harmonic perturbation. Combining Floquet formalism to include the time-dependent field and cluster perturbation theory to solve the many-body problem in the presence of short-range correlations, we treat the electron double dressing, by photons and by e -e interactions, on the same footing. We apply the method to an extended Hubbard chain at half occupation, and we show that in the regime of small field frequency and for given values of field strength, the zero-mode Floquet band is no longer gapped and the system recovers a metallic state. Our results are indicative of an omnipresent mechanism for insulator-to-metal transitions in one-dimensional systems.

  7. How Many-Body Correlations and α Clustering Shape 6He

    Science.gov (United States)

    Romero-Redondo, Carolina; Quaglioni, Sofia; Navrátil, Petr; Hupin, Guillaume

    2016-11-01

    The Borromean 6He nucleus is an exotic system characterized by two halo neutrons orbiting around a compact 4He (or α ) core, in which the binary subsystems are unbound. The simultaneous reproduction of its small binding energy and extended matter and point-proton radii has been a challenge for ab initio theoretical calculations based on traditional bound-state methods. Using soft nucleon-nucleon interactions based on chiral effective field theory potentials, we show that supplementing the model space with 4He +n +n cluster degrees of freedom largely solves this issue. We analyze the role played by α clustering and many-body correlations, and study the dependence of the energy spectrum on the resolution scale of the interaction.

  8. How many-body correlations and $\\alpha$-clustering shape $^6$He

    CERN Document Server

    Romero-Redondo, Carolina; Navratil, Petr; Hupin, Guillaume

    2016-01-01

    The Borromean $^6$He nucleus is an exotic system characterized by two `halo' neutrons orbiting around a compact $^4$He (or $\\alpha$) core, in which the binary subsystems are unbound. The simultaneous reproduction of its small binding energy and extended matter and point-proton radii has been a challenge for {\\em ab initio} theoretical calculations based on traditional bound-state methods. Using soft nucleon-nucleon interactions based on chiral effective field theory potentials, we show that supplementing the model space with $^4$He+$n$+$n$ cluster degrees of freedom largely solves this issue. We analyze the role played by the $\\alpha$-clustering and many-body correlations, and study the dependence of the energy spectrum on the resolution scale of the interaction.

  9. Many-Body Coarse-Grained Interactions using Gaussian Approximation Potentials

    CERN Document Server

    John, S T

    2016-01-01

    This thesis introduces a framework that is able to describe general many-body coarse-grained interactions. We make use of this to describe the free energy surface as a cluster expansion in terms of monomer, dimer, and trimer terms. The contributions to the free energy due to these terms are inferred from MD results of the underlying all-atom model using Gaussian Approximation Potentials, a type of machine-learning potential based on Gaussian process regression. This provides CG interactions that are much more accurate than is possible with site-based pair potentials. While slower than these, it can still be faster than all-atom simulations for solvent-free CG models of systems with a large amount of solvent, as is common in biomolecular simulations.

  10. Artificial quantum thermal bath: Engineering temperature for a many-body quantum system

    Science.gov (United States)

    Shabani, Alireza; Neven, Hartmut

    2016-11-01

    Temperature determines the relative probability of observing a physical system in an energy state when that system is energetically in equilibrium with its environment. In this paper we present a theory for engineering the temperature of a quantum system different from its ambient temperature. We define criteria for an engineered quantum bath that, when coupled to a quantum system with Hamiltonian H , drives the system to the equilibrium state e/-H/TTr (e-H /T) with a tunable parameter T . This is basically an analog counterpart of the digital quantum metropolis algorithm. For a system of superconducting qubits, we propose a circuit-QED approximate realization of such an engineered thermal bath consisting of driven lossy resonators. Our proposal opens the path to simulate thermodynamical properties of many-body quantum systems of size not accessible to classical simulations. Also we discuss how an artificial thermal bath can serve as a temperature knob for a hybrid quantum-thermal annealer.

  11. Many-body correlations in Semiclassical Molecular Dynamics and Skyrme interaction

    CERN Document Server

    Papa, Massimo

    2012-01-01

    Constraint Molecular dynamics CoMD calculations have been performed for asymmetric nuclear matter (NM) by using a simple effective interactions of the Skyrme type. The set of parameter values reproducing common accepted saturation properties of nuclear matter have been obtained for different degree of stiffness characterizing the iso-vectorial potential density dependence. A comparison with results obtained in the limit of the Semi-Classical Mean Field approximation using the same kind of interaction put in evidence the role played by the many-body correlations in to explain the noticeable differences obtained in the parameter values in the two cases. Even if from a numerical point of view the obtained results are strictly valid for the CoMD model, some rather general feature of the discussed correlations can give a wider meaning to the obtained differences being strongly related to the spacial correlations generated in the semiclassical wave packets dynamics.

  12. Preparation of Low Entropy Correlated Many-body States via Conformal Cooling Quenches

    CERN Document Server

    Zaletel, Michael P; Yao, Norman Y

    2016-01-01

    We analyze a method for preparing low-entropy many-body states in isolated quantum optical systems of atoms, ions and molecules. Our approach is based upon shifting entropy between different regions of a system by spatially modulating the magnitude of the effective Hamiltonian. We conduct two case studies, on a topological spin chain and the spinful fermionic Hubbard model, focusing on the key question: can a "conformal cooling quench" remove sufficient entropy within experimentally accessible timescales? Finite temperature, time-dependent matrix product state calculations reveal that even moderately sized "bath" regions can remove enough energy and entropy density to expose coherent low temperature physics. The protocol is particularly natural in systems with long-range interactions such lattice-trapped polar molecules and Rydberg dressed atoms where the magnitude of the Hamiltonian scales directly with the density. To this end, we propose a simple implementation of conformal cooling quenches in a dilutely-f...

  13. An approximate many-body calculation for trapped bosons with attractive interaction

    Energy Technology Data Exchange (ETDEWEB)

    Kundu, Anasuya [Department of Physics, University of Calcutta, 92 A P C Road, Calcutta-700 009 (India); Chakrabarti, Barnali [Department of Physics, Lady Brabourne College, P1/2 Surawardi Avenue, Calcutta-700 017 (India); Das, Tapan Kumar [Department of Physics, University of Calcutta, 92 A P C Road, Calcutta-700 009 (India); Canut, Sylvio [Instituto de Fisica, Universidade de Sao Paulo, CP 66318, 05315-970, Sao Paulo, SP (Brazil)

    2007-06-28

    The stability of trapped interacting bosons with attractive interactions is studied using an approximate many-body calculation. Instead of using the traditional hyperspherical harmonics expansion method we prescribe a potential harmonics expansion method (PHEM). The justification of the use of PHEM in connection with dilute condensates is presented. The choice of a correlation function is justified as it correctly reproduces the short-range two-body correlation in the wavefunction as also the correct value of the s-wave scattering length (a{sub s}). Applications to {sup 7}Li and {sup 85}Rb condensates with the realistic van der Waals interaction give good agreement with the Rice and JILA experiments, respectively. The JILA experiment used controlled collapse of the {sup 85}Rb condensate for different values of a{sub s}. Our calculations agree with the experimental results within the experimental error bars.

  14. Many-body decoherence dynamics and optimized operation of a single-photon switch

    Science.gov (United States)

    Murray, C. R.; Gorshkov, A. V.; Pohl, T.

    2016-09-01

    We develop a theoretical framework to characterize the decoherence dynamics due to multi-photon scattering in an all-optical switch based on Rydberg atom induced nonlinearities. By incorporating the knowledge of this decoherence process into optimal photon storage and retrieval strategies, we establish optimized switching protocols for experimentally relevant conditions, and evaluate the corresponding limits in the achievable fidelities. Based on these results we work out a simplified description that reproduces recent experiments (Nat. Commun. 7 12480) and provides a new interpretation in terms of many-body decoherence involving multiple incident photons and multiple gate excitations forming the switch. Aside from offering insights into the operational capacity of realistic photon switching capabilities, our work provides a complete description of spin wave decoherence in a Rydberg quantum optics setting, and has immediate relevance to a number of further applications employing photon storage in Rydberg media.

  15. Charge-Transfer Excited States in Aqueous DNA: Insights from Many-Body Green's Function Theory

    Science.gov (United States)

    Yin, Huabing; Ma, Yuchen; Mu, Jinglin; Liu, Chengbu; Rohlfing, Michael

    2014-06-01

    Charge-transfer (CT) excited states play an important role in the excited-state dynamics of DNA in aqueous solution. However, there is still much controversy on their energies. By ab initio many-body Green's function theory, together with classical molecular dynamics simulations, we confirm the existence of CT states at the lower energy side of the optical absorption maximum in aqueous DNA as observed in experiments. We find that the hydration shell can exert strong effects (˜1 eV) on both the electronic structure and CT states of DNA molecules through dipole electric fields. In this case, the solvent cannot be simply regarded as a macroscopic screening medium as usual. The influence of base stacking and base pairing on the CT states is also discussed.

  16. Spin, angular momentum and spin-statistics for a relativistic quantum many body system

    CERN Document Server

    Horwitz, Lawrence

    2012-01-01

    The adaptation of Wigner's induced representation for a relativistic quantum theory making possible the construction of wavepackets and admitting covariant expectation values for the coordinate operator x^\\mu introduces a foliation on the Hilbert space of states. The spin-statistics relation for fermions and bosons implies the universality of the parametrization of orbits of the induced representation, implying that all particles within the identical particle sets transform under the same SU(2) subgroup of the Lorentz group, and therefore their spins and angular momentum states can be computed using the usual Clebsch-Gordon coefficients associated with angular momentum. Important consequences, such as entanglement for subsystems at unequal times, covariant statistical correlations in many body systems, and the construction of relativistic boson and fermion statistical ensembles, as well as implications for the foliation of the Fock space and for quantum field theory are discussed.

  17. Image method for induced surface charge from many-body system of dielectric spheres

    Science.gov (United States)

    Qin, Jian; de Pablo, Juan J.; Freed, Karl F.

    2016-09-01

    Charged dielectric spheres embedded in a dielectric medium provide the simplest model for many-body systems of polarizable ions and charged colloidal particles. We provide a multiple scattering formulation for the total electrostatic energy for such systems and demonstrate that the polarization energy can be rapidly evaluated by an image method that generalizes the image methods for conducting spheres. Individual contributions to the total electrostatic energy are ordered according to the number of polarized surfaces involved, and each additional surface polarization reduces the energy by a factor of (a/R)3ɛ, where a is the sphere radius, R the average inter-sphere separation, and ɛ the relevant dielectric mismatch at the interface. Explicit expressions are provided for both the energy and the forces acting on individual spheres, which can be readily implemented in Monte Carlo and molecular dynamics simulations of polarizable charged spheres, thereby avoiding costly computational techniques that introduce a surface charge distribution that requires numerical solution.

  18. Retardation and many-body effects in multilayer-film adsorption

    Science.gov (United States)

    Cheng, E.; Cole, Milton W.

    1988-07-01

    A discussion is presented of the relation between the film thickness d and the coexisting vapor pressure P for a physisorbed film. The theory of Dzyaloshinskii, Lifshitz, and Pitaevskii (DLP) is used to calculate the chemical potential Δμ≡-γ(d)d-3 relative to the value for bulk liquid. The relation is established between the DLP theory and a many-body expansion, of which the Frenkel-Halsey-Hill (FHH) theory is a first approximation to the nonretarded limit. Numerical calculations are performed for the cases of 4He, Ne, H2, N2, Ar, O2, CH4, Kr, and Xe films on glass, gold, graphite, Si, quartz, and Al. Typically, the effect of retardation is to reduce the thickness by 20% for d~200 Å. The function γ(d) is shown to have a universal retardation behavior with a thickness scale (d1/2) depending on both adsorbate and substrate characteristic frequencies.

  19. Quantum Mutual Information as a Probe for Many-Body Localization

    Science.gov (United States)

    De Tomasi, Giuseppe; Bera, Soumya; Bardarson, Jens H.; Pollmann, Frank

    2017-01-01

    We demonstrate that the quantum mutual information (QMI) is a useful probe to study many-body localization (MBL). First, we focus on the detection of a metal-insulator transition for two different models, the noninteracting Aubry-André-Harper model and the spinless fermionic disordered Hubbard chain. We find that the QMI in the localized phase decays exponentially with the distance between the regions traced out, allowing us to define a correlation length, which converges to the localization length in the case of one particle. Second, we show how the QMI can be used as a dynamical indicator to distinguish an Anderson insulator phase from a MBL phase. By studying the spread of the QMI after a global quench from a random product state, we show that the QMI does not spread in the Anderson insulator phase but grows logarithmically in time in the MBL phase.

  20. Particle-hole configuration interaction and many-body perturbation theory: application to Hg+

    CERN Document Server

    Berengut, J C

    2016-01-01

    The combination of configuration interaction and many-body perturbation theory methods (CI+MBPT) is extended to non-perturbatively include configurations with electron holes below the designated Fermi level, allowing us to treat systems where holes play an important role. For example, the method can treat valence-hole systems like Ir$^{17+}$, particle-hole excitations in noble gases, and difficult transitions such as the $6s \\rightarrow 5d^{-1}6s^2$ optical clock transition in Hg$^+$. We take the latter system as our test case for the method and obtain very good accuracy (~1%) for the low-lying transition energies. The $\\alpha$-dependence of these transitions is calculated and used to reinterpret the existing best laboratory limits on the time-dependence of the fine-structure constant.

  1. Many-body effects in the van der Waals-Casimir interaction between graphene layers

    Science.gov (United States)

    Sarabadani, Jalal; Naji, Ali; Asgari, Reza; Podgornik, Rudolf

    2011-10-01

    Van der Waals-Casimir dispersion interactions between two apposed graphene layers, a graphene layer and a substrate, and in a multilamellar graphene system are analyzed within the framework of the Lifshitz theory. This formulation hinges on a known form of the dielectric response function of an undoped or doped graphene sheet, assumed to be of a random-phase-approximation form. In the geometry of two apposed layers, the separation dependence of the van der Waals-Casimir interaction for both types of graphene sheets is determined and critically compared with some well-known limiting cases. In a multilamellar array, the many-body effects are quantified and shown to increase the magnitude of the van der Waals-Casimir interactions.

  2. Derivation of many-body potential among charged particles in the S-matrix method

    Science.gov (United States)

    Ohta, Tadayuki; Kimura, Toshiei

    1992-06-01

    A general method of deriving a classical potential from the S-matrix element of particle scattering in the theory of quantized fields is applied to electrodynamics to the post-post-Coulombian approximation. To obtain the many-body potential, a consistent prescription is implemented in subtracting the contributions of the repetition of lower-order potential from the S-matrix elements of the higher-order diagrams. The result shows that the four-body potential between charged particles has a characteristic feature at a large distance and the two-body potential is identical with that given in the reduced Hamiltonian of Wheeler-Feynman electrodynamics. The advantage of the S-matrix method over the canonical formalism is to give the potential directly, without complicated treatment of the interaction with higher derivatives by a method of constrained dynamics.

  3. Non-equilibrium 1D many-body problems and asymptotic properties of Toeplitz determinants

    Energy Technology Data Exchange (ETDEWEB)

    Gutman, D B [Department of Physics, Bar Ilan University, Ramat Gan 52900 (Israel); Gefen, Yuval [Department of Condensed Matter Physics, Weizmann Institute of Science, Rehovot 76100 (Israel); Mirlin, A D [Institut fuer Nanotechnologie, Karlsruhe Institute of Technology, 76021 Karlsruhe (Germany)

    2011-04-22

    Non-equilibrium bosonization technique facilitates the solution of a number of important many-body problems out of equilibrium, including the Fermi-edge singularity, the tunneling spectroscopy and full counting statistics of interacting fermions forming a Luttinger liquid. We generalize the method to non-equilibrium hard-core bosons (Tonks-Girardeau gas) and establish interrelations between all these problems. The results can be expressed in terms of Fredholm determinants of the Toeplitz type. We analyze the long time asymptotics of such determinants, using Szego and Fisher-Hartwig theorems. Our analysis yields dephasing rates as well as power-law scaling behavior, with exponents depending not only on the interaction strength but also on the non-equilibrium state of the system.

  4. Hypervirial approach to calculating expectation values of the many-body Hamiltonian

    Science.gov (United States)

    Adam, R. M.; Fiedeldey, H.

    1995-05-01

    We present a new method, based on the hypervirial operator, for calculating expectation values of many-body Hamiltonians for local velocity-independent potentials. Our approach enables us to calculate the contributions of different components of an interaction [e.g., tensor, one pion exchange part (OPEP)] to the binding energy when all components are acting. In particular, using the integro-differential equation approach we investigate the contributions of different components of realistic nucleon-nucleon potentials to the triton and α particle ground-state binding energies. Although the tensor force contributes the most to the expectation value of the potential energy, we find that its overall contribution to the binding energy is much reduced by its large contribution to the expectation value of the kinetic energy.

  5. Designing exotic many-body states of atomic spin and motion in photonic crystals

    Science.gov (United States)

    Manzoni, Marco T.; Mathey, Ludwig; Chang, Darrick E.

    2017-01-01

    Cold atoms coupled to photonic crystals constitute an exciting platform for exploring quantum many-body physics. For example, such systems offer the potential to realize strong photon-mediated forces between atoms, which depend on the atomic internal (spin) states, and where both the motional and spin degrees of freedom can exhibit long coherence times. An intriguing question then is whether exotic phases could arise, wherein crystalline or other spatial patterns and spin correlations are fundamentally tied together, an effect that is atypical in condensed matter systems. Here, we analyse one realistic model Hamiltonian in detail. We show that this previously unexplored system exhibits a rich phase diagram of emergent orders, including spatially dimerized spin-entangled pairs, a fluid of composite particles comprised of joint spin-phonon excitations, phonon-induced Néel ordering, and a fractional magnetization plateau associated with trimer formation. PMID:28272466

  6. Unconventional decay law for excited states in closed many-body systems

    CERN Document Server

    Flambaum, V V

    2001-01-01

    We study the time evolution of an initially excited many-body state in a finite system of interacting Fermi-particles in the situation when the interaction gives rise to the ``chaotic'' structure of compound states. This situation is generic for highly excited many-particle states in quantum systems, such as heavy nuclei, complex atoms, quantum dots, spin systems, and quantum computers. For a strong interaction the leading term for the return probability $W(t)$ has the form $W(t)\\simeq \\exp (-\\Delta_E^2t^2)$ with $\\Delta_E^2$ as the variance of the strength function. The conventional exponential linear dependence $W(t)=C\\exp (-\\Gamma t)$ formally arises for a very large time. However, the prefactor $C$ turns out to be exponentially large, thus resulting in a strong difference from the conventional estimate for $W(t)$.

  7. Correlation effects on electron-phonon coupling in semiconductors: Many-body theory along thermal lines

    Science.gov (United States)

    Monserrat, Bartomeu

    2016-03-01

    A method is proposed for the inclusion of electron correlation in the calculation of the temperature dependence of band structures arising from electron-phonon coupling. It relies on an efficient exploration of the vibrational phase space along the recently introduced thermal lines. Using the G0W0 approximation, the temperature dependence of the direct gaps of diamond, silicon, lithium fluoride, magnesium oxide, and titanium dioxide is calculated. Within the proposed formalism, a single calculation at each temperature of interest is sufficient to obtain results of the same accuracy as in alternative, more expensive methods. It is shown that many-body contributions beyond semilocal density functional theory modify the electron-phonon coupling strength by almost 50 % in diamond, silicon, and titanium dioxide, but by less than 5 % in lithium flouride and magnesium oxide. The results reveal a complex picture regarding the validity of semilocal functionals for the description of electron-phonon coupling.

  8. Quantum phase transitions in the collective degrees of freedom: nuclei and other many-body systems

    Science.gov (United States)

    Cejnar, Pavel; Stránský, Pavel

    2016-08-01

    Quantum phase transitions (QPTs) represent a quickly developing subject of theoretical and experimental research. Nuclear physics contributed to the formation of the QPT concept in the 1970s and remains an area where new viewpoints and original approaches to criticality in many-body systems can be created. In this review, we present a comprehensible introduction to the subject, with an emphasis on the role of nuclear physics, and point out some specific features of QPTs in the systems that exhibit an effective separation of some collective degrees of freedom. The focus on collectivity, which stems from the nuclear context, is an essential ingredient of our treatise. It leads to some consequences that find application in nuclei as well as in a wide spectrum of non-nuclear systems.

  9. Cavity quantum electrodynamics with many-body states of a two-dimensional electron gas.

    Science.gov (United States)

    Smolka, Stephan; Wuester, Wolf; Haupt, Florian; Faelt, Stefan; Wegscheider, Werner; Imamoglu, Ataç

    2014-10-17

    Light-matter interaction has played a central role in understanding as well as engineering new states of matter. Reversible coupling of excitons and photons enabled groundbreaking results in condensation and superfluidity of nonequilibrium quasiparticles with a photonic component. We investigated such cavity-polaritons in the presence of a high-mobility two-dimensional electron gas, exhibiting strongly correlated phases. When the cavity was on resonance with the Fermi level, we observed previously unknown many-body physics associated with a dynamical hole-scattering potential. In finite magnetic fields, polaritons show distinct signatures of integer and fractional quantum Hall ground states. Our results lay the groundwork for probing nonequilibrium dynamics of quantum Hall states and exploiting the electron density dependence of polariton splitting so as to obtain ultrastrong optical nonlinearities.

  10. Many-body effects in LuNi{sub 2}B{sub 2}C

    Energy Technology Data Exchange (ETDEWEB)

    Bergk, B; Bartkowiak, M; Ignatchik, O; Wosnitza, J [Hochfeld-Magnetlabor Dresden (HLD), Forschungszentrum Dresden-Rossendorf, D-01314 Dresden (Germany); Petzold, V; Rosner, H [Max-Planck-Institut fuer Chemische Physik fester Stoffe, D-01187 Dresden (Germany); Drechsler, S-L; Sheikin, I [Leibniz-Institute for Solid State and Materials Research (IFW-Dresden), D-01171 Dresden (Germany); Canfield, P C, E-mail: b.bergk@fzd.d [Grenoble High Magnetic Field Laboratory, CNRS, BP 166, F-38042 Grenoble Cedex 09 (France)

    2009-03-01

    We present de Haas-van Alphen measurements of the nonmagnetic borocarbide superconductor LuNi{sub 2}B{sub 2}C. The electronic band structure is extracted from the magnetic quantum oscillations in the normal state. In accordance with previous investigations we find a complex band structure with different open and closed Fermi-surface sheets. From the temperature dependence of the oscillations amplitude the effective mass of the single bands can be determined. Due to many-body interactions we observe enhancements of the effective masses compared to the results by full-potential-density-functional calculations. Therefore, we are able to determine the angular dependence of the interaction strength for the different bands separately.

  11. Accessing Rydberg-dressed interactions using many-body Ramsey dynamics

    Science.gov (United States)

    Mukherjee, Rick; Killian, Thomas; Hazzard, Kaden

    2016-05-01

    We demonstrate that Ramsey spectroscopy can be used to observe Rydberg-dressed interactions in a many-body system. Our scheme operates comfortably within experimentally measured lifetimes, and accesses a regime where quantum superpositions are crucial. We build a spin-1/2 from one level that is Rydberg-dressed and another that is not. These levels may be hyperfine or long-lived electronic states. An Ising spin model governs the Ramsey dynamics, for which we derive an exact solution. Due to the structure of Rydberg interactions, the dynamics differs significantly from that in other spin systems. As one example, spin echo can increase the rate at which coherence decays. The results are relevant for the current ongoing experiments, including those at Rice University.

  12. Accessing Rydberg-dressed interactions using many-body Ramsey dynamics

    Science.gov (United States)

    Mukherjee, Rick; Killian, Thomas C.; Hazzard, Kaden R. A.

    2016-11-01

    We demonstrate that Ramsey spectroscopy can be used to observe Rydberg-dressed interactions in a many-body system well within experimentally measured lifetimes, in contrast to previous research, which either focused on interactions near Förster resonances or on few-atom systems. We build a spin-1/2 from one level that is Rydberg-dressed and another that is not. These levels may be hyperfine or long-lived electronic states. An Ising spin model governs the Ramsey dynamics, which we demonstrate can be used to characterize the Rydberg-dressed interactions. Furthermore, the dynamics can differ significantly from that observed in other spin systems. As one example, spin echo can increase the rate at which coherence decays. The results also apply to bare (undressed) Rydberg states as a special case, for which we quantitatively reproduce recent ultrafast experiments without fitting.

  13. Simulating open quantum systems: from many-body interactions to stabilizer pumping

    CERN Document Server

    Mueller, M; Zhou, Y L; Roos, C F; Zoller, P

    2011-01-01

    In a recent experiment, Barreiro et al. demonstrated the fundamental building blocks of an open-system quantum simulator with trapped ions [Nature 470, 486 (2011)]. Using up to five ions, single- and multi-qubit entangling gate operations were combined with optical pumping in stroboscopic sequences. This enabled the implementation of both coherent many-body dynamics as well as dissipative processes by controlling the coupling of the system to an artificial, suitably tailored environment. This engineering was illustrated by the dissipative preparation of entangled two- and four-qubit states, the simulation of coherent four-body spin interactions and the quantum non-demolition measurement of a multi-qubit stabilizer operator. In the present paper, we present the theoretical framework of this gate-based ("digital") simulation approach for open-system dynamics with trapped ions. In addition, we discuss how within this simulation approach minimal instances of spin models of interest in the context of topological q...

  14. Many-body localization in a quantum simulator with programmable random disorder

    CERN Document Server

    Smith, Jacob; Richerme, Philip; Neyenhuis, Brian; Hess, Paul W; Hauke, Philipp; Heyl, Markus; Huse, David A; Monroe, Christopher

    2015-01-01

    When a system thermalizes it loses all local memory of its initial conditions. This is a general feature of open systems and is well described by equilibrium statistical mechanics. Even within a closed (or reversible) quantum system, where unitary time evolution retains all information about its initial state, subsystems can still thermalize using the rest of the system as an effective heat bath. Exceptions to quantum thermalization have been predicted and observed, but typically require inherent symmetries or noninteracting particles in the presence of static disorder. The prediction of many-body localization (MBL), in which disordered quantum systems can fail to thermalize in spite of strong interactions and high excitation energy, was therefore surprising and has attracted considerable theoretical attention. Here we experimentally generate MBL states by applying an Ising Hamiltonian with long-range interactions and programmably random disorder to ten spins initialized far from equilibrium. We observe the e...

  15. The nonequilibrium quantum many-body problem as a paradigm for extreme data science

    Science.gov (United States)

    Freericks, J. K.; Nikolić, B. K.; Frieder, O.

    2014-12-01

    Generating big data pervades much of physics. But some problems, which we call extreme data problems, are too large to be treated within big data science. The nonequilibrium quantum many-body problem on a lattice is just such a problem, where the Hilbert space grows exponentially with system size and rapidly becomes too large to fit on any computer (and can be effectively thought of as an infinite-sized data set). Nevertheless, much progress has been made with computational methods on this problem, which serve as a paradigm for how one can approach and attack extreme data problems. In addition, viewing these physics problems from a computer-science perspective leads to new approaches that can be tried to solve more accurately and for longer times. We review a number of these different ideas here.

  16. Lattice oscillator model, scattering theory and a many-body problem

    Energy Technology Data Exchange (ETDEWEB)

    Valiente, Manuel, E-mail: mvalien@phys.au.dk [Department of Physics and Astronomy, Lundbeck Foundation Theoretical Center for Quantum System Research, Aarhus University, DK-8000 Aarhus C (Denmark)

    2011-11-18

    We propose a model for the quantum harmonic oscillator on a discrete lattice which can be written in a supersymmetric form, in contrast with the more direct discretization of the harmonic oscillator. Its ground state is easily found to be annihilated by the annihilation operator defined here, and its excitation spectrum is obtained numerically. We then define an operator whose continuum limit corresponds to an angular momentum in terms of the creation-annihilation operators of our model. Coherent states with the correct continuum limit are also constructed. The versatility of the model is then used to calculate, in a simple way, the generalized position-dependent scattering length for a particle colliding with a single static impurity in a periodic potential and the exact ground state of an interacting many-body problem in a one-dimensional ring. (paper)

  17. Excitons and Cooper pairs two composite bosons in many-body physics

    CERN Document Server

    Combescot, Monique

    2015-01-01

    This book bridges a gap between two major communities of Condensed Matter Physics, Semiconductors and Superconductors, that have thrived independently. Through an original perspective that their key particles, excitons and Cooper pairs, are composite bosons, the authors raise fundamental questions of current interest: how does the Pauli exclusion principle wield its power on the fermionic components of bosonic particles at a microscopic level and how this affects the macroscopic physics? What can we learn from Wannier and Frenkel excitons and from Cooper pairs that helps us understand "bosonic condensation" of composite bosons and its difference from Bose-Einstein condensation of elementary bosons? The authors start from solid mathematical and physical foundation to derive excitons and Cooper pairs. They further introduce Shiva diagrams as a graphic support to grasp the many-body physics induced by fermion exchange - a novel mechanism not visualized by standard Feynman diagrams. Advanced undergraduate or grad...

  18. Replica exchange molecular dynamics optimization of tensor network states for quantum many-body systems.

    Science.gov (United States)

    Liu, Wenyuan; Wang, Chao; Li, Yanbin; Lao, Yuyang; Han, Yongjian; Guo, Guang-Can; Zhao, Yong-Hua; He, Lixin

    2015-03-01

    Tensor network states (TNS) methods combined with the Monte Carlo (MC) technique have been proven a powerful algorithm for simulating quantum many-body systems. However, because the ground state energy is a highly non-linear function of the tensors, it is easy to get stuck in local minima when optimizing the TNS of the simulated physical systems. To overcome this difficulty, we introduce a replica-exchange molecular dynamics optimization algorithm to obtain the TNS ground state, based on the MC sampling technique, by mapping the energy function of the TNS to that of a classical mechanical system. The method is expected to effectively avoid local minima. We make benchmark tests on a 1D Hubbard model based on matrix product states (MPS) and a Heisenberg J1-J2 model on square lattice based on string bond states (SBS). The results show that the optimization method is robust and efficient compared to the existing results.

  19. Screened test-charge - electron interaction including many-body effects in two and three dimensions

    Science.gov (United States)

    Gold, A.; Ghazali, A.

    1997-05-01

    Bound states of a negatively charged test particle and an electron are studied by incorporating many-body effects (exchange and correlation) in the screening function of an interacting electron gas via the local-field correction. Using a variational method and a matrix-diagonalization method we determine the energies and the wave functions of the ground state and the excited states as functions of the electron density for three-dimensional and two-dimensional systems. For high electron density no bound states are found. Below a critical density the number and the energy of the bound states increase with decreasing electron density. We also present results for bound-state energies of a positively charged test particle with an electron, and compare them with results obtained within the random-phase approximation where the local-field correction is ignored.

  20. Designing exotic many-body states of atomic spin and motion in photonic crystals

    Science.gov (United States)

    Manzoni, Marco T.; Mathey, Ludwig; Chang, Darrick E.

    2017-03-01

    Cold atoms coupled to photonic crystals constitute an exciting platform for exploring quantum many-body physics. For example, such systems offer the potential to realize strong photon-mediated forces between atoms, which depend on the atomic internal (spin) states, and where both the motional and spin degrees of freedom can exhibit long coherence times. An intriguing question then is whether exotic phases could arise, wherein crystalline or other spatial patterns and spin correlations are fundamentally tied together, an effect that is atypical in condensed matter systems. Here, we analyse one realistic model Hamiltonian in detail. We show that this previously unexplored system exhibits a rich phase diagram of emergent orders, including spatially dimerized spin-entangled pairs, a fluid of composite particles comprised of joint spin-phonon excitations, phonon-induced Néel ordering, and a fractional magnetization plateau associated with trimer formation.

  1. New perspectives in the ultrafast spectroscopy of many-body excitations in correlated materials

    Science.gov (United States)

    Giannetti, C.

    2016-03-01

    Ultrafast spectroscopies constitute a fundamental tool to investigate the dynamics of non-equilibrium many-body states in correlated materials. Two-pulses (pump-probe) experiments have shed new light on the interplay between high-energy electronic excitations and the emerging low-energy properties, such as superconductivity and charge order, in many interesting materials. Here we will review some recent results on copper oxides and we will propose the use of high-resolution multi-dimensional techniques to investigate the decoherence processes of optical excitations in these systems. This novel piece of information is expected to open a new route toward the understanding of the fundamental interactions that lead to the exotic electronic and magnetic properties of correlated materials.

  2. Extension of many-body theory and approximate density functionals to fractional charges and fractional spins.

    Science.gov (United States)

    Yang, Weitao; Mori-Sánchez, Paula; Cohen, Aron J

    2013-09-14

    The exact conditions for density functionals and density matrix functionals in terms of fractional charges and fractional spins are known, and their violation in commonly used functionals has been shown to be the root of many major failures in practical applications. However, approximate functionals are designed for physical systems with integer charges and spins, not in terms of the fractional variables. Here we develop a general framework for extending approximate density functionals and many-electron theory to fractional-charge and fractional-spin systems. Our development allows for the fractional extension of any approximate theory that is a functional of G(0), the one-electron Green's function of the non-interacting reference system. The extension to fractional charge and fractional spin systems is based on the ensemble average of the basic variable, G(0). We demonstrate the fractional extension for the following theories: (1) any explicit functional of the one-electron density, such as the local density approximation and generalized gradient approximations; (2) any explicit functional of the one-electron density matrix of the non-interacting reference system, such as the exact exchange functional (or Hartree-Fock theory) and hybrid functionals; (3) many-body perturbation theory; and (4) random-phase approximations. A general rule for such an extension has also been derived through scaling the orbitals and should be useful for functionals where the link to the Green's function is not obvious. The development thus enables the examination of approximate theories against known exact conditions on the fractional variables and the analysis of their failures in chemical and physical applications in terms of violations of exact conditions of the energy functionals. The present work should facilitate the calculation of chemical potentials and fundamental bandgaps with approximate functionals and many-electron theories through the energy derivatives with respect to the

  3. Floquet–Magnus theory and generic transient dynamics in periodically driven many-body quantum systems

    Energy Technology Data Exchange (ETDEWEB)

    Kuwahara, Tomotaka, E-mail: tomotaka.phys@gmail.com [Department of Physics, Graduate School of Science, University of Tokyo, Bunkyo-ku, Tokyo 113-0033 (Japan); WPI, Advanced Institute for Materials Research, Tohoku University, Sendai 980-8577 (Japan); Mori, Takashi [Department of Physics, Graduate School of Science, University of Tokyo, Bunkyo-ku, Tokyo 113-0033 (Japan); Saito, Keiji [Department of Physics, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama, 223-8522 (Japan)

    2016-04-15

    This work explores a fundamental dynamical structure for a wide range of many-body quantum systems under periodic driving. Generically, in the thermodynamic limit, such systems are known to heat up to infinite temperature states in the long-time limit irrespective of dynamical details, which kills all the specific properties of the system. In the present study, instead of considering infinitely long-time scale, we aim to provide a general framework to understand the long but finite time behavior, namely the transient dynamics. In our analysis, we focus on the Floquet–Magnus (FM) expansion that gives a formal expression of the effective Hamiltonian on the system. Although in general the full series expansion is not convergent in the thermodynamics limit, we give a clear relationship between the FM expansion and the transient dynamics. More precisely, we rigorously show that a truncated version of the FM expansion accurately describes the exact dynamics for a certain time-scale. Our theory reveals an experimental time-scale for which non-trivial dynamical phenomena can be reliably observed. We discuss several dynamical phenomena, such as the effect of small integrability breaking, efficient numerical simulation of periodically driven systems, dynamical localization and thermalization. Especially on thermalization, we discuss a generic scenario on the prethermalization phenomenon in periodically driven systems. -- Highlights: •A general framework to describe transient dynamics for periodically driven systems. •The theory is applicable to generic quantum many-body systems including long-range interacting systems. •Physical meaning of the truncation of the Floquet–Magnus expansion is rigorously established. •New mechanism of the prethermalization is proposed. •Revealing an experimental time-scale for which non-trivial dynamical phenomena can be reliably observed.

  4. Fidelity of the diagonal ensemble signals the many-body localization transition

    Science.gov (United States)

    Hu, Taotao; Xue, Kang; Li, Xiaodan; Zhang, Yan; Ren, Hang

    2016-11-01

    In this work, we use exact matrix diagonalization to explore the many-body localization (MBL) transition in a random-field Heisenberg chain. We demonstrate that the fidelity and fidelity susceptibility can be utilized to characterize the interaction-driven many-body localization transition in this closed spin system which is in agreement with previous analytical and numerical results [S. Garnerone, N. T. Jacobson, S. Haas, and P. Zanardi, Phys. Rev. Lett. 102, 057205 (2009), 10.1103/PhysRevLett.102.057205; P. Zanardi and N. Paunkovic, Phys. Rev. E 74, 031123 (2006), 10.1103/PhysRevE.74.031123]. In particular, instead of ground-state fidelity, we test the fidelity between two diagonal ensembles related by a small parameter perturbation δ h , it is special that here the parameter perturbation δ hi for each site are random variables like hi. It shows that fidelity of the diagonal ensemble develop a pronounced drop at the transition. We utilize fidelity to estimate the critical disorder strength hc for different system size, we get hc∈ [2.5,3.9] and get a power-law decay with an exponent of roughly -1.49 (2 ) for system size N , and can extrapolate hcinf of the infinite system is about 2.07 which all agree with a recent work by Huse and Pal, in which the MBL transition in the same model was predicted to be hc [2,4]. We also estimate the scaling of maximum of averaged fidelity susceptibility as a function of system size N , it shows a power law increase with an exponent of about 5.05(1).

  5. Editorial: Focus on Dynamics and Thermalization in Isolated Quantum Many-Body Systems

    Science.gov (United States)

    Cazalilla, M. A.; Rigol, M.

    2010-05-01

    The dynamics and thermalization of classical systems have been extensively studied in the past. However, the corresponding quantum phenomena remain, to a large extent, uncharted territory. Recent experiments with ultracold quantum gases have at last allowed exploration of the coherent dynamics of isolated quantum systems, as well as observation of non-equilibrium phenomena that challenge our current understanding of the dynamics of quantum many-body systems. These experiments have also posed many new questions. How can we control the dynamics to engineer new states of matter? Given that quantum dynamics is unitary, under which conditions can we expect observables of the system to reach equilibrium values that can be predicted by conventional statistical mechanics? And, how do the observables dynamically approach their statistical equilibrium values? Could the approach to equilibrium be hampered if the system is trapped in long-lived metastable states characterized, for example, by a certain distribution of topological defects? How does the dynamics depend on the way the system is perturbed, such as changing, as a function of time and at a given rate, a parameter across a quantum critical point? What if, conversely, after relaxing to a steady state, the observables cannot be described by the standard equilibrium ensembles of statistical mechanics? How would they depend on the initial conditions in addition to the other properties of the system, such as the existence of conserved quantities? The search for answers to questions like these is fundamental to a new research field that is only beginning to be explored, and to which researchers with different backgrounds, such as nuclear, atomic, and condensed-matter physics, as well as quantum optics, can make, and are making, important contributions. This body of knowledge has an immediate application to experiments in the field of ultracold atomic gases, but can also fundamentally change the way we approach and

  6. The dimensionality reduction at surfaces as a playground for many-body and correlation effects

    Science.gov (United States)

    Tejeda, A.; Michel, E. G.; Mascaraque, A.

    2013-03-01

    Low-dimensional systems have always deserved attention due to the peculiarity of their physics, which is different from or even at odds with three-dimensional expectations. This is precisely the case for many-body effects, as electron-electron correlation or electron-phonon coupling are behind many intriguing problems in condensed matter physics. These interesting phenomena at low dimensions can be studied in one of the paradigms of two dimensionality—the surface of crystals. The maturity of today's surface science techniques allows us to perform thorough experimental studies that can be complemented by the current strength of state-of-the-art calculations. Surfaces are thus a natural two-dimensional playground for studying correlation and many-body effects, which is precisely the object of this special section. This special section presents a collection of eight invited articles, giving an overview of the current status of selected systems, promising techniques and theoretical approaches for studying many-body effects at surfaces and low-dimensional systems. The first article by Hofmann investigates electron-phonon coupling in quasi-free-standing graphene by decoupling graphene from two different substrates with different intercalating materials. The following article by Kirschner deals with the study of NiO films by electron pair emission, a technique particularly well-adapted for studying high electron correlation. Bovensiepen investigates electron-phonon coupling via the femtosecond time- and angle-resolved photoemission spectroscopy technique. The next article by Malterre analyses the phase diagram of alkalis on Si(111):B and studies the role of many-body physics. Biermann proposes an extended Hubbard model for the series of C, Si, Sn and Pb adatoms on Si(111) and obtains the inter-electronic interaction parameters by first principles. Continuing with the theoretical studies, Bechstedt analyses the influence of on-site electron correlation in insulating

  7. Entropy production and wave packet dynamics in the Fock space of closed chaotic many-body systems

    CERN Document Server

    Flambaum, V V

    2001-01-01

    Highly excited many-particle states in quantum systems such as nuclei, atoms, quantum dots, spin systems, quantum computers etc., can be considered as ``chaotic'' superpositions of mean-field basis states (Slater determinants, products of spin or qubit states). This is due to a very high level density of many-body states that are easily mixed by a residual interaction between particles (quasi-particles). For such systems, we have derived simple analytical expressions for the time dependence of energy width of wave packets, as well as for the entropy, number of principal basis components and inverse participation ratio, and tested them in numerical experiments. It is shown that the energy width $\\Delta (t)$ increases linearly and very quickly saturates. The entropy of a system increases quadratically, $S(t) \\sim t^2$ at small times, and after, can grow linearly, $S(t) \\sim t$, before the saturation. Correspondingly, the number of principal components determined by the entropy, $N_{pc} \\sim exp{(S(t))}$, or by ...

  8. Comparison of electromagnetically induced transparency schemes in semiconductor quantum dot structures: Impact of many-body interactions

    DEFF Research Database (Denmark)

    Houmark-Nielsen, Jakob; Nielsen, Torben Roland; Mørk, Jesper;

    2009-01-01

    We investigate the impact of many-body interactions on group-velocity slowdown achieved via electromagnetically induced transparency in quantum dots using three different coupling-probe schemes (ladder, V, and Lambda, respectively). We find that for all schemes many-body interactions have...

  9. Stochastic many-body problems in ecology, evolution, neuroscience, and systems biology

    Science.gov (United States)

    Butler, Thomas C.

    Using the tools of many-body theory, I analyze problems in four different areas of biology dominated by strong fluctuations: The evolutionary history of the genetic code, spatiotemporal pattern formation in ecology, spatiotemporal pattern formation in neuroscience and the robustness of a model circadian rhythm circuit in systems biology. In the first two research chapters, I demonstrate that the genetic code is extremely optimal (in the sense that it manages the effects of point mutations or mistranslations efficiently), more than an order of magnitude beyond what was previously thought. I further show that the structure of the genetic code implies that early proteins were probably only loosely defined. Both the nature of early proteins and the extreme optimality of the genetic code are interpreted in light of recent theory [1] as evidence that the evolution of the genetic code was driven by evolutionary dynamics that were dominated by horizontal gene transfer. I then explore the optimality of a proposed precursor to the genetic code. The results show that the precursor code has only limited optimality, which is interpreted as evidence that the precursor emerged prior to translation, or else never existed. In the next part of the dissertation, I introduce a many-body formalism for reaction-diffusion systems described at the mesoscopic scale with master equations. I first apply this formalism to spatially-extended predator-prey ecosystems, resulting in the prediction that many-body correlations and fluctuations drive population cycles in time, called quasicycles. Most of these results were previously known, but were derived using the system size expansion [2, 3]. I next apply the analytical techniques developed in the study of quasi-cycles to a simple model of Turing patterns in a predator-prey ecosystem. This analysis shows that fluctuations drive the formation of a new kind of spatiotemporal pattern formation that I name "quasi-patterns." These quasi

  10. Dominance of many-body effects over the one-electron mechanism for band structure doping dependence in Nd{sub 2-x}Ce{sub x}CuO{sub 4}: the LDA+GTB approach

    Energy Technology Data Exchange (ETDEWEB)

    Korshunov, M M [L V Kirensky Institute of Physics, Siberian Branch of Russian Academy of Sciences, 660036 Krasnoyarsk (Russian Federation); Gavrichkov, V A [L V Kirensky Institute of Physics, Siberian Branch of Russian Academy of Sciences, 660036 Krasnoyarsk (Russian Federation); Ovchinnikov, S G [L V Kirensky Institute of Physics, Siberian Branch of Russian Academy of Sciences, 660036 Krasnoyarsk (Russian Federation); Nekrasov, I A [Institute of Electrophysics, Russian Academy of Sciences-Ural Division, 620016 Yekaterinburg, Amundsena 106 (Russian Federation); Kokorina, E E [Institute of Electrophysics, Russian Academy of Sciences-Ural Division, 620016 Yekaterinburg, Amundsena 106 (Russian Federation); Pchelkina, Z V [Institute of Metal Physics, Russian Academy of Sciences-Ural Division, 620041 Yekaterinburg, GSP-170 (Russian Federation)

    2007-12-05

    In the present work we report band structure calculations for the high-temperature superconductor Nd{sub 2-x}Ce{sub x}CuO{sub 4} in the regime of strong electronic correlations within an LDA+GTB method, which combines the local density approximation (LDA) and the generalized tight-binding method (GTB). The two mechanisms of band structure doping dependence were taken into account. Namely, the one-electron mechanism provided by the doping dependence of the crystal structure, and the many-body mechanism provided by the strong renormalization of the fermionic quasiparticles due to the large on-site Coulomb repulsion. We have shown that, in the antiferromagnetic and in the strongly correlated paramagnetic phases of the underdoped cuprates, the main contribution to the doping evolution of the band structure and Fermi surface comes from the many-body mechanism.

  11. Rahman Prize Talk: Pushing the frontier in the simulation of correlated quantum many body systems

    Science.gov (United States)

    Troyer, Matthias

    Amazing progress in the simulation of correlated quantum many body systems has been achieved in the past two decades by combining significant advances in new algorithms with efficient implementations on ever faster supercomputers. This has enabled the accurate simulation of an increasing number of problems and helped settle many open questions. I will review a selection of results that my collaborators and I have worked on, from quantum phase transitions in quantum magnets, over supersolidity of bosons in lattice models and Helium-4 to recent simulations of correlated fermions and quantum gases. I will then provide an outlook to the future and discuss how in the short term analog quantum simulators can help tackle problems for which no efficient simulation algorithms exist and how in the longer term quantum computers can be used to solve many of the still open questions in the field. I will finally connect to the topic of the remainder of this symposium by touching on how the design of new topological materials will help in the construction of these quantum computers.

  12. Experimental quantum simulations of many-body physics with trapped ions.

    Science.gov (United States)

    Schneider, Ch; Porras, Diego; Schaetz, Tobias

    2012-02-01

    Direct experimental access to some of the most intriguing quantum phenomena is not granted due to the lack of precise control of the relevant parameters in their naturally intricate environment. Their simulation on conventional computers is impossible, since quantum behaviour arising with superposition states or entanglement is not efficiently translatable into the classical language. However, one could gain deeper insight into complex quantum dynamics by experimentally simulating the quantum behaviour of interest in another quantum system, where the relevant parameters and interactions can be controlled and robust effects detected sufficiently well. Systems of trapped ions provide unique control of both the internal (electronic) and external (motional) degrees of freedom. The mutual Coulomb interaction between the ions allows for large interaction strengths at comparatively large mutual ion distances enabling individual control and readout. Systems of trapped ions therefore exhibit a prominent system in several physical disciplines, for example, quantum information processing or metrology. Here, we will give an overview of different trapping techniques of ions as well as implementations for coherent manipulation of their quantum states and discuss the related theoretical basics. We then report on the experimental and theoretical progress in simulating quantum many-body physics with trapped ions and present current approaches for scaling up to more ions and more-dimensional systems.

  13. Classical and quantum many-body effects on the critical properties and thermodynamic regularities of silicon

    Science.gov (United States)

    Desgranges, C.; Anderson, P. W.; Delhommelle, J.

    2017-02-01

    Using molecular simulation, we determine the critical properties of Si as well as the loci for several remarkable thermodynamic contours spanning the supercritical region of the phase diagram. We consider a classical three-body potential as well as a quantum (tight-binding) many-body model, and determine the loci for the ideality contours, including the Zeno line and the H line of ideal enthalpy. The two strategies (classical or quantum) lead to strongly asymmetric binodals and to critical properties in good agreement with each other. The Zeno and H lines are found to remain linear over a wide temperature interval, despite the changes in electronic structure undergone by the fluid along these contours. We also show that the classical and quantum model yield markedly different results for the parameters defining the H line, the exponents for the power-laws underlying the line of minima for the isothermal enthalpy and for the density required to achieve ideal behavior, most notably for the enthalpy.

  14. Many-body Expanded Analytical Potential Energy Function for Ground State PuOH Molecule

    Institute of Scientific and Technical Information of China (English)

    LI Yue-Xun; GAO Tao; ZHU Zheng-He

    2006-01-01

    Using the density functional method B3LYP with relativistic effective core potential (RECP) for Pu atom, the low-lying excited states (4∑+, 6∑+, 8∑+) for three structures of PuOH molecule were optimized. The results show that the ground state is X6∑+of the linear Pu-O-H (C∞v), its corresponding equilibrium geometry and dissociation energy are RPu-O=0.20595 nm, RO-H=0.09581 nm and -8.68 eV, respectively. At the same time, two other metastable structures [PuOH (Cs) and H-Pu-O (C∞v)] were found. The analytical potential energy function has also been derived for whole range using the many-body expansion method. This potential energy function represents the considerable topographical features of PuOH molecule in detail, which is adequately accurate in the whole potential surface and can be used for the molecular reaction dynamics research.

  15. Many-body topological invariants in fermionic symmetry protected topological phases

    CERN Document Server

    Shiozaki, Ken; Ryu, Shinsei

    2016-01-01

    We propose the definitions of many-body topological invariants to detect symmetry-protected topological phases protected by point group symmetry, using partial point group transformations on a given short-range entangled quantum ground state. Partial point group transformations $g_D$ are defined by point group transformations restricted to a spatial subregion $D$, which is closed under the point group transformations and sufficiently larger than the bulk correlation length $\\xi$. By analytical and numerical calculations,we find that the ground state expectation value of the partial point group transformations behaves generically as $\\langle GS | g_D | GS \\rangle \\sim \\exp \\Big[ i \\theta+ \\gamma - \\alpha \\frac{{\\rm Area}(\\partial D)}{\\xi^{d-1}} \\Big]$. Here, ${\\rm Area}(\\partial D)$ is the area of the boundary of the subregion $D$, and $\\alpha$ is a dimensionless constant. The complex phase of the expectation value $\\theta$ is quantized and serves as the topological invariant, and $\\gamma$ is a scale-independe...

  16. Spectrum of Quantum Transfer Matrices via Classical Many-Body Systems

    CERN Document Server

    Gorsky, A; Zotov, A

    2014-01-01

    In this paper we clarify the relationship between inhomogeneous quantum spin chains and classical integrable many-body systems. It provides an alternative (to the nested Bethe ansatz) method for computation of spectra of the spin chains. Namely, the spectrum of the quantum transfer matrix for the inhomogeneous ${\\mathfrak g}{\\mathfrak l}_n$-invariant XXX spin chain on $N$ sites with twisted boundary conditions can be found in terms of velocities of particles in the rational $N$-body Ruijsenaars-Schneider model. The possible values of the velocities are to be found from intersection points of two Lagrangian submanifolds in the phase space of the classical model. One of them is the Lagrangian hyperplane corresponding to fixed coordinates of all $N$ particles and the other one is an $N$-dimensional Lagrangian submanifold obtained by fixing levels of $N$ classical Hamiltonians in involution. The latter are determined by eigenvalues of the twist matrix. To support this picture, we give a direct proof that the eige...

  17. Exploring the few- to many-body crossover using cold atoms in one dimension

    Directory of Open Access Journals (Sweden)

    Zinner Nikolaj Thomas

    2016-01-01

    Full Text Available Cold atomic gases have provided us with a great number of opportunities for studying various physical systems under controlled conditions that are seldom offered in other fields. We are thus at the point where one can truly do quantum simulation of models that are relevant for instance in condensed-matter or high-energy physics, i.e. we are on the verge of a ’cool’ quantum simulator as envisioned by Feynman. One of the avenues under exploration is the physics of one-dimensional systems. Until recently this was mostly in the many-body limit but now experiments can be performed with controllable particle numbers all the way down to the few-body regime. After a brief introduction to some of the relevant experiments, I will review recent theoretical work on one-dimensional quantum systems containing bosons, fermions, or mixtures of the two, with a particular emphasis on the case where the particles are held by an external trap.

  18. HOOMD-blue, general-purpose many-body dynamics on the GPU

    Science.gov (United States)

    Anderson, Joshua; Keys, Aaron; Phillips, Carolyn; Dac Nguyen, Trung; Glotzer, Sharon

    2010-03-01

    We present HOOMD-blue, a new, open source code for performing molecular dynamics and related many-body dynamics simulations on graphics processing units (GPUs). All calculations are fully implemented on the GPU, enabling large performance speedups over traditional CPUs. On typical benchmarks, HOOMD-blue is about 60 times faster on a current generation GPU compared to running on a single CPU core. Next generation chips are due for release in early 2010 and are expected to nearly double performance. Efficient execution is achieved without any lack of generality and thus a wide variety of capabilities are present in the code, including standard bond, pair, angle, dihedral and improper potentials, along with the common NPT, NVE, NVT, and Brownian dynamics integration routines. The code is object-oriented, well documented, and easy to modify. We are constantly adding new features and looking for new developers to contribute to this fast maturing, open-source code [1]. In this talk, we present an overview of HOOMD-blue and give examples of its current and planned capabilities and speed over traditional CPU-based codes. [1] Find HOOMD-blue online at: http://codeblue.umich.edu/hoomd-blue/

  19. Regularities in Many-body Systems Interacting by a Two-body Random Ensemble

    CERN Document Server

    Zhao, Y M; Yoshinaga, N

    2003-01-01

    The even-even nuclei always have zero ground state angular momenta $I$ and positive parities $\\pi$. This feature was believed to be just a consequence of the attractive short-range interactions between nucleons. However, in the presence of two-body random interactions, the predominance of $I^{\\pi}=0^+$ ground states (0 g.s.) was found to be robust both for bosons and for an even number of fermions. For simple systems, such as $d$ bosons, $sp$ bosons, $sd$ bosons, and a few fermions in single-$j$ shells for small $j$, there are a few approaches to predict and/or explain the distribution of angular momentum $I$ ground state probabilities. An empirical recipe to predict the $I$ g.s. probabilities is available for general cases, but a more fundamental understanding of the robustness of 0 g.s. dominance is still out of reach. Other interesting results are also reviewed concerning other robust phenomena of many-body systems in the presence of random interactions, such as odd-even staggering of binding energies, gen...

  20. Many-body aspects of positron annihilation in the electron gas

    Science.gov (United States)

    Apaja, V.; Denk, S.; Krotscheck, E.

    2003-11-01

    We investigate positron annihilation in the electron gas as a case study for many-body theory, in particular, the Fermi-hypernetted-chain Euler-Lagrange (FHNC-EL) method. We examine several approximation schemes and show that one has to go up to the most sophisticated implementation of the theory available at the moment in order to get annihilation rates that agree reasonably well with experimental data. Even though there is basically just one number we look at, namely, the electron-positron pair-distribution function at zero distance, it is exactly this number that dictates how the full pair distribution behaves: in most cases, it falls off monotonously towards unity as the distance increases. Cases where the electron-positron pair distribution exhibits a dip are precursors to the formation of bound electron-positron pairs. The formation of electron-positron pairs is indicated by a divergence of the FHNC-EL equations; from this we can estimate the density regime where positrons must be localized. This occurs in our calculations in the range 9.4⩽rs⩽10, where rs is the dimensionless density parameter of the electron liquid.

  1. Energy as a Detector of Nonlocality of Many-Body Spin Systems

    Directory of Open Access Journals (Sweden)

    J. Tura

    2017-04-01

    Full Text Available We present a method to show that low-energy states of quantum many-body interacting systems in one spatial dimension are nonlocal. We assign a Bell inequality to the Hamiltonian of the system in a natural way and we efficiently find its classical bound using dynamic programing. The Bell inequality is such that its quantum value for a given state, and for appropriate observables, corresponds to the energy of the state. Thus, the presence of nonlocal correlations can be certified for states of low enough energy. The method can also be used to optimize certain Bell inequalities: in the translationally invariant (TI case, we provide an exponentially faster computation of the classical bound and analytically closed expressions of the quantum value for appropriate observables and Hamiltonians. The power and generality of our method is illustrated through four representative examples: a tight TI inequality for eight parties, a quasi-TI uniparametric inequality for any even number of parties, ground states of spin-glass systems, and a nonintegrable interacting XXZ-like Hamiltonian. Our work opens the possibility for the use of low-energy states of commonly studied Hamiltonians as multipartite resources for quantum information protocols that require nonlocality.

  2. The Role of Many-Body Dispersion Interactions in Molecular Crystal Polymorphism

    Science.gov (United States)

    Leiserowitz, Leslie; Marom, Noa; Distasio, Robert A., Jr.; Atalla, Viktor; Levchenko, Sergey; Kapishnikov, Sergey; Chelikowsky, James R.; Tkatchenko, Alexandre

    2012-02-01

    Molecular crystals often have several polymorphs that are close in energy (few meV per molecule), but possess very different physical and chemical properties. Treating polymorphism from first principles has been a long standing problem because conventional density-functional theory (DFT) lacks a proper description of long-range dispersion interactions that govern the structure and energetics of molecular crystals. Here we assess the effect of the many-body dispersion (MBD) energy on the structure and relative energies of the polymorphs of benchmark molecular crystals: glycine, alanine, and para-diiodobenzene. This is accomplished by using the recently developed first-principles DFT+MBD method [A. Tkatchenko, R.A. DiStasio Jr., R. Car, M. Scheffler, submitted], based on the earlier Tkatchenko-Scheffler (TS) dispersion correction [PRL 102, 073005 (2009)]. We show that the non-additive MBD energy plays a crucial role in making qualitatively and quantitatively accurate predictions for the structure and relative energies of polymorphs.

  3. Dynamics of isolated quantum systems: many-body localization and thermalization

    Science.gov (United States)

    Torres-Herrera, E. Jonathan; Tavora, Marco; Santos, Lea F.

    2016-05-01

    We show that the transition to a many-body localized phase and the onset of thermalization can be inferred from the analysis of the dynamics of isolated quantum systems taken out of equilibrium abruptly. The systems considered are described by one-dimensional spin-1/2 models with static random magnetic fields and by power-law band random matrices. We find that the short-time decay of the survival probability of the initial state is faster than exponential for sufficiently strong perturbations. This initial evolution does not depend on whether the system is integrable or chaotic, disordered or clean. At long-times, the dynamics necessarily slows down and shows a power-law behavior. The value of the power-law exponent indicates whether the system will reach thermal equilibrium or not. We present how the properties of the spectrum, structure of the initial state, and number of particles that interact simultaneously affect the value of the power-law exponent. We also compare the results for the survival probability with those for few-body observables. EJTH aknowledges financial support from PRODEP-SEP and VIEP-BUAP, Mexico.

  4. Ab initio many-body calculations of nucleon-nucleus scattering

    Science.gov (United States)

    Quaglioni, Sofia; Navrátil, Petr

    2009-04-01

    We develop a new ab initio many-body approach capable of describing simultaneously both bound and scattering states in light nuclei, by combining the resonating-group method with the use of realistic interactions, and a microscopic and consistent description of the nucleon clusters. This approach preserves translational symmetry and the Pauli principle. We outline technical details and present phase-shift results for neutron scattering on H3, He4, and Be10 and proton scattering on He3,4, using realistic nucleon-nucleon (NN) potentials. Our A=4 scattering results are compared to earlier ab initio calculations. We find that the CD-Bonn NN potential in particular provides an excellent description of nucleon-He4S-wave phase shifts. In contrast, the experimental nucleon-He4P-wave phase shifts are not well reproduced by any NN potential we use. We demonstrate that a proper treatment of the coupling to the n-Be10 continuum is successful in explaining the parity-inverted ground state in Be11.

  5. Ab initio many-body calculations of nucleon-nucleus scattering

    CERN Document Server

    Quaglioni, Sofia

    2009-01-01

    We develop a new ab initio many-body approach capable of describing simultaneously both bound and scattering states in light nuclei, by combining the resonating-group method with the use of realistic interactions, and a microscopic and consistent description of the nucleon clusters. This approach preserves translational symmetry and Pauli principle. We outline technical details and present phase shift results for neutron scattering on 3H, 4He and 10Be and proton scattering on 3He and 4He, using realistic nucleon-nucleon (NN) potentials. Our A=4 scattering results are compared to earlier ab initio calculations. We find that the CD-Bonn NN potential in particular provides an excellent description of nucleon-4He S-wave phase shifts. On the contrary, the experimental nucleon-4He P-wave phase shifts are not well reproduced by any NN potential we use. We demonstrate that a proper treatment of the coupling to the n-10Be continuum is successful in explaining the parity-inverted ground state in 11Be.

  6. Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space

    Science.gov (United States)

    2015-01-01

    Simultaneously accurate and efficient prediction of molecular properties throughout chemical compound space is a critical ingredient toward rational compound design in chemical and pharmaceutical industries. Aiming toward this goal, we develop and apply a systematic hierarchy of efficient empirical methods to estimate atomization and total energies of molecules. These methods range from a simple sum over atoms, to addition of bond energies, to pairwise interatomic force fields, reaching to the more sophisticated machine learning approaches that are capable of describing collective interactions between many atoms or bonds. In the case of equilibrium molecular geometries, even simple pairwise force fields demonstrate prediction accuracy comparable to benchmark energies calculated using density functional theory with hybrid exchange-correlation functionals; however, accounting for the collective many-body interactions proves to be essential for approaching the “holy grail” of chemical accuracy of 1 kcal/mol for both equilibrium and out-of-equilibrium geometries. This remarkable accuracy is achieved by a vectorized representation of molecules (so-called Bag of Bonds model) that exhibits strong nonlocality in chemical space. In addition, the same representation allows us to predict accurate electronic properties of molecules, such as their polarizability and molecular frontier orbital energies. PMID:26113956

  7. Local Convertibility and the Quantum Simulation of Edge States in Many-Body Systems

    Directory of Open Access Journals (Sweden)

    Fabio Franchini

    2014-11-01

    Full Text Available In some many-body systems, certain ground-state entanglement (Rényi entropies increase even as the correlation length decreases. This entanglement nonmonotonicity is a potential indicator of nonclassicality. In this work, we demonstrate that such a phenomenon, known as lack of local convertibility, is due to the edge-state (deconstruction occurring in the system. To this end, we employ the example of the Ising chain, displaying an order-disorder quantum phase transition. Employing both analytical and numerical methods, we compute entanglement entropies for various system bipartitions (A|B and consider ground states with and without Majorana edge states. We find that the thermal ground states, enjoying the Hamiltonian symmetries, show lack of local convertibility if either A or B is smaller than, or of the order of, the correlation length. In contrast, the ordered (symmetry-breaking ground state is always locally convertible. The edge-state behavior explains all these results and could disclose a paradigm to understand local convertibility in other quantum phases of matter. The connection we establish between convertibility and nonlocal, quantum correlations provides a clear criterion of which features a universal quantum simulator should possess to outperform a classical machine.

  8. Manifestation of many-body interactions in the integer quantum Hall effect regime

    Science.gov (United States)

    Oswald, Josef; Römer, Rudolf A.

    2017-09-01

    We use the self-consistent Hartree-Fock approximation for numerically addressing the integer quantum Hall (IQH) regime in terms of many-body physics at higher Landau levels (LL). The results exhibit a strong tendency to avoid the simultaneous existence of partly filled spin-up and spin-down LLs. Partly filled LLs appear as a mixture of coexisting regions of full and empty LLs. We obtain edge stripes with approximately constant filling factor ν close to half-odd filling at the boundaries between the regions of full and empty LLs, which we explain in terms of the g -factor enhancement as a function of a locally varying ν across the compressible stripes. The many-particle interactions follow a behavior as it would result from applying Hund's rule for the occupation of the spin split LLs. The screening of the disorder and edge potential appears significantly reduced as compared to screening based on a Thomas-Fermi approximation. For addressing carrier transport, we use a nonequilibrium network model (NNM) that handles the lateral distribution of the experimentally injected nonequilibrium chemical potentials μ .

  9. Long-distance entanglement in many-body atomic and optical systems

    CERN Document Server

    Giampaolo, Salvatore M

    2009-01-01

    We discuss the phenomenon of long-distance entanglement in the ground state of quantum spin models, its use in high-fidelity and robust quantum communication, and its realization in many-body systems of ultracold atoms in optical lattices and in arrays of coupled optical cavities. We investigate different patterns of site-dependent interaction couplings, singling out two general settings: Patterns that allow for perfect long-distance entanglement (LDE) in the ground state of the system, namely such that the end-to-end entanglement remains finite in the thermodynamic limit, and patterns of quasi long-distance entanglement (QLDE) in the ground state of the system, namely, such such that the end-to-end entanglement vanishes with a very slow power-law decay as the length of the spin chain is increased. We discuss physical realizations of these models in ensembles of ultracold bosonic atoms loaded in optical lattices. We show how, using either suitably engineered super-lattice structures or exploiting the presence...

  10. Dynamics of entanglement among the environment oscillators of a many-body system

    Science.gov (United States)

    de Paula, A. L.; Freitas, Dagoberto S.

    2016-06-01

    In this work, we extend the discussion that began in Ref. 16 [A. L. de Paula, Jr., J. G. G. de Oliveira, Jr., J. G. P. de Faria, D. S. Freitas and M. C. Nemes, Phys. Rev. A 89 (2014) 022303] to deal with the dynamics of the concurrence of a many-body system. In that previous paper, the discussion was focused on the residual entanglement between the partitions of the system. The purpose of the present contribution is to shed some light on the dynamical properties of entanglement among the environment oscillators. We consider a system consisting of a harmonic oscillator linearly coupled to N others and solve the corresponding dynamical problem analytically. We divide the environment into two arbitrary partitions and the entanglement dynamics between any of these partitions is quantified and it shows that in the case when excitations in each partition are equal, the concurrence reaches the value 1 and the two partitions of the environment are maximally entangled. For long times, the excitations of the main oscillator are completely transferred to environment and the environment oscillators are found entangled.

  11. Many-body localization phase in a spin-driven chiral multiferroic chain

    Science.gov (United States)

    Stagraczyński, S.; Chotorlishvili, L.; Schüler, M.; Mierzejewski, M.; Berakdar, J.

    2017-08-01

    Many-body localization (MBL) is an emergent phase in correlated quantum systems with promising applications, particularly in quantum information. Here, we unveil the existence and analyze this phase in a chiral multiferroic model system. Conventionally, MBL occurrence is traced via level statistics by implementing a standard finite-size scaling procedure. Here, we present an approach based on the full distribution of the ratio of adjacent energy spacings. We find a strong broadening of the histograms of counts of these level spacings directly at the transition point from MBL to the ergodic phase. The broadening signals reliably the transition point without relying on an averaging procedure. The fast convergence of the histograms even for relatively small systems allows monitoring the MBL dynamics with much less computational effort. Numerical results are presented for a chiral spin chain with a dynamical Dzyaloshinskii-Moriya interaction, an established model to describe the spin excitations in a single-phase spin-driven multiferroic system. The multiferroic MBL phase is uncovered and it is shown how to steer it via electric fields.

  12. A many-body dissipative particle dynamics study of forced water-oil displacement in capillary.

    Science.gov (United States)

    Chen, Chen; Zhuang, Lin; Li, Xuefeng; Dong, Jinfeng; Lu, Juntao

    2012-01-17

    The forced water-oil displacement in capillary is a model that has important applications such as the groundwater remediation and the oil recovery. Whereas it is difficult for experimental studies to observe the displacement process in a capillary at nanoscale, the computational simulation is a unique approach in this regard. In the present work, the many-body dissipative particle dynamics (MDPD) method is employed to simulate the process of water-oil displacement in capillary with external force applied by a piston. As the property of all interfaces involved in this system can be manipulated independently, the dynamic displacement process is studied systematically under various conditions of distinct wettability of water in capillary and miscibility between water and oil as well as of different external forces. By analyzing the dependence of the starting force on the properties of water/capillary and water/oil interfaces, we find that there exist two different modes of the water-oil displacement. In the case of stronger water-oil interaction, the water particles cannot displace those oil particles sticking to the capillary wall, leaving a low oil recovery efficiency. To minimize the residual oil content in capillary, enhancing the wettability of water and reducing the external force will be beneficial. This simulation study provides microscopic insights into the water-oil displacement process in capillary and guiding information for relevant applications.

  13. Fast and Accurate Electronic Excitations in Cyanines with the Many-Body Bethe-Salpeter Approach.

    Science.gov (United States)

    Boulanger, Paul; Jacquemin, Denis; Duchemin, Ivan; Blase, Xavier

    2014-03-11

    The accurate prediction of the optical signatures of cyanine derivatives remains an important challenge in theoretical chemistry. Indeed, up to now, only the most expensive quantum chemical methods (CAS-PT2, CC, DMC, etc.) yield consistent and accurate data, impeding the applications on real-life molecules. Here, we investigate the lowest lying singlet excitation energies of increasingly long cyanine dyes within the GW and Bethe-Salpeter Green's function many-body perturbation theory. Our results are in remarkable agreement with available coupled-cluster (exCC3) data, bringing these two single-reference perturbation techniques within a 0.05 eV maximum discrepancy. By comparison, available TD-DFT calculations with various semilocal, global, or range-separated hybrid functionals, overshoot the transition energies by a typical error of 0.3-0.6 eV. The obtained accuracy is achieved with a parameter-free formalism that offers similar accuracy for metallic or insulating, finite size or extended systems.

  14. Combining Few-Body Cluster Structures with Many-Body Mean-Field Methods

    Science.gov (United States)

    Hove, D.; Garrido, E.; Jensen, A. S.; Sarriguren, P.; Fynbo, H. O. U.; Fedorov, D. V.; Zinner, N. T.

    2017-03-01

    Nuclear cluster physics implicitly assumes a distinction between groups of degrees-of-freedom, that is the (frozen) intrinsic and (explicitly treated) relative cluster motion. We formulate a realistic and practical method to describe the coupled motion of these two sets of degrees-of-freedom. We derive a coupled set of differential equations for the system using the phenomenologically adjusted effective in-medium Skyrme type of nucleon-nucleon interaction. We select a two-nucleon plus core system where the mean-field approximation corresponding to the Skyrme interaction is used for the core. A hyperspherical adiabatic expansion of the Faddeev equations is used for the relative cluster motion. We shall specifically compare both the structure and the decay mechanism found from the traditional three-body calculations with the result using the new boundary condition provided by the full microscopic structure at small distance. The extended Hilbert space guaranties an improved wave function compared to both mean-field and three-body solutions. We shall investigate the structures and decay mechanism of ^{22}C (^{20}C+n+n). In conclusion, we have developed a method combining nuclear few- and many-body techniques without losing the descriptive power of each approximation at medium-to-large distances and small distances respectively. The coupled set of equations are solved self-consistently, and both structure and dynamic evolution are studied.

  15. Reduced-density-matrix spectrum and block entropy of permutationally invariant many-body systems.

    Science.gov (United States)

    Salerno, Mario; Popkov, Vladislav

    2010-07-01

    Spectral properties of the reduced density matrix (RDM) of permutational invariant quantum many-body systems are investigated. The RDM block diagonalization which accounts for all symmetries of the Hamiltonian is achieved. The analytical expression of the RDM spectrum is provided for arbitrary parameters and rigorously proved in the thermodynamical limit. The existence of several sum rules and recurrence relations among RDM eigenvalues is also demonstrated and the distribution function of RDM eigenvalues (including degeneracies) characterized. In particular, we prove that the distribution function approaches a two-dimensional Gaussian in the limit of large subsystem sizes n>1. As a physical application we discuss the von Neumann entropy (VNE) of a block of size n for a system of hard-core bosons on a complete graph, as a function of n and of the temperature T. The occurrence of a crossover of VNE from purely logarithmic behavior at T=0 to a purely linear behavior in n for T≥Tc, is demonstrated.

  16. GRAPE Project: A Decade of Special-Purpose Computers for Many-Body Simulations

    Science.gov (United States)

    Makino, J.; Koga, M.; Kawai, A.; Fukushige, T.

    In this paper, we briefly overview the past history and future prospect of the GRAPE project to develop and use special-purpose computers for astrophysical many-body simulations. First we show that the ``hardware efficiency'' of general-purpose computers has been going down exponentially, and will continue to do so for the foreseeable future. Then, we describe the approach of building special-purpose computers as an alternative. With general-purpose design, we can use only a small fraction of available transistors on a chip, since most of the transistors are wasted in the control logic and the datapath between arithmetic units and the storage. With a special-purpose design, one can use virtually all transistors to implement arithmetic units, since little control logic is necessary and the datapath is fixed. This difference results in a huge difference in the price-performance, as is observed in GRAPE series hardwares. Of course, special-purpose computing is not a silver bullet. It has its limitations. we discuss these issues and possible alternatives. We also briefly describe the past of GRAPE project, and the status of GRAPE-6, which will be completed by the year 2001. It will provide the peak speed exceeding 100 Tflops, for the development cost of less than 4 M dollars.

  17. Floquet-Magnus theory and generic transient dynamics in periodically driven many-body quantum systems

    Science.gov (United States)

    Kuwahara, Tomotaka; Mori, Takashi; Saito, Keiji

    2016-04-01

    This work explores a fundamental dynamical structure for a wide range of many-body quantum systems under periodic driving. Generically, in the thermodynamic limit, such systems are known to heat up to infinite temperature states in the long-time limit irrespective of dynamical details, which kills all the specific properties of the system. In the present study, instead of considering infinitely long-time scale, we aim to provide a general framework to understand the long but finite time behavior, namely the transient dynamics. In our analysis, we focus on the Floquet-Magnus (FM) expansion that gives a formal expression of the effective Hamiltonian on the system. Although in general the full series expansion is not convergent in the thermodynamics limit, we give a clear relationship between the FM expansion and the transient dynamics. More precisely, we rigorously show that a truncated version of the FM expansion accurately describes the exact dynamics for a certain time-scale. Our theory reveals an experimental time-scale for which non-trivial dynamical phenomena can be reliably observed. We discuss several dynamical phenomena, such as the effect of small integrability breaking, efficient numerical simulation of periodically driven systems, dynamical localization and thermalization. Especially on thermalization, we discuss a generic scenario on the prethermalization phenomenon in periodically driven systems.

  18. An exacting transition probability measurement - a direct test of atomic many-body theories

    CERN Document Server

    Dutta, T; Yum, D; Rebhi, R; Mukherjee, M

    2016-01-01

    A new protocol for measuring the branching fraction of hydrogenic atoms with only statistically limited uncertainty is proposed and demonstrated for the decay of the P$_{3/2}$ level of the barium ion, with precision below $0.5\\%$. Heavy hydrogenic atoms like the barium ion are test beds for fundamental physics such as atomic parity violation and they also hold the key to understanding nucleo-synthesis in stars. To draw definitive conclusion about possible physics beyond the standard model by measuring atomic parity violation in the barium ion it is necessary to measure the dipole transition probabilities of low-lying excited states with precision better than $1\\%$. Furthermore, enhancing our understanding of the $\\it{barium-puzzle}$ in barium stars requires branching fraction data for proper modelling of nucleo-synthesis. Our measurements are the first to provide a direct test of quantum many-body calculations on the barium ion with precision below one percent and more importantly with no known systematic unc...

  19. Electrostatically Embedded Many-Body Expansion for Neutral and Charged Metalloenzyme Model Systems.

    Science.gov (United States)

    Kurbanov, Elbek K; Leverentz, Hannah R; Truhlar, Donald G; Amin, Elizabeth A

    2012-01-10

    The electrostatically embedded many-body (EE-MB) method has proven accurate for calculating cohesive and conformational energies in clusters, and it has recently been extended to obtain bond dissociation energies for metal-ligand bonds in positively charged inorganic coordination complexes. In the present paper, we present four key guidelines that maximize the accuracy and efficiency of EE-MB calculations for metal centers. Then, following these guidelines, we show that the EE-MB method can also perform well for bond dissociation energies in a variety of neutral and negatively charged inorganic coordination systems representing metalloenzyme active sites, including a model of the catalytic site of the zinc-bearing anthrax toxin lethal factor, a popular target for drug development. In particular, we find that the electrostatically embedded three-body (EE-3B) method is able to reproduce conventionally calculated bond-breaking energies in a series of pentacoordinate and hexacoordinate zinc-containing systems with an average absolute error (averaged over 25 cases) of only 0.98 kcal/mol.

  20. Bandstructure meets many-body theory: the LDA+DMFT method

    Energy Technology Data Exchange (ETDEWEB)

    Held, K [Max-Planck Institut fuer Festkoerperforschung, D-70569 Stuttgart (Germany); Andersen, O K [Max-Planck Institut fuer Festkoerperforschung, D-70569 Stuttgart (Germany); Feldbacher, M [Max-Planck Institut fuer Festkoerperforschung, D-70569 Stuttgart (Germany); Yamasaki, A [Max-Planck Institut fuer Festkoerperforschung, D-70569 Stuttgart (Germany); Yang, Y-F [Max-Planck Institut fuer Festkoerperforschung, D-70569 Stuttgart (Germany)

    2008-02-13

    Ab initio calculation of the electronic properties of materials is a major challenge for solid-state theory. Whereas 40 years' experience has proven density-functional theory (DFT) in a suitable form, e.g. local approximation (LDA), to give a satisfactory description when electronic correlations are weak, materials with strongly correlated electrons, say d- or f-electrons, remain a challenge. Such materials often exhibit 'colossal' responses to small changes of external parameters such as pressure, temperature, and magnetic field, and are therefore most interesting for technical applications. Encouraged by the success of dynamical mean-field theory (DMFT) in dealing with model Hamiltonians for strongly correlated electron systems, physicists from the bandstructure and many-body communities have joined forces and developed a combined LDA+DMFT method for treating materials with strongly correlated electrons ab initio. As a function of increasing Coulomb correlations, this new approach yields a weakly correlated metal, a strongly correlated metal, or a Mott insulator. In this paper, we introduce the LDA+DMFT method by means of an example, LaMnO{sub 3}. Results for this material, including the 'colossal' magnetoresistance of doped manganites, are presented. We also discuss the advantages and disadvantages of the LDA+DMFT approach.

  1. Bandstructure meets many-body theory: the LDA+DMFT method.

    Science.gov (United States)

    Held, K; Andersen, O K; Feldbacher, M; Yamasaki, A; Yang, Y-F

    2008-02-13

    Ab initio calculation of the electronic properties of materials is a major challenge for solid-state theory. Whereas 40 years' experience has proven density-functional theory (DFT) in a suitable form, e.g. local approximation (LDA), to give a satisfactory description when electronic correlations are weak, materials with strongly correlated electrons, say d- or f-electrons, remain a challenge. Such materials often exhibit 'colossal' responses to small changes of external parameters such as pressure, temperature, and magnetic field, and are therefore most interesting for technical applications. Encouraged by the success of dynamical mean-field theory (DMFT) in dealing with model Hamiltonians for strongly correlated electron systems, physicists from the bandstructure and many-body communities have joined forces and developed a combined LDA+DMFT method for treating materials with strongly correlated electrons ab initio. As a function of increasing Coulomb correlations, this new approach yields a weakly correlated metal, a strongly correlated metal, or a Mott insulator. In this paper, we introduce the LDA+DMFT method by means of an example, LaMnO(3). Results for this material, including the 'colossal' magnetoresistance of doped manganites, are presented. We also discuss the advantages and disadvantages of the LDA+DMFT approach.

  2. Experimental demonstration of Rydberg dressing in a many-body system

    Science.gov (United States)

    Zeiher, Johannes; Schauss, Peter; Hild, Sebastian; Rubio-Abadal, Antonio; Choi, Jae-Yoon; van Bijnen, Rick; Pohl, Thomas; Bloch, Immanuel; Gross, Christian

    2016-05-01

    Rydberg atoms offer the possibility to study long range interacting systems of ultracold atoms due to their strong van der Waals interactions. Admixture of a Rydberg state to a ground state, known as Rydberg dressing, allows for increased experimental tunability of these interactions and promises to study novel phases of matter. Here we report on our results of the realization of Rydberg dressing in a many-body spin system. Starting from a two-dimensional spin-polarized Mott insulator of an ultracold gas of rubidium-87, we optically couple one spin component to a Rydberg p-state on a single photon ultra-violet transition at 297 nm. Using microwave Ramsey interferometry in the ground state manifold, we measure the spin-spin correlations emerging due to the admixture of long range interactions to the ground state. To show the predicted versatility of Rydberg dressing, we tune the range and anisotropy of the interaction. We furthermore discuss loss processes affecting our dressed ensembles and present initial indications of improved lifetimes in our system. Our results constitute an important step towards the realization of novel spin models with Rydberg dressed interactions.

  3. Molecular dynamics simulations with many-body potentials on multiple GPUs - the implementation, package and performance

    CERN Document Server

    Hou, Qing; Zhou, Yulu; Cui, Jiechao; Cui, Zhenguo; Wang, Jun

    2013-01-01

    Molecular dynamics (MD) is an important research tool extensively applied in materials science. Running MD on a graphics processing unit (GPU) is an attractive new approach for accelerating MD simulations. Currently, GPU implementations of MD usually run in a one-host-process-one-GPU (OHPOG) scheme. This scheme may pose a limitation on the system size that an implementation can handle due to the small device memory relative to the host memory. In this paper, we present a one-host-process-multiple-GPU (OHPMG) implementation of MD with embedded-atom-model or semi-empirical tight-binding many-body potentials. Because more device memory is available in an OHPMG process, the system size that can be handled is increased to a few million or more atoms. In comparison with the CPU implementation, in which Newton's third law is applied to improve the computational efficiency, our OHPMG implementation has achieved a 28.9x~86.0x speedup in double precision, depending on the system size, the cut-off ranges and the number ...

  4. Many-body dissipative particle dynamics modeling of fluid flow in fine-grained nanoporous shales

    Science.gov (United States)

    Xia, Yidong; Goral, Jan; Huang, Hai; Miskovic, Ilija; Meakin, Paul; Deo, Milind

    2017-05-01

    A many-body dissipative particle dynamics model, namely, MDPD, is applied for simulation of pore-scale, multi-component, multi-phase fluid flows in fine-grained, nanoporous shales. Since this model is able to simultaneously capture the discrete features of fluid molecules in nanometer size pores and continuum fluid dynamics in larger pores, and is relatively easy to parameterize, it has been recognized as being particularly suitable for simulating complex fluid flow in multi-length-scale nanopore networks of shales. A remarkable feature of this work is the integration of a high-resolution FIB-SEM (focused ion beam scanning electron microscopy) digital imaging technique to the MDPD model for providing 3D voxel data that contain the invaluable geometrical and compositional information of shale samples. This is the first time that FIB-SEM is seamlessly linked to a Lagrangian model like MDPD for fluid flow simulation, which offers a robust approach to bridging gaps between the molecular- and continuum-scales, since the relevant spatial and temporal scales are too big for molecular dynamics, and too small for computational fluid dynamics with known constitutive models. Simulations ranging from a number of benchmark problems to a forced two-fluid flow in a Woodford shale sample are presented. Results indicate that this model can be used to deliver reasonable simulations for multi-component, multi-phase fluid flows in arbitrarily complex pore networks in shales.

  5. Analysis of the structure factor of dense krypton gas: Bridge contributions and many-body effects

    Science.gov (United States)

    Aers, G. C.; Dharma-Wardana, M. W. C.

    1984-05-01

    The pair-correlation function g(r) of the Kr-type model fluid with only pair interactions was calculated using the Rosenfeld-Ashcroft modification of the hypernetted-chain (HNC) equation which includes bridge diagrams, and gave results in excellent agreement with Monte Carlo g(r) data. These bridge functions and the known pair potential were used to analyze the neutron-diffraction structure-factor data of Teitsma and Egelstaff, to determine the effective strength of the three-body potential as a function of the density assuming it to be of the Axilrod-Teller (AT) form. The strength of the effective three-body contribution s=ννtheor, where νtheor is the theoretical value, decreases for higher densities, suggesting that the many-body terms (beyond the Axilrod-Teller form) screen the AT interaction as the density increases. The results are very sensitive to the uncertainties in the structure factor S(k) for small k if parameter optimization is used to determine the effective pair potential. However, prediction of the compressibility using s=1 allows us to conclude that νtheor is consistent with the experimental data for low densities, to within the uncertainties in the presently available pair potentials and in the structure-factor data.

  6. Functional renormalization group approach to neutron matter

    Directory of Open Access Journals (Sweden)

    Matthias Drews

    2014-11-01

    Full Text Available The chiral nucleon-meson model, previously applied to systems with equal number of neutrons and protons, is extended to asymmetric nuclear matter. Fluctuations are included in the framework of the functional renormalization group. The equation of state for pure neutron matter is studied and compared to recent advanced many-body calculations. The chiral condensate in neutron matter is computed as a function of baryon density. It is found that, once fluctuations are incorporated, the chiral restoration transition for pure neutron matter is shifted to high densities, much beyond three times the density of normal nuclear matter.

  7. Role of many body shake-up in core-valence-valence electron emission from single wall carbon nanotubes.

    Science.gov (United States)

    Sindona, A; Pisarra, M; Maletta, S; Commisso, M; Riccardi, P; Bonanno, A; Barone, P; Falcone, G

    2011-10-01

    Auger core-valence-valence transitions from single wall Carbon nanotubes are studied using a tight-binding calculational scheme with nearest neighbor overlap, hopping interactions, and a double-zeta basis set. The resulting Hamiltonian approximates the unperturbed pi and sigma bands of the nanomaterials coupled with the free electron states outside the solid and the core-hole. As a first step, the Fermi's golden rule is applied to determine the so called one-electron spectrum of emitted electrons from different tubes, in which either the neutralizing or the ejected electrons, in the initial state, lie within nearest neighboring atomic sites to the core-hole. Many-body corrections are effectively modeled using a broadening function, which accounts for dynamic screening effects involving the initial and final states. Particular attention is paid to the asymmetric component of the broadening function, responsible for the shake-up of pi electrons. Finally, the Cini-Sawatzky distortion function is used to describe the final state effect of the hole-hole interaction. A quantitative estimation of the interplay of shake-up processes is proposed by adjusting the asymmetric parameters of the broadening function to reproduce measurements of Auger electrons ejected from bundles of single wall Carbon nanotubes.

  8. The coupled-cluster approach to quantum many-body problem in a three-Hilbert-space reinterpretation

    CERN Document Server

    Bishop, Raymond F

    2013-01-01

    The quantum many-body bound-state problem in its computationally successful coupled cluster method (CCM) representation is reconsidered. In conventional practice one factorizes the ground-state wave functions $|\\Psi\\rangle= e^S |\\Phi\\rangle$ which live in the "physical" Hilbert space ${\\cal H}^{(P)}$ using an elementary ansatz for $|\\Phi\\rangle$ plus a formal expansion of $S$ in an operator basis of multi-configurational creation operators. In our paper a reinterpretation of the method is proposed. Using parallels between the CCM and the so called quasi-Hermitian, alias three-Hilbert-space (THS), quantum mechanics, the CCM transition from the known microscopic Hamiltonian (denoted by usual symbol $H$), which is self-adjoint in ${\\cal H}^{(P)}$, to its effective lower-case isospectral avatar $\\hat{h}=e^{-S} H e^S$, is assigned a THS interpretation. In the opposite direction, a THS-prescribed, non-CCM, innovative reinstallation of Hermiticity is shown to be possible for the CCM effective Hamiltonian $\\hat{h}$, ...

  9. Strong-Field Many-Body Physics and the Giant Enhancement in the High-Harmonic Spectrum of Xenon

    CERN Document Server

    Pabst, Stefan

    2013-01-01

    We resolve an open question about the origin of the giant enhancement in the high-harmonic generation (HHG) spectrum of atomic xenon around 100 eV. By solving the many-body time-dependent Schr\\"odinger equation with all orbitals in the 4d, 5s, and 5p shells active, we demonstrate the enhancement results truly from collective many-body excitation induced by the returning photoelectron via two-body interchannel interactions. Without the many-body interactions, which promote a 4d electron into the 5p vacancy created by strong-field ionization, no collective excitation and no enhancement in the HHG spectrum exist.

  10. A theory for the morphology of Laplacian growth from statistics of equivalent many-body Hamiltonian systems

    Energy Technology Data Exchange (ETDEWEB)

    Blumenfeld, R.

    1994-07-01

    The evolution of two dimensional interfaces in a Laplacian field is discussed. By mapping the growing region conformally onto the unit disk, the problem is converted to the dynamics of a many-body system. This problem is shown to be Hamiltonian. An extension of the many body approach to a continuous density is discussed. The Hamiltonian structure allows introduction of surface effects as an external field. These results are used to formulate a first-principles statistical theory for the morphology of the interface using statistical mechanics for the many-body system.

  11. PREFACE: Many-body correlations from dilute to dense nuclear systems

    Science.gov (United States)

    Otsuka, Takaharu; Urban, Michael; Yamada, Taiichi

    2011-09-01

    The International EFES-IN2P3 conference on "Many body correlations from dilute to dense nuclear systems" was held at the Institut Henri Poincaré (IHP), Paris, France, from 15-18 February 2011, on the occasion of the retirement of our colleague Peter Schuck. Correlations play a decisive role in various many-body systems such as nuclear systems, condensed matter and quantum gases. Important examples include: pairing correlations (Cooper pairs) which give rise to nuclear superfluidity (analogous to superconductivity in condensed matter); particle-hole (RPA) correlations in the description of the ground state beyond mean-field theory; clusters; and α-particle correlations in certain nuclei. Also, the nucleons themselves can be viewed as clusters of three quarks. During the past few years, researchers have started to study how the character of these correlations changes with the variation of the density. For instance, the Cooper pairs in dense matter can transform into a Bose-Einstein condensate (BEC) of true bound states at low density (this is the BCS-BEC crossover studied in ultracold Fermi gases). Similar effects play a role in neutron matter at low density, e.g., in the "neutron skin" of exotic nuclei. The α-cluster correlation becomes particularly important at lower density, such as in the excited states of some nuclei (e.g., the α-condensate-like structure in the Hoyle state of 12C) or in the formation of compact stars. In addition to nuclear physics, topics from astrophysics (neutron stars), condensed matter, and quantum gases were discussed in 48 talks and 19 posters, allowing the almost 90 participants from different communities to exchange their ideas, experiences and methods. The conference dinner took place at the Musée d'Orsay, and all the participants enjoyed the very pleasant atmosphere. One session of the conference was dedicated to the celebration of Peter's retirement. We would like to take this opportunity to wish Peter all the best and we hope

  12. Long-distance entanglement in many-body atomic and optical systems

    Energy Technology Data Exchange (ETDEWEB)

    Giampaolo, Salvatore M; Illuminati, Fabrizio [Dipartimento di Matematica e Informatica, Universita degli Studi di Salerno, Via Ponte don Melillo, I-84084 Fisciano, SA (Italy)], E-mail: illuminati@sa.infn.it

    2010-02-15

    We discuss the phenomenon of long-distance entanglement (LDE) in the ground state of quantum spin models, its use in high-fidelity and robust quantum communication, and its realization in many-body systems of ultracold atoms in optical lattices and in arrays of coupled optical cavities. We investigate XX quantum spin models on one-dimensional lattices with open ends and different patterns of site-dependent interaction couplings, singling out two general settings: patterns that allow for perfect LDE in the ground state of the system, namely such that the end-to-end entanglement remains finite in the thermodynamic limit, and patterns of quasi-long-distance entanglement (QLDE) in the ground state of the system, namely such that the end-to-end entanglement vanishes with a very slow power-law decay as the length of the spin chain is increased. We discuss physical realizations of these models in ensembles of ultracold bosonic atoms loaded in optical lattices. We show how, using either suitably engineered super-lattice structures or exploiting the presence of edge impurities in lattices with single periodicity, it is possible to realize models endowed with nonvanishing LDE or QLDE. We then study how to realize models that optimize the robustness of QLDE at finite temperature and in the presence of imperfections using suitably engineered arrays of coupled optical cavities. For both cases the numerical estimates of the end-to-end entanglement in the actual physical systems are thoroughly compared with the analytical results obtained for the spin model systems. We finally introduce LDE-based schemes of long-distance quantum teleportation in linear arrays of coupled cavities, and show that they allow for high-fidelity and high success rates even at moderately high temperatures.

  13. Applications of many-body physics to relativistic heavy ion collisions

    Science.gov (United States)

    Fillion-Gourdeau, Francois

    In this dissertation, many-body physics techniques are used to study and improve ideas related to the description of heavy ion collisions at very high energy. The first part of the thesis concerns the production of tensor mesons in proton-proton (pp) collisions. An effective theory where the f2 meson couples to the energy-momentum tensor is proposed and a comparison of the inclusive cross-section computed in the collinear factorization, the k⊥-factorization and the color glass condensate is performed. A study of the phenomenology in pp collisions then shows a strong dependence on the parametrization of the unintegrated distribution function. The conclusion is that f2 meson production can be utilized to improve the understanding of the proton wave-function. In the second part, a similar investigation is performed by analysing the production cross-section of the eta' meson in pp and proton-nucleus (pA) collisions. The nucleus and proton are described by the CGC and the k⊥ -factorization respectively. A new technique for the computation of Wilson lines---color charge densities correlators in the McLerran-Venugopalan model is developped. The phenomenology shows that the cross-section in pA collisions is very sensitive to the value of the saturation scale, a crucial ingredient of the CGC picture. In the third part of the thesis, the collision term of the Boltzmann equation is derived from first principles at all orders and for any number of participating particles, starting from the full out-of-equilibrium quantum field theory and using the multiple scattering expansion. Finally, the emission of photons from a non-abelian strong classical field is investigated. A formalism based on Schwinger-Keldysh propagators relating the production rate of photons to the retarded solution of the Dirac equation in a background field is presented.

  14. Spectrum of quantum transfer matrices via classical many-body systems

    Energy Technology Data Exchange (ETDEWEB)

    Gorsky, A. [ITEP,Bolshaya Cheremushkinskaya str. 25, 117218, Moscow (Russian Federation); MIPT,Inststitutskii per. 9, 141700, Dolgoprudny, Moscow region (Russian Federation); Zabrodin, A. [ITEP,Bolshaya Cheremushkinskaya str. 25, 117218, Moscow (Russian Federation); MIPT,Inststitutskii per. 9, 141700, Dolgoprudny, Moscow region (Russian Federation); Institute of Biochemical Physics,Kosygina str. 4, 119991, Moscow (Russian Federation); National Research University Higher School of Economics,Myasnitskaya str. 20, 101000, Moscow (Russian Federation); Zotov, A. [ITEP,Bolshaya Cheremushkinskaya str. 25, 117218, Moscow (Russian Federation); MIPT,Inststitutskii per. 9, 141700, Dolgoprudny, Moscow region (Russian Federation); Steklov Mathematical Institute, RAS,Gubkina str. 8, 119991, Moscow (Russian Federation)

    2014-01-15

    In this paper we clarify the relationship between inhomogeneous quantum spin chains and classical integrable many-body systems. It provides an alternative (to the nested Bethe ansatz) method for computation of spectra of the spin chains. Namely, the spectrum of the quantum transfer matrix for the inhomogeneous gl{sub n}-invariant XXX spin chain on N sites with twisted boundary conditions can be found in terms of velocities of particles in the rational N-body Ruijsenaars-Schneider model. The possible values of the velocities are to be found from intersection points of two Lagrangian submanifolds in the phase space of the classical model. One of them is the Lagrangian hyperplane corresponding to fixed coordinates of all N particles and the other one is an N-dimensional Lagrangian submanifold obtained by fixing levels of N classical Hamiltonians in involution. The latter are determined by eigenvalues of the twist matrix. To support this picture, we give a direct proof that the eigenvalues of the Lax matrix for the classical Ruijsenaars-Schneider model, where velocities of particles are substituted by eigenvalues of the spin chain Hamiltonians, calculated through the Bethe equations, coincide with eigenvalues of the twist matrix, with certain multiplicities. We also prove a similar statement for the gl{sub n} Gaudin model with N marked points (on the quantum side) and the Calogero-Moser system with N particles (on the classical side). The realization of the results obtained in terms of branes and supersymmetric gauge theories is also discussed.

  15. Charge optimized many-body (COMB) potential for dynamical simulation of Ni-Al phases

    Science.gov (United States)

    Kumar, Aakash; Chernatynskiy, Aleksandr; Liang, Tao; Choudhary, Kamal; Noordhoek, Mark J.; Cheng, Yu-Ting; Phillpot, Simon R.; Sinnott, Susan B.

    2015-08-01

    An interatomic potential for the Ni-Al system is presented within the third-generation charge optimized many-body (COMB3) formalism. The potential has been optimized for Ni3Al, or the γ‧ phase in Ni-based superalloys. The formation energies predicted for other Ni-Al phases are in reasonable agreement with first-principles results. The potential further predicts good mechanical properties for Ni3Al, which includes the values of the complex stacking fault (CSF) and the anti-phase boundary (APB) energies for the (1 1 1) and (1 0 0) planes. It is also used to investigate dislocation propagation across the Ni3Al (1 1 0)-Ni (1 1 0) interface, and the results are consistent with simulation results reported in the literature. The potential is further used in combination with a recent COMB3 potential for Al2O3 to investigate the Ni3Al (1 1 1)-Al2O3 (0 0 01) interface, which has not been modeled previously at the classical atomistic level due to the lack of a reactive potential to describe both Ni3Al and Al2O3 as well as interactions between them. The calculated work of adhesion for this interface is predicted to be 1.85 J m-2, which is in agreement with available experimental data. The predicted interlayer distance is further consistent with the available first-principles results for Ni (1 1 1)-Al2O3 (0 0 0 1).

  16. The many-body level density; Densite de niveaux du probleme a n-corps

    Energy Technology Data Exchange (ETDEWEB)

    Roccia, J

    2007-09-15

    We investigate the many-body level density {rho}{sub MB} for fermion and boson gases. We establish its behavior as a function of the temperature and the number of particles. We deal with correction terms due to finite number of particles effects for {rho}{sub MB}: for fermions, it seems that it exists only one behavior. We propose a semiclassical expression of {rho}{sub MB} for two types of particles with an angular momentum. It is decomposed into a smooth part coming from the saddle point method plus corrective terms due to the expansion of the number of partitions for two types of particles and an oscillating part coming from the fluctuations of the single-particle level density. Our model is validated by a numerical study. For the case of the atomic nucleus, the oscillating part of {rho}{sub MB} is controlled by a temperature factor which depends on the chaotic or integrable nature of the system and on the fluctuation of the ground state energy. This leads to consider in more detail this last quantity. For an isolated system, we give the general expression of the mean value for fixed potentials. We treat the self-bound system case through the example of the three dimensional harmonic oscillator (3DHO). Furthermore we study the oscillating part of {rho}{sub MB} for bosons in the low temperature regime for billiards and for isotropic 3DHO. We note the oscillations disappear leading to a power law correction. In the case of the isotropic 3DHO, these corrections have the same order of magnitude as the smooth part. In the same way, for the high temperature regime we show the oscillating part of {rho}{sub MB} is exponentially negligible compared to the smooth part. (author)

  17. Differential Renormalization, the Action Principle and Renormalization Group Calculations

    OpenAIRE

    Smirnov, V. A.

    1994-01-01

    General prescriptions of differential renormalization are presented. It is shown that renormalization group functions are straightforwardly expressed through some constants that naturally arise within this approach. The status of the action principle in the framework of differential renormalization is discussed.

  18. Dynamics and applicability of the similarity renormalization group

    Energy Technology Data Exchange (ETDEWEB)

    Launey, K D; Dytrych, T; Draayer, J P [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, LA 70803 (United States); Popa, G, E-mail: kristina@baton.phys.lsu.edu [Department of Physics and Astronomy, Ohio University, Zanesville, OH 43701 (United States)

    2012-01-13

    The similarity renormalization group (SRG) concept (or flow equations methodology) is studied with a view toward the renormalization of nucleon-nucleon interactions for ab initio shell-model calculations. For a general flow, we give quantitative measures, in the framework of spectral distribution theory, for the strength of the SRG-induced higher order (many-body) terms of an evolved interaction. Specifically, we show that there is a hierarchy among the terms, with those of the lowest particle rank being the most important. This feature is crucial for maintaining the unitarity of SRG transformations and key to the method's applicability. (paper)

  19. From infinite to two dimensions through the functional renormalization group.

    Science.gov (United States)

    Taranto, C; Andergassen, S; Bauer, J; Held, K; Katanin, A; Metzner, W; Rohringer, G; Toschi, A

    2014-05-16

    We present a novel scheme for an unbiased, nonperturbative treatment of strongly correlated fermions. The proposed approach combines two of the most successful many-body methods, the dynamical mean field theory and the functional renormalization group. Physically, this allows for a systematic inclusion of nonlocal correlations via the functional renormalization group flow equations, after the local correlations are taken into account nonperturbatively by the dynamical mean field theory. To demonstrate the feasibility of the approach, we present numerical results for the two-dimensional Hubbard model at half filling.

  20. Entanglement Renormalization and Wavelets.

    Science.gov (United States)

    Evenbly, Glen; White, Steven R

    2016-04-08

    We establish a precise connection between discrete wavelet transforms and entanglement renormalization, a real-space renormalization group transformation for quantum systems on the lattice, in the context of free particle systems. Specifically, we employ Daubechies wavelets to build approximations to the ground state of the critical Ising model, then demonstrate that these states correspond to instances of the multiscale entanglement renormalization ansatz (MERA), producing the first known analytic MERA for critical systems.

  1. Renormalization: an advanced overview

    CERN Document Server

    Gurau, Razvan; Sfondrini, Alessandro

    2014-01-01

    We present several approaches to renormalization in QFT: the multi-scale analysis in perturbative renormalization, the functional methods \\`a la Wetterich equation, and the loop-vertex expansion in non-perturbative renormalization. While each of these is quite well-established, they go beyond standard QFT textbook material, and may be little-known to specialists of each other approach. This review is aimed at bridging this gap.

  2. exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory

    Science.gov (United States)

    Gulans, Andris; Kontur, Stefan; Meisenbichler, Christian; Nabok, Dmitrii; Pavone, Pasquale; Rigamonti, Santiago; Sagmeister, Stephan; Werner, Ute; Draxl, Claudia

    2014-09-01

    Linearized augmented planewave methods are known as the most precise numerical schemes for solving the Kohn-Sham equations of density-functional theory (DFT). In this review, we describe how this method is realized in the all-electron full-potential computer package, exciting. We emphasize the variety of different related basis sets, subsumed as (linearized) augmented planewave plus local orbital methods, discussing their pros and cons and we show that extremely high accuracy (microhartrees) can be achieved if the basis is chosen carefully. As the name of the code suggests, exciting is not restricted to ground-state calculations, but has a major focus on excited-state properties. It includes time-dependent DFT in the linear-response regime with various static and dynamical exchange-correlation kernels. These are preferably used to compute optical and electron-loss spectra for metals, molecules and semiconductors with weak electron-hole interactions. exciting makes use of many-body perturbation theory for charged and neutral excitations. To obtain the quasi-particle band structure, the GW approach is implemented in the single-shot approximation, known as G0W0. Optical absorption spectra for valence and core excitations are handled by the solution of the Bethe-Salpeter equation, which allows for the description of strongly bound excitons. Besides these aspects concerning methodology, we demonstrate the broad range of possible applications by prototypical examples, comprising elastic properties, phonons, thermal-expansion coefficients, dielectric tensors and loss functions, magneto-optical Kerr effect, core-level spectra and more.

  3. Renormalization Scheme Dependence and the Renormalization Group Beta Function

    OpenAIRE

    Chishtie, F. A.; McKeon, D. G. C.

    2016-01-01

    The renormalization that relates a coupling "a" associated with a distinct renormalization group beta function in a given theory is considered. Dimensional regularization and mass independent renormalization schemes are used in this discussion. It is shown how the renormalization $a^*=a+x_2a^2$ is related to a change in the mass scale $\\mu$ that is induced by renormalization. It is argued that the infrared fixed point is to be a determined in a renormalization scheme in which the series expan...

  4. Direct observation of ultrafast many-body electron dynamics in a strongly-correlated ultracold Rydberg gas

    CERN Document Server

    Takei, Nobuyuki; Genes, Claudiu; Pupillo, Guido; Goto, Haruka; Koyasu, Kuniaki; Chiba, Hisashi; Weidemüller, Matthias; Ohmori, Kenji

    2015-01-01

    Many-body interactions govern a variety of important quantum phenomena ranging from superconductivity and magnetism in condensed matter to solvent effects in chemistry. Understanding those interactions beyond mean field is a holy grail of modern sciences. AMO physics with advanced laser technologies has recently emerged as a new platform to study quantum many-body systems. One of its latest developments is the study of long-range interactions among ultracold particles to reveal the effects of many-body correlations. Rydberg atoms distinguish themselves by their large dipole moments and tunability of dipolar interactions. Most of ultracold Rydberg experiments have been performed with narrow-band lasers in the Rydberg blockade regime. Here we demonstrate an ultracold Rydberg gas in a complementary regime, where electronic coherence is created using a broadband picosecond laser pulse, thus circumventing the Rydberg blockade to induce strong many-body correlations. The effects of long-range Rydberg interactions h...

  5. Many-body effects in heavy fermion compounds [sic]. Final technical report for period September 1984 - January 2001

    Energy Technology Data Exchange (ETDEWEB)

    Riseborough, Peter S.

    2002-05-01

    A theoretical investigation of many-body effects in Cerium and Uranium Heavy Fermion and Mixed Valent Compounds and their experimental manifestations in thermodynamic, transport, and spectroscopic properties is discussed in this report.

  6. A many-body generalization of the Z2 topological invariant for the quantum spin Hall effect

    Science.gov (United States)

    Lee, Sung-Sik; Ryu, Shinsei

    2008-03-01

    We propose a many-body generalization of the Z2 topological invariant for the quantum spin Hall insulator, which does not rely on single-particle band structures. The invariant is derived as a topological obstruction that distinguishes topologically distinct many-body ground states on a torus. It is also expressed as a Wilson-loop of the SU(2) Berry gauge field, which is quantized due to the time-reversal symmetry.

  7. Vibrational Density Matrix Renormalization Group.

    Science.gov (United States)

    Baiardi, Alberto; Stein, Christopher J; Barone, Vincenzo; Reiher, Markus

    2017-08-08

    Variational approaches for the calculation of vibrational wave functions and energies are a natural route to obtain highly accurate results with controllable errors. Here, we demonstrate how the density matrix renormalization group (DMRG) can be exploited to optimize vibrational wave functions (vDMRG) expressed as matrix product states. We study the convergence of these calculations with respect to the size of the local basis of each mode, the number of renormalized block states, and the number of DMRG sweeps required. We demonstrate the high accuracy achieved by vDMRG for small molecules that were intensively studied in the literature. We then proceed to show that the complete fingerprint region of the sarcosyn-glycin dipeptide can be calculated with vDMRG.

  8. Probing correlated quantum many-body systems at the single-particle level

    Energy Technology Data Exchange (ETDEWEB)

    Endres, Manuel

    2013-02-27

    The detection of correlation and response functions plays a crucial role in the experimental characterization of quantum many-body systems. In this thesis, we present novel techniques for the measurement of such functions at the single-particle level. Specifically, we show the single-atom- and single-site-resolved detection of an ultracold quantum gas in an optical lattice. The quantum gas is described by the Bose-Hubbard model, which features a zero temperature phase transition from a superfluid to a Mott-insulating state, a paradigm example of a quantum phase transition. We used the aforementioned detection techniques to study correlation and response properties across the superfluid-Mott-insulator transition. The single-atom sensitivity of our method is achieved by fluorescence detection of individual atoms with a high signal-to-noise ratio. A high-resolution objective collects the fluorescence light and yields in situ 'snapshots' of the quantum gas that allow for a single-site-resolved reconstruction of the atomic distribution. This allowed us to measure two-site and non-local correlation-functions across the superfluid-Mott-insulator transition. Non-local correlation functions are based on the information of an extended region of the system and play an important role for the characterization of low-dimensional quantum phases. While non-local correlation functions were so far only theoretical tools, our results show that they are actually experimentally accessible. Furthermore, we used a new thermometry scheme, based on the counting of individual thermal excitations, to measure the response of the system to lattice modulation. Using this method, we studied the excitation spectrum of the system across the two-dimensional superfluid-Mott-insulator transition. In particular, we detected a 'Higgs' amplitude mode in the strongly-interacting superfluid close to the transition point where the system is described by an effectively Lorentz

  9. Electrostatically Embedded Many-Body Expansion for Large Systems, with Applications to Water Clusters.

    Science.gov (United States)

    Dahlke, Erin E; Truhlar, Donald G

    2007-01-01

    The use of background molecular charge to incorporate environmental effects on a molecule or active site is widely employed in quantum chemistry. In the present article we employ this practice in conjunction with many-body expansions. In particular, we present electrostatically embedded two-body and three-body expansions for calculating the energies of molecular clusters. The system is divided into fragments, and dimers or trimers of fragments are calculated in a field of point charges representing the electrostatic potential of the other fragments. We find that including environmental point charges can lower the errors in the electrostatically embedded pairwise additive (EE-PA) energies for a series of water clusters by as much as a factor of 10 when compared to the traditional pairwise additive approximation and that for the electrostatically embedded three-body (EE-3B) method the average mean unsigned error over nine different levels of theory for a set of six tetramers and one pentamer is only 0.05 kcal/mol, which is only 0.4% of the mean unsigned net interaction energy. We also test the accuracy of the EE-PA and EE-3B methods for a cluster of 21 water molecules and find that the errors relative to a full MP2/aug'-cc-pVTZ calculation to be only 2.97 and 0.38 kcal/mol, respectively, which are only 1.5% and 0.2%, respectively, of the net interaction energy. This method offers the advantage over some other fragment-based methods in that it does not use an iterative method to determine the charges and thus provides substantial savings for large clusters. The method is convenient to adapt to a variety of electronic structure methods and program packages, it has N(2) or N(3) computational scaling for large systems (where N is the number of fragments), it is easily converted to an O(N) method, and its linearity allows for convenient analytic gradients.

  10. Itinerant type many-body theories for photo-induced structural phase transitions

    Science.gov (United States)

    Nasu, Keiichiro

    2004-09-01

    Itinerant type quantum many-body theories for photo-induced structural phase transitions (PSPTs) are reviewed in close connection with various recent experimental results related to this new optical phenomenon. There are two key concepts: the hidden multi-stability of the ground state, and the proliferations of optically excited states. Taking the ionic (I) rarr neutral (N) phase transition in the organic charge transfer (CT) crystal, TTF-CA, as a typical example for this type of transition, we, at first, theoretically show an adiabatic path which starts from CT excitons in the I-phase, but finally reaches an N-domain with a macroscopic size. In connection with this I-N transition, the concept of the initial condition sensitivity is also developed so as to clarify experimentally observed nonlinear characteristics of this material. In the next, using a more simplified model for the many-exciton system, we theoretically study the early time quantum dynamics of the exciton proliferation, which finally results in the formation of a domain with a large number of excitons. For this purpose, we derive a stepwise iterative equation to describe the exciton proliferation, and clarify the origin of the initial condition sensitivity. Possible differences between a photo-induced nonequilibrium phase and an equilibrium phase at high temperatures are also clarified from general and conceptional points of view, in connection with recent experiments on the photo-induced phase transition in an organo-metallic complex crystal. It will be shown that the photo-induced phase can make a new interaction appear as a broken symmetry only in this phase, even when this interaction is almost completely hidden in all the equilibrium phases, such as the ground state and other high-temperature phases. The relation between the photo-induced nonequilibrium phase and the hysteresis induced nonequilibrium one is also qualitatively discussed. We will be concerned with a macroscopic parity violation

  11. Itinerant type many-body theories for photo-induced structural phase transitions

    Energy Technology Data Exchange (ETDEWEB)

    Nasu, Keiichiro [Solid State Theory Division, Institute of Materials Structure Science, KEK, Graduate University for Advanced Study, 1-1, Oho, Tsukuba, Ibaraki, 305-0801 (Japan)

    2004-09-01

    Itinerant type quantum many-body theories for photo-induced structural phase transitions (PSPTs) are reviewed in close connection with various recent experimental results related to this new optical phenomenon. There are two key concepts: the hidden multi-stability of the ground state, and the proliferations of optically excited states. Taking the ionic (I) {yields} neutral (N) phase transition in the organic charge transfer (CT) crystal, TTF-CA, as a typical example for this type of transition, we, at first, theoretically show an adiabatic path which starts from CT excitons in the I-phase, but finally reaches an N-domain with a macroscopic size. In connection with this I-N transition, the concept of the initial condition sensitivity is also developed so as to clarify experimentally observed nonlinear characteristics of this material. In the next, using a more simplified model for the many-exciton system, we theoretically study the early time quantum dynamics of the exciton proliferation, which finally results in the formation of a domain with a large number of excitons. For this purpose, we derive a stepwise iterative equation to describe the exciton proliferation, and clarify the origin of the initial condition sensitivity. Possible differences between a photo-induced nonequilibrium phase and an equilibrium phase at high temperatures are also clarified from general and conceptional points of view, in connection with recent experiments on the photo-induced phase transition in an organo-metallic complex crystal. It will be shown that the photo-induced phase can make a new interaction appear as a broken symmetry only in this phase, even when this interaction is almost completely hidden in all the equilibrium phases, such as the ground state and other high-temperature phases. The relation between the photo-induced nonequilibrium phase and the hysteresis induced nonequilibrium one is also qualitatively discussed. We will be concerned with a macroscopic parity

  12. Renormalization for Philosophers

    CERN Document Server

    Butterfield, Jeremy

    2014-01-01

    We have two aims. The main one is to expound the idea of renormalization in quantum field theory, with no technical prerequisites (Sections 2 and 3). Our motivation is that renormalization is undoubtedly one of the great ideas, and great successes, of twentieth-century physics. Also it has strongly influenced in diverse ways, how physicists conceive of physical theories. So it is of considerable philosophical interest. Second, we will briefly relate renormalization to Ernest Nagel's account of inter-theoretic relations, especially reduction (Section 4). One theme will be a contrast between two approaches to renormalization. The old approach, which prevailed from ca. 1945 to 1970, treated renormalizability as a necessary condition for being an acceptable quantum field theory. On this approach, it is a piece of great good fortune that high energy physicists can formulate renormalizable quantum field theories that are so empirically successful. But the new approach to renormalization (from 1970 onwards) explains...

  13. Renormalization-group calculation of excitation properties for impurity models

    Science.gov (United States)

    Yoshida, M.; Whitaker, M. A.; Oliveira, L. N.

    1990-05-01

    The renormalization-group method developed by Wilson to calculate thermodynamical properties of dilute magnetic alloys is generalized to allow the calculation of dynamical properties of many-body impurity Hamiltonians. As a simple illustration, the impurity spectral density for the resonant-level model (i.e., the U=0 Anderson model) is computed. As a second illustration, for the same model, the longitudinal relaxation rate for a nuclear spin coupled to the impurity is calculated as a function of temperature.

  14. Applications of the Similarity Renormalization Group to the Nuclear Interaction

    CERN Document Server

    Jurgenson, E D

    2009-01-01

    The Similarity Renormalization Group (SRG) is investigated as a powerful yet practical method to modify nuclear potentials so as to reduce computational requirements for calculations of observables. The key feature of SRG transformations that leads to computational benefits is the decoupling of low-energy nuclear physics from high-energy details of the inter-nucleon interaction. We examine decoupling quantitatively for two-body observables and few-body binding energies. The universal nature of this decoupling is illustrated and errors from suppressing high-momentum modes above the decoupling scale are shown to be perturbatively small. To explore the SRG evolution of many-body forces, we use as a laboratory a one-dimensional system of bosons with short-range repulsion and mid-range attraction, which emulates realistic nuclear forces. The free-space SRG is implemented for few-body systems in a symmetrized harmonic oscillator basis using a recursive construction analogous to no-core shell model implementations. ...

  15. Exciton Dynamics and Many Body Interactions in Layered Semiconducting Materials Revealed with Non-linear Coherent Spectroscopy

    Science.gov (United States)

    Dey, Prasenjit

    understanding the basic unexplored science as well as creating technological developments. The dephasing dynamics in semiconductors typically occur in the picosecond to femtosecond timescale, thus the use of ultrafast laser spectroscopy is a potential route to probe such excitonic responses. The focus of this dissertation is two-fold: firstly, to develop the necessary instrumentation to accurately probe the aforementioned parameters and secondly, to explore the quantum dynamics and the underlying many-body interactions in different layered semiconducting materials. A custom-built multidimensional optical non-linear spectrometer was developed in order to perform two-dimensional spectroscopic (2DFT) measurements. The advantages of this technique are multifaceted compared to regular one-dimensional and non-linear incoherent techniques. 2DFT technique is based on an enhanced version of Four wave mixing experiments. This powerful tool is capable of identifying the resonant coupling, probing the coherent pathways, unambiguously extracting the homogeneous linewidth in the presence of inhomogeneity and decomposing a complex spectra into real and imaginary parts. It is not possible to uncover such crucial features by employing one dimensional non-linear technique. Monolayers as well as bulk TMDs and group III-VI bulk layered materials are explored in this dissertation. The exciton quantum dynamics is explored with three pulse four-wave mixing whereas the phase sensitive measurements are obtained by employing two-dimensional Fourier transform spectroscopy. Temperature and excitation density dependent 2DFT experiments unfold the information associated with the many-body interactions in the layered semiconducting samples.

  16. Renormalization persistency of tensor force in nuclei

    CERN Document Server

    Tsunoda, Naofumi; Tsukiyama, Koshiroh; Hjorth-Jensen, Morten

    2011-01-01

    In this work we analyze the tensor-force component of effective interactions appropriate for nuclear shell-model studies, with particular emphasis on the monopole term of the interactions. Standard nucleon-nucleon ($NN$) interactions such as AV8' and $\\chi$N$^3$LO are tailored to shell-model studies by employing $V_{low k}$ techniques to handle the short-range repulsion of the $NN$ interactions and by applying many-body perturbation theory to incorporate in-medium effects. We show, via numerical studies of effective interactions for the $sd$ and $pf$ shells, that the tensor-force contribution to the monopole term of the effective interaction is barely changed by these renormalization procedures, resulting in almost the same monopole term as the one of the bare $NN$ interactions. We propose to call this feature {\\it Renormalization Persistency} of the tensor force, as it is a remarkable property of the renormalization and should have many interesting consequences in nuclear systems. For higher multipole terms,...

  17. The renormalization; La normalisation

    Energy Technology Data Exchange (ETDEWEB)

    Rivasseau, V. [Paris-6 Univ., Lab. de Physique Theorique, 91 - Orsay (France); Gallavotti, G. [Universita di Roma, La Sapienza, Fisica, Roma (Italy); Zinn-Justin, J. [CEA Saclay, Dept. d' Astrophysique, de Physique des Particules, de Physique Nucleaire et de l' Instrumentation Associee, Serv. de Physique Theorique, 91- Gif sur Yvette (France); Connes, A. [College de France, 75 - Paris (France)]|[Institut des Hautes Etudes Scientifiques - I.H.E.S., 91 - Bures sur Yvette (France); Knecht, M. [Centre de Physique Theorique, CNRS-Luminy, 13 - Marseille (France); Mansoulie, B. [CEA Saclay, Dept. d' Astrophysique, de Physique des Particules, de Physique Nucleaire et de l' Instrumentation Associee, Serv. de Physique des Particules, 91- Gif sur Yvette (France)

    2002-07-01

    This document gathers 6 articles. In the first article the author reviews the theory of perturbative renormalization, discusses its limitations and gives a brief introduction to the powerful point of view of the renormalization group, which is necessary to go beyond perturbation theory and to define renormalization in a constructive way. The second article is dedicated to renormalization group methods by illustrating them with examples. The third article describes the implementation of renormalization ideas in quantum field theory. The mathematical aspects of renormalization are given in the fourth article where the link between renormalization and the Riemann-Hilbert problem is highlighted. The fifth article gives an overview of the main features of the theoretical calculations that have been done in order to obtain accurate predictions for the anomalous magnetic moments of the electron and of the muon within the standard model. The challenge is to make theory match the unprecedented accuracy of the last experimental measurements. The last article presents how ''physics beyond the standard model'' will be revealed at the large hadron collider (LHC) at CERN. This accelerator will be the first to explore the 1 TeV energy range directly. Supersymmetry, extra-dimensions and Higgs boson will be the different challenges. It is not surprising that all theories put forward today to subtend the electro-weak breaking mechanism, predict measurable or even spectacular signals at LHC. (A.C.)

  18. Renormalization Group Equation for Low Momentum Effective Nuclear Interactions

    CERN Document Server

    Bogner, S K; Kuo, T T S; Brown, G E

    2001-01-01

    We consider two nonperturbative methods originally used to derive shell model effective interactions in nuclei. These methods have been applied to the two nucleon sector to obtain an energy independent effective interaction V_{low k}, which preserves the low momentum half-on-shell T matrix and the deuteron pole, with a sharp cutoff imposed on all intermediate state momenta. We show that V_{low k} scales with the cutoff precisely as one expects from renormalization group arguments. This result is a step towards reformulating traditional model space many-body calculations in the language of effective field theories and the renormalization group. The numerical scaling properties of V_{low k} are observed to be in excellent agreement with our exact renormalization group equation.

  19. From short to long distances with Gell-Mann--Low Renormalization group

    Science.gov (United States)

    Dunjko, Vanja; Olshanii, Maxim

    2004-05-01

    Computing correlation functions is an important and formidable problem of many-body physics. For 1D gapless systems, Haldane's theory gives exponents of large distance expansions, model details entering through speed of sound. The prefactors depend on high-energy cutoffs, and it is unclear which model-dependent parameters set them. ..We present a method very well-suited for the approximate computation of the leading order prefactor, with short-distance expansion as an input. Our basis is the Gell-Mann--Low Renormalization Group, and optimism about sufficient analyticity of correlation functions. In the test case of Tonks-Girardeau gas, a rare model where both short and long-distance expansions are known, already the first non-zero subleading term of the short-distance expansion gives the long-distance prefactor to within 15%. ..While Wilson's Renormalization Group makes high energy cutoffs irrelevant, we actually determine them for Haldane model. A byproduct of our method is an interpolation between short and long-distance behaviors, which we use to treat interaction-induced decoherence in atom interferometers.

  20. Brueckner-Hartree-Fock calculations for finite nuclei with renormalized realistic forces

    Science.gov (United States)

    Hu, B. S.; Xu, F. R.; Wu, Q.; Ma, Y. Z.; Sun, Z. H.

    2017-03-01

    One can adopt two-step G -matrix approximations for the Brueckner-Hartree-Fock (BHF) calculations. The first G matrix is to soften the bare force, and the second one is to include the high-order correlations of the interaction in medium. The first G -matrix calculation for two-nucleon interaction should be done in the center-of-mass coordinate. As another alternative BHF approach, we have adopted the Vlow-k technique to soften the interaction and used the G matrix to include high-order correlations. The Vlow-k renormalization leads to high-momentum and low-momentum components of the interaction decoupled. With the Vlow-k potential, we have performed the BHF calculations for finite nuclei. The G -matrix elements with exact Pauli exclusions are calculated in the self-consistent BHF basis. To see effects from further possible correlations beyond BHF, we have simultaneously performed renormalized BHF (RBHF) calculations with the same potential. In RBHF, the mean field derived from realistic forces is modified by introducing the particle-occupation depletion resulting from many-body correlations. The ground-state energies and radii of the closed-shell nuclei, 4He, 16O, and 40Ca, have been investigated. The convergences of the BHF and RBHF calculations have been discussed and compared with other ab initio calculations with the same potential.

  1. A deterministic projector configuration interaction approach for the ground state of quantum many-body systems

    CERN Document Server

    Zhang, Tianyuan

    2016-01-01

    In this work we propose a novel approach to solve the Schr\\"{o}dinger equation which combines projection onto the ground state with a path-filtering truncation scheme. The resulting projector configuration interaction (PCI) approach realizes a deterministic version of the full configuration interaction quantum Monte Carlo (FCIQMC) method [Booth, G. H.; Thom, A. J. W.; Alavi, A. J. Chem. Phys. 2009, 131, 054106]. To improve upon the linearized imaginary-time propagator, we develop an optimal projector scheme based on an exponential Chebyshev expansion in the limit of an infinite imaginary time step. After writing the exact projector as a path integral in determinant space, we introduce a path filtering procedure that truncates the size of the determinantal basis and approximates the Hamiltonian. The path filtering procedure is controlled by one real threshold that determines the accuracy of the PCI energy and is not biased towards any determinant. Therefore, the PCI approach can equally well describe static an...

  2. A study of many-body phenomena in metal nanoclusters (Au, Cu) close to their transition to the nonmetallic state

    NARCIS (Netherlands)

    Borman, VD; Borisyuk, PV; Lebid'ko, VV; Pushkin, AA; Tronin, VN; Troyan, [No Value; Antonov, DA; Filatov, DO

    2006-01-01

    The results of a study of many-body phenomena in gold and copper nanoclusters are presented. The measured conductivity as a function of nanocluster height h was found to have a minimum at h approximate to 0.6 nm. Conductivity was local in character at nanocluster sizes l infinity) to nonmetallic (ep

  3. Anomalous Thouless energy and critical statistics on the metallic side of the many-body localization transition

    Science.gov (United States)

    Bertrand, Corentin L.; García-García, Antonio M.

    2016-10-01

    We study a one-dimensional XXZ spin chain in a random field on the metallic side of the many-body localization transition by level statistics. For a fixed interaction, and intermediate disorder below the many-body localization transition, we find that, asymptotically, the number variance grows faster than linear with a disorder-dependent exponent. This is consistent with the existence of an anomalous Thouless energy in the spectrum. In noninteracting disordered metals, this is an energy scale related to the typical time for a particle to diffuse across the sample. In the interacting case, it seems related to a more intricate anomalous diffusion process. This interpretation is not fully consistent with recent claims that for intermediate disorder, level statistics are described by a plasma model with power-law decaying interactions whose number variance grows slower than linear. As disorder is further increased, still on the metallic side, the Thouless energy is gradually washed out. In the range of sizes we can explore, level statistics are scale invariant and approach Poisson statistics at the many-body localization transition. Slightly below the many-body localization transition, spectral correlations, well described by critical statistics, are quantitatively similar to those of a high-dimensional, noninteracting, disordered conductor at the Anderson transition.

  4. Simultaneous description of conductance and thermopower in single-molecule junctions from many-body ab initio calculations

    DEFF Research Database (Denmark)

    Jin, Chengjun; Markussen, Troels; Thygesen, Kristian Sommer

    2014-01-01

    We investigate the electronic conductance and thermopower of a single-molecule junction consisting of bis-(4-aminophenyl) acetylene (B4APA) connected to gold electrodes. We use nonequilibrium Green's function methods in combination with density-functional theory (DFT) and the many-body GW...

  5. Singular Renormalization Group Equations

    OpenAIRE

    Minoru, HIRAYAMA; Department of Physics, Toyama University

    1984-01-01

    The possible behaviour of the effective charge is discussed in Oehme and Zimmermann's scheme of the renormalization group equation. The effective charge in an example considered oscillates so violently in the ultraviolet limit that the bare charge becomes indefinable.

  6. Renormalization of supersymmetric theories

    Energy Technology Data Exchange (ETDEWEB)

    Pierce, D.M.

    1998-06-01

    The author reviews the renormalization of the electroweak sector of the standard model. The derivation also applies to the minimal supersymmetric standard model. He discusses regularization, and the relation between the threshold corrections and the renormalization group equations. He considers the corrections to many precision observables, including M{sub W} and sin{sup 2}{theta}{sup eff}. He shows that global fits to the data exclude regions of supersymmetric model parameter space and lead to lower bounds on superpartner masses.

  7. Material properties of one-dimensional systems studied by path-integral quantum Monte Carlo simulations and an analytical many-body model

    Science.gov (United States)

    Böhm, Michael C.; Schulte, Joachim; Utrera, Luis

    Feynman path-integral quantum Monte Carlo (QMC) simulations and an analytic many-body approach are used to study the ground state properties of one-dimensional (1D) chains in the theoretical framework of model Hamiltonians of the Hubbard type. The QMC algorithm is employed to derive position-space quantities, while band structure properties are evaluated by combining QMC data with expressions derived in momentum (k) space. Bridging link between both representations is the quasi-chemical approximation (QCA). Electronic charge fluctuations and the fluctuations of the magnetic local moments are studied as a function of the on-site density and correlation strength, which is given by the ratio between two-electron interaction and kinetic hopping. Caused by the non-analytic behaviour of the chemical potential μ = ∂E/∂ (with E denoting the electronic energy), strict 1D systems with an on-site density of 1·0 do not exhibit the properties of a conductor for any non-zero interaction beyond the mean-field approximation. The QMC simulations lead to straightforward access to the probabilities Pi(n) of finding n = 0, 1, 2 electrons at the ith lattice site. The Pi(n) elements allow to calculate the enhancement factors on the electron spin susceptibility χ, effective electronic mass m* and Knight shift κ. m* is enhanced by a bandwidth renormalization factor D-10, κ by an element ηK mapping the additional localization of the correlated electrons in the presence of an external magnetic field B and χ by the product D-10 ηK. Available experimental data are discussed in the light of the present theoretical findings.

  8. Renormalization of fermion mixing

    Energy Technology Data Exchange (ETDEWEB)

    Schiopu, R.

    2007-05-11

    Precision measurements of phenomena related to fermion mixing require the inclusion of higher order corrections in the calculation of corresponding theoretical predictions. For this, a complete renormalization scheme for models that allow for fermion mixing is highly required. The correct treatment of unstable particles makes this task difficult and yet, no satisfactory and general solution can be found in the literature. In the present work, we study the renormalization of the fermion Lagrange density with Dirac and Majorana particles in models that involve mixing. The first part of the thesis provides a general renormalization prescription for the Lagrangian, while the second one is an application to specific models. In a general framework, using the on-shell renormalization scheme, we identify the physical mass and the decay width of a fermion from its full propagator. The so-called wave function renormalization constants are determined such that the subtracted propagator is diagonal on-shell. As a consequence of absorptive parts in the self-energy, the constants that are supposed to renormalize the incoming fermion and the outgoing antifermion are different from the ones that should renormalize the outgoing fermion and the incoming antifermion and not related by hermiticity, as desired. Instead of defining field renormalization constants identical to the wave function renormalization ones, we differentiate the two by a set of finite constants. Using the additional freedom offered by this finite difference, we investigate the possibility of defining field renormalization constants related by hermiticity. We show that for Dirac fermions, unless the model has very special features, the hermiticity condition leads to ill-defined matrix elements due to self-energy corrections of external legs. In the case of Majorana fermions, the constraints for the model are less restrictive. Here one might have a better chance to define field renormalization constants related by

  9. Ground state spin 0{sup +} dominance of many-body systems with random interactions and related topics

    Energy Technology Data Exchange (ETDEWEB)

    Arima, A.; Yoshinaga, N.; Zhao, Y.M

    2003-07-14

    In this talk we shall show our recent results in understanding the spin{sup parity} 0{sup +} ground state (0 g.s.) dominance of many-body systems. We propose a simple approach to predict the spin I g.s. probabilities which does not require the diagonalization of a Hamiltonian with random interactions. Some findings related to the 0 g.s. dominance will also be discussed.

  10. QuSpin: a Python Package for Dynamics and Exact Diagonalisation of Quantum Many Body Systems part I: spin chains

    OpenAIRE

    2016-01-01

    We present a new open-source Python package for exact diagonalization and quantum dynamics of spin(-photon) chains, called QuSpin, supporting the use of various symmetries and (imaginary) time evolution for chains up to 32 sites in length. The package is well-suited to study, among others, quantum quenches at finite and infinite times, the Eigenstate Thermalisation hypothesis, many-body localisation and other dynamical phase transitions, periodically-driven (Floquet) systems, adiabatic and co...

  11. Effect of many-body interactions on the bulk and interfacial phase behavior of a model colloid-polymer mixture.

    Science.gov (United States)

    Dijkstra, Marjolein; van Roij, René; Roth, Roland; Fortini, Andrea

    2006-04-01

    We study a model suspension of sterically stabilized colloidal particles and nonadsorbing ideal polymer coils, both in bulk and adsorbed against a planar hard wall. By integrating out the degrees of freedom of the polymer coils, we derive a formal expression for the effective one-component Hamiltonian of the colloids. We employ an efficient Monte Carlo simulation scheme for this mixture based on the exact effective colloid Hamiltonian; i.e., it incorporates all many-body interactions. The many-body character of the polymer-mediated effective interactions between the colloids yields bulk phase behavior and adsorption phenomena that differ substantially from those found for pairwise simple fluids. We determine the phase behavior for size ratios q=sigma(p)/sigma(c)=1, 0.6, and 0.1, where sigma(c) and sigma(p) denote the diameters of the colloids and polymer coils, respectively. For q=1 and 0.6, we find both a fluid-solid and a stable colloidal gas-liquid transition with an anomalously large bulk liquid regime caused by the many-body interactions. We compare the phase diagrams obtained from simulations with the results of the free-volume approach and with direct simulations of the true binary mixture. Although we did not simulate the polymer coils explicitly, we are able to obtain the three partial structure factors and radial distribution functions. We compare our results with those obtained from density functional theory and the Percus-Yevick approximation. We find good agreement between all results for the structure. We also study the mixture in contact with a single hard wall for q=1. Upon approach of the gas-liquid binodal, we find far from the triple point, three layering transitions in the partial wetting regime.

  12. Time-dependent restricted-active-space self-consistent-field theory for bosonic many-body systems

    Science.gov (United States)

    Lévêque, Camille; Bojer Madsen, Lars

    2017-04-01

    We develop an ab initio time-dependent wavefunction based theory for the description of a many-body system of cold interacting bosons. Like the multi-configurational time-dependent Hartree method for bosons (MCTDHB), the theory is based on a configurational interaction Ansatz for the many-body wavefunction with time-dependent self-consistent-field orbitals. The theory generalizes the MCTDHB method by incorporating restrictions on the active space of the orbital excitations. The restrictions are specified based on the physical situation at hand. The equations of motion of this time-dependent restricted-active-space self-consistent-field (TD-RASSCF) theory are derived. The similarity between the formal development of the theory for bosons and fermions is discussed. The restrictions on the active space allow the theory to be evaluated under conditions where other wavefunction based methods due to exponential scaling in the numerical effort cannot, and to clearly identify the excitations that are important for an accurate description, significantly beyond the mean-field approach. For ground state calculations we find it to be important to allow a few particles to have the freedom to move in many orbitals, an insight facilitated by the flexibility of the restricted-active-space Ansatz. Moreover, we find that a high accuracy can be obtained by including only even excitations in the many-body self-consistent-field wavefunction. Time-dependent simulations of harmonically trapped bosons subject to a quenching of their noncontact interaction, show failure of the mean-field Gross-Pitaevskii approach within a fraction of a harmonic oscillation period. The TD-RASSCF theory remains accurate at much reduced computational cost compared to the MCTDHB method. Exploring the effect of changes of the restricted-active-space allows us to identify that even self-consistent-field excitations are mainly responsible for the accuracy of the method.

  13. Forward approximation as a mean-field approximation for the Anderson and many-body localization transitions

    Science.gov (United States)

    Pietracaprina, Francesca; Ros, Valentina; Scardicchio, Antonello

    2016-02-01

    In this paper we analyze the predictions of the forward approximation in some models which exhibit an Anderson (single-body) or many-body localized phase. This approximation, which consists of summing over the amplitudes of only the shortest paths in the locator expansion, is known to overestimate the critical value of the disorder which determines the onset of the localized phase. Nevertheless, the results provided by the approximation become more and more accurate as the local coordination (dimensionality) of the graph, defined by the hopping matrix, is made larger. In this sense, the forward approximation can be regarded as a mean-field theory for the Anderson transition in infinite dimensions. The sum can be efficiently computed using transfer matrix techniques, and the results are compared with the most precise exact diagonalization results available. For the Anderson problem, we find a critical value of the disorder which is 0.9 % off the most precise available numerical value already in 5 spatial dimensions, while for the many-body localized phase of the Heisenberg model with random fields the critical disorder hc=4.0 ±0.3 is strikingly close to the most recent results obtained by exact diagonalization. In both cases we obtain a critical exponent ν =1 . In the Anderson case, the latter does not show dependence on the dimensionality, as it is common within mean-field approximations. We discuss the relevance of the correlations between the shortest paths for both the single- and many-body problems, and comment on the connections of our results with the problem of directed polymers in random medium.

  14. Experimental proposal for accurate determination of the phase relaxation time in highly excited quantum many-body systems

    CERN Document Server

    Bienert, M; Kun, S Yu

    2006-01-01

    We estimate how accurate the phase relaxation time of quantum many-body systems can be determined from data on forward peaking of evaporating protons from a compound nucleus. The angular range and accuracy of the data needed for a reliable determination of the phase relaxation time are evaluated. The general method is applied to analyze the inelastic scattering of 18 MeV protons from Pt for which previously measured double differential cross sections for two angles in the evaporating domain of the spectra show a strong forward peaking. A new experiment for an improved determination of the phase relaxation time is proposed.

  15. Many-body effects on the electronic and optical properties of Si nanowires from ab initio approaches

    Energy Technology Data Exchange (ETDEWEB)

    Palummo, M.; Del Sole, R. [European Theoretical Spectroscopy Facility (ETSF), CNR-INFM-SMC, Roma (Italy); Dipartimento di Fisica - Universita di Roma, ' Tor Vergata' , Roma (Italy); Ossicini, S. [European Theoretical Spectroscopy Facility (ETSF), Reggio Emilia (Italy); Dipartimento di Scienze e Metodi dell' Ingegneria, Universita di Modena e Reggio Emilia (Italy)

    2010-08-15

    The study of semiconducting nanowires is one of the most rapidly growing research areas in materials science and nanotechnology, not only from the point of view of the possible applications, but also regarding the use of the latest developments in the theory. In this paper, we review the general ab initio many-body theory and methods and resume some of our very recent results regarding the structural, electronic, and optical properties of Silicon nanowires (Si-NWs), outlining both the reached achievements and some of the technical aspects necessary to obtain them. (Abstract Copyright [2010], Wiley Periodicals, Inc.)

  16. Communication: electronic band gaps of semiconducting zig-zag carbon nanotubes from many-body perturbation theory calculations.

    Science.gov (United States)

    Umari, P; Petrenko, O; Taioli, S; De Souza, M M

    2012-05-14

    Electronic band gaps for optically allowed transitions are calculated for a series of semiconducting single-walled zig-zag carbon nanotubes of increasing diameter within the many-body perturbation theory GW method. The dependence of the evaluated gaps with respect to tube diameters is then compared with those found from previous experimental data for optical gaps combined with theoretical estimations of exciton binding energies. We find that our GW gaps confirm the behavior inferred from experiment. The relationship between the electronic gap and the diameter extrapolated from the GW values is also in excellent agreement with a direct measurement recently performed through scanning tunneling spectroscopy.

  17. Calculation of Elastic Constants of Ag/Pd Superlattice Thin Films by Molecular Dynamics with Many-Body Potentials

    Institute of Scientific and Technical Information of China (English)

    GAO Ning; LAI Wen-Sheng

    2006-01-01

    @@ The calculation of elastic constants of Ag/Pd superlattice thin films by molecular dynamics simulations with many-body potentials is presented. It reveals that the elastic constants C11 and C55 increase with decreasing modulation wavelength A of the films, which is consistent with experiments. However, the change of C11 and C55 with A is found to be around the values determined by a rule of mixture using bulk elastic constants of metals.No supermodulus effect is observed and it is due to cancellation between enhanced and reduced contributions to elastic constants from Ag and Pd layers subjected to compressive and tensile strains, respectively.

  18. Ground State Properties of Many-Body Systems in the Two-Body Random Ensemble and Random Matrix Theory

    CERN Document Server

    Santos, L F; Jacquod, P; Kusnezov, Dimitri; Jacquod, Ph.

    2002-01-01

    We explore generic ground-state and low-energy statistical properties of many-body bosonic and fermionic one- and two-body random ensembles (TBRE) in the dense limit, and contrast them with Random Matrix Theory (RMT). Weak differences in distribution tails can be attributed to the regularity or chaoticity of the corresponding Hamiltonians rather than the particle statistics. We finally show the universality of the distribution of the angular momentum gap between the lowest energy levels in consecutive J-sectors for the four models considered.

  19. Dynamical real space renormalization group applied to sandpile models.

    Science.gov (United States)

    Ivashkevich, E V; Povolotsky, A M; Vespignani, A; Zapperi, S

    1999-08-01

    A general framework for the renormalization group analysis of self-organized critical sandpile models is formulated. The usual real space renormalization scheme for lattice models when applied to nonequilibrium dynamical models must be supplemented by feedback relations coming from the stationarity conditions. On the basis of these ideas the dynamically driven renormalization group is applied to describe the boundary and bulk critical behavior of sandpile models. A detailed description of the branching nature of sandpile avalanches is given in terms of the generating functions of the underlying branching process.

  20. Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion

    Energy Technology Data Exchange (ETDEWEB)

    Bereau, Tristan, E-mail: bereau@mpip-mainz.mpg.de [Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany and Department of Chemistry, University of Basel, 4056 Basel (Switzerland); Lilienfeld, O. Anatole von [Department of Chemistry, Institute of Physical Chemistry, University of Basel, 4056 Basel, Switzerland and Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, Illinois 60439 (United States)

    2014-07-21

    We estimate polarizabilities of atoms in molecules without electron density, using a Voronoi tesselation approach instead of conventional density partitioning schemes. The resulting atomic dispersion coefficients are calculated, as well as many-body dispersion effects on intermolecular potential energies. We also estimate contributions from multipole electrostatics and compare them to dispersion. We assess the performance of the resulting intermolecular interaction model from dispersion and electrostatics for more than 1300 neutral and charged, small organic molecular dimers. Applications to water clusters, the benzene crystal, the anti-cancer drug ellipticine—intercalated between two Watson-Crick DNA base pairs, as well as six macro-molecular host-guest complexes highlight the potential of this method and help to identify points of future improvement. The mean absolute error made by the combination of static electrostatics with many-body dispersion reduces at larger distances, while it plateaus for two-body dispersion, in conflict with the common assumption that the simple 1/R{sup 6} correction will yield proper dissociative tails. Overall, the method achieves an accuracy well within conventional molecular force fields while exhibiting a simple parametrization protocol.

  1. Combining symmetry breaking and restoration with configuration interaction: a highly accurate many-body scheme applied to the pairing Hamiltonian

    CERN Document Server

    Ripoche, J; Gambacurta, D; Ebran, J -P; Duguet, T

    2016-01-01

    Background: Ab initio many-body methods have been developed over the past ten years to address mid-mass nuclei... As progress in the design of inter-nucleon interactions is made, further efforts must be made to tailor many-body methods. Methods: We formulate a truncated configuration interaction method that consists of diagonalizing the Hamiltonian in a highly truncated subspace of the total N-body Hilbert space. The reduced Hilbert space is generated via the particle-number projected BCS state along with projected seniority-zero two and four quasi-particle excitations. Furthermore, the extent by which the underlying BCS state breaks U(1) symmetry is optimized in presence of the projected two and four quasi-particle excitations... The quality of the newly designed method is tested against exact solutions of the so-called attractive pairing Hamiltonian problem. Results: By construction, the method reproduce exact results for N=2 and N=4. For N=(8,16,20) the error on the ground-state correlation energy is less ...

  2. Many-body Systems Interacting via a Two-body Random Ensemble; 1, Angular Momentum distribution in the ground states

    CERN Document Server

    Zhao, Y M; Yoshinaga, N

    2002-01-01

    In this paper, we discuss the angular momentum distribution in the ground states of many-body systems interacting via a two-body random ensemble. Beginning with a few simple examples, a simple approach to predict P(I)'s, angular momenta I ground state (g.s.) probabilities, of a few solvable cases, such as fermions in a small single-j shell and d boson systems, is given. This method is generalized to predict P(I)'s of more complicated cases, such as even or odd number of fermions in a large single-j shell or a many-j shell, d-boson, sd-boson or sdg-boson systems, etc. By this method we are able to tell which interactions are essential to produce a sizable P(I) in a many-body system. The g.s. probability of maximum angular momentum $I_{max}$ is discussed. An argument on the microscopic foundation of our approach, and certain matrix elements which are useful to understand the observed regularities, are also given or addressed in detail. The low seniority chain of 0 g.s. by using the same set of two-body interact...

  3. QED radiative corrections and many-body effects in atoms: the Uehling potential and shifts in alkali metals

    CERN Document Server

    Ginges, J S M

    2015-01-01

    We consider the largest (Uehling) contribution to the one-loop vacuum polarization correction to the binding energies in neutral alkali atoms, from Na through to the superheavy element E119. We use the relativistic Hartree-Fock method to demonstrate the importance of core relaxation effects. These effects are sizeable everywhere, though particularly important for orbitals with angular momentum quantum number l > 0. For d waves, the Uehling shift is enhanced by many orders of magnitude: for Cs the enhancement is more than four orders of magnitude and for the lighter alkali atoms it is even larger. We also study the effects of second- and higher-order many-body perturbation theory on the valence level shifts through inclusion of the correlation potential. The many-body enhancement mechanisms that operate in the case of the Uehling potential apply also to the case of the larger QED self-energy radiative corrections. The huge enhancement for d level shifts makes high-precision studies of transition frequencies in...

  4. Formation of Selfbound States in a One-Dimensional Nuclear Model -- A Renormalization Group based Density Functional Study

    CERN Document Server

    Kemler, Sandra; Braun, Jens

    2016-01-01

    In nuclear physics, Density Functional Theory (DFT) provides the basis for state-of-the art studies of ground-state properties of heavy nuclei. However, the direct relation of the density functional underlying these calculations and the microscopic nuclear forces is not yet fully understood. We present a combination of DFT and Renormalization Group (RG) techniques which allows to study selfbound many-body systems from microscopic interactions. We discuss its application with the aid of systems of identical fermions interacting via a long-range attractive and short-range repulsive two-body force in one dimension. We compute ground-state energies, intrinsic densities, and density correlation functions of these systems and compare our results to those obtained from other methods. In particular, we show how energies of excited states as well as the absolute square of the ground-state wave function can be extracted from the correlation functions within our approach. The relation between many-body perturbation theo...

  5. Formation of selfbound states in a one-dimensional nuclear model—a renormalization group based density functional study

    Science.gov (United States)

    Kemler, Sandra; Pospiech, Martin; Braun, Jens

    2017-01-01

    In nuclear physics, density functional theory (DFT) provides the basis for state-of-the art studies of ground-state properties of heavy nuclei. However, the direct relation of the density functional underlying these calculations and the microscopic nuclear forces is not yet fully understood. We present a combination of DFT and renormalization group (RG) techniques which allows to study selfbound many-body systems from microscopic interactions. We discuss its application with the aid of systems of identical fermions interacting via a long-range attractive and short-range repulsive two-body force in one dimension. We compute ground-state energies, intrinsic densities, and density correlation functions of these systems and compare our results to those obtained from other methods. In particular, we show how energies of excited states as well as the absolute square of the ground-state wave function can be extracted from the correlation functions within our approach. The relation between many-body perturbation theory and our DFT-RG approach is discussed and illustrated with the aid of the calculation of the second-order energy correction for a system of N identical fermions interacting via a general two-body interaction. Moreover, we discuss the control of spuriously emerging fermion self-interactions in DFT studies within our framework. In general, our approach may help to guide the development of energy functionals for future quantitative DFT studies of heavy nuclei from microscopic interactions.

  6. Efficient perturbation theory to improve the density matrix renormalization group

    Science.gov (United States)

    Tirrito, Emanuele; Ran, Shi-Ju; Ferris, Andrew J.; McCulloch, Ian P.; Lewenstein, Maciej

    2017-02-01

    The density matrix renormalization group (DMRG) is one of the most powerful numerical methods available for many-body systems. It has been applied to solve many physical problems, including the calculation of ground states and dynamical properties. In this work, we develop a perturbation theory of the DMRG (PT-DMRG) to greatly increase its accuracy in an extremely simple and efficient way. Using the canonical matrix product state (MPS) representation for the ground state of the considered system, a set of orthogonal basis functions {| ψi> } is introduced to describe the perturbations to the ground state obtained by the conventional DMRG. The Schmidt numbers of the MPS that are beyond the bond dimension cutoff are used to define these perturbation terms. The perturbed Hamiltonian is then defined as H˜i j= ; its ground state permits us to calculate physical observables with a considerably improved accuracy compared to the original DMRG results. We benchmark the second-order perturbation theory with the help of a one-dimensional Ising chain in a transverse field and the Heisenberg chain, where the precision of the DMRG is shown to be improved O (10 ) times. Furthermore, for moderate L the errors of the DMRG and PT-DMRG both scale linearly with L-1 (with L being the length of the chain). The linear relation between the dimension cutoff of the DMRG and that of the PT-DMRG at the same precision shows a considerable improvement in efficiency, especially for large dimension cutoffs. In the thermodynamic limit we show that the errors of the PT-DMRG scale with √{L-1}. Our work suggests an effective way to define the tangent space of the ground-state MPS, which may shed light on the properties beyond the ground state. This second-order PT-DMRG can be readily generalized to higher orders, as well as applied to models in higher dimensions.

  7. Functional renormalization group studies of nuclear and neutron matter

    CERN Document Server

    Drews, Matthias

    2016-01-01

    Functional renormalization group (FRG) methods applied to calculations of isospin-symmetric and asymmetric nuclear matter as well as neutron matter are reviewed. The approach is based on a chiral Lagrangian expressed in terms of nucleon and meson degrees of freedom as appropriate for the hadronic phase of QCD with spontaneously broken chiral symmetry. Fluctuations beyond mean-field approximation are treated solving Wetterich's FRG flow equations. Nuclear thermodynamics and the nuclear liquid-gas phase transition are investigated in detail, both in symmetric matter and as a function of the proton fraction in asymmetric matter. The equations of state at zero temperature of symmetric nuclear matter and pure neutron matter are found to be in good agreement with advanced ab-initio many-body computations. Contacts with perturbative many-body approaches (in-medium chiral perturbation theory) are discussed. As an interesting test case, the density dependence of the pion mass in the medium is investigated. The questio...

  8. Quantum Measurement-induced Dynamics of Many-Body Ultracold Bosonic and Fermionic Systems in Optical Lattices

    CERN Document Server

    Mazzucchi, Gabriel; Caballero-Benitez, Santiago F; Elliott, Thomas J; Mekhov, Igor B

    2015-01-01

    Trapping ultracold atoms in optical lattices enabled numerous breakthroughs uniting several disciplines. Although the light is a key ingredient in such systems, its quantum properties are typically neglected, reducing the role of light to a classical tool for atom manipulation. Here we show how elevating light to the quantum level leads to novel phenomena, inaccessible in setups based on classical optics. Interfacing a many-body atomic system with quantum light opens it to the environment in an essentially nonlocal way, where spatial coupling can be carefully designed. The competition between typical processes in strongly correlated systems (local tunnelling and interaction) with global measurement backaction leads to novel multimode dynamics and the appearance of long-range correlated tunnelling capable of entangling distant lattices sites, even when tunnelling between neighbouring sites is suppressed by the quantum Zeno effect. We demonstrate both the break-up and protection of strongly interacting fermion ...

  9. Correlated Band Structure of a Transition Metal Oxide ZnO Obtained from a Many-Body Wave Function Theory.

    Science.gov (United States)

    Ochi, Masayuki; Arita, Ryotaro; Tsuneyuki, Shinji

    2017-01-13

    Obtaining accurate band structures of correlated solids has been one of the most important and challenging problems in first-principles electronic structure calculation. There have been promising recent active developments of wave function theory for condensed matter, but its application to band-structure calculation remains computationally expensive. In this Letter, we report the first application of the biorthogonal transcorrelated (BITC) method: self-consistent, free from adjustable parameters, and systematically improvable many-body wave function theory, to solid-state calculations with d electrons: wurtzite ZnO. We find that the BITC band structure better reproduces the experimental values of the gaps between the bands with different characters than several other conventional methods. This study paves the way for reliable first-principles calculations of the properties of strongly correlated materials.

  10. A simple approach to the angular momentum distribution in the ground states of many-body systems

    CERN Document Server

    Zhao, Y M; Yoshinaga, N

    2002-01-01

    We propose a simple approach to predict the angular momentum I ground state (I g.s.) probabilities of many-body systems that does not require the diagonalization of hamiltonians with random interactions. This method is found to be applicable to {\\bf all} cases that have been discussed: even and odd fermion systems (both in single-j and many-j shells), and boson (both sd and sdg) systems. A simple relation for the highest angular momentum g.s. probability is found. Furthermore, it is suggested for the first time that the 0g.s. dominance in boson systems and in even-fermion systems is given by two-body interactions with specific features.

  11. Optical properties of azobenzene-functionalized self-assembled monolayers: Intermolecular coupling and many-body interactions

    Science.gov (United States)

    Cocchi, Caterina; Moldt, Thomas; Gahl, Cornelius; Weinelt, Martin; Draxl, Claudia

    2016-12-01

    In a joint theoretical and experimental work, the optical properties of azobenzene-functionalized self-assembled monolayers (SAMs) are studied at different molecular packing densities. Our results, based on density-functional and many-body perturbation theory, as well as on differential reflectance (DR) spectroscopy, shed light on the microscopic mechanisms ruling photo-absorption in these systems. While the optical excitations are intrinsically excitonic in nature, regardless of the molecular concentration, in densely packed SAMs intermolecular coupling and local-field effects are responsible for a sizable weakening of the exciton binding strength. Through a detailed analysis of the character of the electron-hole pairs, we show that distinct excitations involved in the photo-isomerization at low molecular concentrations are dramatically broadened by intermolecular interactions. Spectral shifts in the calculated DR spectra are in good agreement with the experimental results. Our findings represent an important step forward to rationalize the excited-state properties of these complex materials.

  12. Toward transferable interatomic van der Waals potentials: The role of multipole electrostatics and many-body dispersion without electrons

    CERN Document Server

    Bereau, Tristan

    2014-01-01

    We estimate polarizabilities of atoms in molecules without electron density, using a Voronoi partitioning approach instead. The resulting atomic dispersion coefficients are calculated, as well as many-body dispersion effects on intermolecular potential energies. We also estimate contributions from multipole electrostatics and compare them to dispersion. We assess the performance of the resulting intermolecular potential from dispersion and electrostatics for more than 1,300 neutral and charged, small organic molecular dimers. Applications to water clusters, the benzene crystal, the anti-cancer drug ellipticine---intercalated between two Watson-Crick DNA base pairs, as well as six macro-molecular host-guest complexes highlight the potential of this method and help to identify points of future improvement. Overall, the method achieves an accuracy well within sophisticated empirical force fields, such as OPLS and Amber FF03, while exhibiting a simple parametrization protocol without the need for experimental inp...

  13. Correlated Band Structure of a Transition Metal Oxide ZnO Obtained from a Many-Body Wave Function Theory

    Science.gov (United States)

    Ochi, Masayuki; Arita, Ryotaro; Tsuneyuki, Shinji

    2017-01-01

    Obtaining accurate band structures of correlated solids has been one of the most important and challenging problems in first-principles electronic structure calculation. There have been promising recent active developments of wave function theory for condensed matter, but its application to band-structure calculation remains computationally expensive. In this Letter, we report the first application of the biorthogonal transcorrelated (BITC) method: self-consistent, free from adjustable parameters, and systematically improvable many-body wave function theory, to solid-state calculations with d electrons: wurtzite ZnO. We find that the BITC band structure better reproduces the experimental values of the gaps between the bands with different characters than several other conventional methods. This study paves the way for reliable first-principles calculations of the properties of strongly correlated materials.

  14. Ultra-sensitive pressure dependence of bandgap of rutile-GeO{sub 2} revealed by many body perturbation theory

    Energy Technology Data Exchange (ETDEWEB)

    Samanta, Atanu; Singh, Abhishek K. [Materials Research Centre, Indian Institute of Science, Bangalore 560012 (India); Jain, Manish [Department of Physics, Indian Institute of Science, Bangalore 560012 (India)

    2015-08-14

    The reported values of bandgap of rutile GeO{sub 2} calculated by the standard density functional theory within local-density approximation (LDA)/generalized gradient approximation (GGA) show a wide variation (∼2 eV), whose origin remains unresolved. Here, we investigate the reasons for this variation by studying the electronic structure of rutile-GeO{sub 2} using many-body perturbation theory within the GW framework. The bandgap as well as valence bandwidth at Γ-point of rutile phase shows a strong dependence on volume change, which is independent of bandgap underestimation problem of LDA/GGA. This strong dependence originates from a change in hybridization among O-p and Ge-(s and p) orbitals. Furthermore, the parabolic nature of first conduction band along X-Γ-M direction changes towards a linear dispersion with volume expansion.

  15. Exact exponential function solution of the generalized Langevin equation for autocorrelation functions of many-body systems.

    Science.gov (United States)

    Barocchi, Fabrizio; Bafile, Ubaldo; Sampoli, Marco

    2012-02-01

    We show that an exact solution of the generalized Langevin equation (GLE) for the autocorrelations of a many-body classical system can be given in an exponential functionality (EF) form. As a consequence, the power spectrum of the correlation has a Lorentzian functionality, i.e., is represented by an infinite sum of Lorentzian functions corresponding to the eigenmodes of the considered correlation. By means of the simple derivation of the GLE by M. H. Lee [Phys. Rev. B 26, 2547 (1982)], we also show that, in practical cases of interest to experimental spectroscopies, possible approximations of the EF are related to a reduction of the relevant dynamical variables via a restriction of the dimensions of the orthogonalized space onto which the dynamics of the system is projected.

  16. Enhanced many-body effects in 2- and 1-dimensional ZnO structures: a Green's function perturbation theory study.

    Science.gov (United States)

    Wei, Wei; Dai, Ying; Huang, Baibiao; Jacob, Timo

    2013-10-14

    In order to study many-body effects in ZnO structures with reduced-dimensionality, electronic and optical absorption properties of ZnO monolayer and armchair ZnO nanoribbons (AZnONRs) are studied by means of Green's function perturbation theory using the GW+Bethe-Salpeter equation approach. In both ZnO monolayer and AZnONRs, as a consequence of enhanced quantum confinement, the quasi-particle corrections are significant and the optical absorption properties are dominated by strong excitonic effects with considerable binding energies (1-2 eV) assigned to the lowest-energy bound excitons. It reveals that inclusion of excitonic effects, which are neglected in calculations at single-particle approximation, is crucial to qualitatively and quantitatively describe the optical properties of such materials with reduced-dimensionality.

  17. Many-body correlation effects in the spatially separated electron and hole layers in the coupled quantum wells

    Energy Technology Data Exchange (ETDEWEB)

    Babichenko, V.S. [RRC Kurchatov Institute, Kurchatov Sq., 1, 123182 Moscow (Russian Federation); Polishchuk, I.Ya., E-mail: iyppolishchuk@gmail.com [RRC Kurchatov Institute, Kurchatov Sq., 1, 123182 Moscow (Russian Federation); Moscow Institute of Physics and Technology, 141700, 9, Institutskii per., Dolgoprudny, Moscow Region (Russian Federation)

    2014-11-15

    The many-body correlation effects in the spatially separated electron and hole layers in the coupled quantum wells are investigated. A special case of the many-component electron–hole system is considered. It is shown that if the hole mass is much greater than the electron mass, the negative correlation energy is mainly determined by the holes. The ground state of the system is found to be the 2D electron–hole liquid with the energy smaller than the exciton phase. It is shown that the system decays into the spatially separated neutral electron–hole drops if the initially created charge density in the layers is smaller than the certain critical value n{sub eq}.

  18. Electronic and optical properties of a metal-organic framework with ab initio many-body perturbation theory

    Science.gov (United States)

    Berland, Kristian; Lee, Kyuho; Sharifzadeh, Sahar; Neaton, Jeffrey B.

    2015-03-01

    With their unprecedented surface area, and their structural and chemical tunability, metal-organic frameworks (MOFs) are being thoroughly explored for applications related to gas storage. Less studied are their electronic, excited-state, and optical properties. Here we explored such properties of Mg-MOF-74 using a combination of density functional theory (DFT) and many-body perturbation theory (MBPT) within the GW approximation and the Bethe-Salpeter equation (BSE) approach. The near-gap electronic conduction states were found to fall into two distinct categories: molecular-like and 1d-dispersive. Further, using the BSE approach, we predict a strongly anisotropic absorption spectrum, which we link to the nature of its strongly-bound excitons. Our calculations are found to be in good agreement with experimental absorption spectra, validating our theoretical approach. This work is supported by Chalmers Area of Advance: Materials, Vetenskapsradet, DOE, and computational resources provided by NERSC.

  19. Combining the Many-Body GW Formalism with Classical Polarizable Models: Insights on the Electronic Structure of Molecular Solids.

    Science.gov (United States)

    Li, Jing; D'Avino, Gabriele; Duchemin, Ivan; Beljonne, David; Blase, Xavier

    2016-07-21

    We present an original hybrid QM/MM scheme merging the many-body Green's function GW formalism with classical discrete polarizable models and its application to the paradigmatic case of a pentacene crystal. Our calculated transport gap is found to be in excellent agreement with reference periodic bulk GW calculations, together with properly parametrized classical microelectrostatic calculations, and with photoionization measurements at crystal surfaces. More importantly, we prove that the gap is insensitive to the partitioning of pentacene molecules in QM and MM subsystems, as a result of the mutual compensation of quantum and classical polarizabilities, clarifying the relation between polarization energy and delocalization. The proposed hybrid method offers a computationally attractive strategy to compute the full spectrum of charged excitations in complex molecular environments, accounting for both QM and MM contributions to the polarization energy, a crucial requirement in the limit of large QM subsystems.

  20. Bound states of a negative test charge due to many-body effects in the two-dimensional electron gas

    Science.gov (United States)

    Ghazali, A.; Gold, A.

    1995-12-01

    Bound states of a negative test electron in the low-density regime of the two-dimensional electron gas are obtained when many-body effects (exchange and correlation) are incorporated in the screening function via the local-field correction. Using the Green's-function method and a variational method we determine the energies and the wave functions of the ground state and the excited states as functions of the electron density. For high electron density no bound state is found. Below a critical density the number and the energy of bound states increase with decreasing electron density. The ground state is described by the wave function ψ2s~r exp(-r/α).

  1. Renormalized Cosmological Perturbation Theory

    CERN Document Server

    Crocce, M

    2006-01-01

    We develop a new formalism to study nonlinear evolution in the growth of large-scale structure, by following the dynamics of gravitational clustering as it builds up in time. This approach is conveniently represented by Feynman diagrams constructed in terms of three objects: the initial conditions (e.g. perturbation spectrum), the vertex (describing non-linearities) and the propagator (describing linear evolution). We show that loop corrections to the linear power spectrum organize themselves into two classes of diagrams: one corresponding to mode-coupling effects, the other to a renormalization of the propagator. Resummation of the latter gives rise to a quantity that measures the memory of perturbations to initial conditions as a function of scale. As a result of this, we show that a well-defined (renormalized) perturbation theory follows, in the sense that each term in the remaining mode-coupling series dominates at some characteristic scale and is subdominant otherwise. This is unlike standard perturbatio...

  2. Compressive Spectral Renormalization Method

    CERN Document Server

    Bayindir, Cihan

    2016-01-01

    In this paper a novel numerical scheme for finding the sparse self-localized states of a nonlinear system of equations with missing spectral data is introduced. As in the Petviashivili's and the spectral renormalization method, the governing equation is transformed into Fourier domain, but the iterations are performed for far fewer number of spectral components (M) than classical versions of the these methods with higher number of spectral components (N). After the converge criteria is achieved for M components, N component signal is reconstructed from M components by using the l1 minimization technique of the compressive sampling. This method can be named as compressive spectral renormalization (CSRM) method. The main advantage of the CSRM is that, it is capable of finding the sparse self-localized states of the evolution equation(s) with many spectral data missing.

  3. Sp(2) Renormalization

    CERN Document Server

    Lavrov, Peter M

    2010-01-01

    The renormalization of general gauge theories on flat and curved space-time backgrounds is considered within the Sp(2)-covariant quantization method. We assume the existence of a gauge-invariant and diffeomorphism invariant regularization. Using the Sp(2)-covariant formalism one can show that the theory possesses gauge invariant and diffeomorphism invariant renormalizability to all orders in the loop expansion and the extended BRST symmetry after renormalization is preserved. The advantage of the Sp(2)-method compared to the standard Batalin-Vilkovisky approach is that, in reducible theories, the structure of ghosts and ghosts for ghosts and auxiliary fields is described in terms of irreducible representations of the Sp(2) group. This makes the presentation of solutions to the master equations in more simple and systematic way because they are Sp(2)- scalars.

  4. Sp(2) renormalization

    Energy Technology Data Exchange (ETDEWEB)

    Lavrov, Peter M., E-mail: lavrov@tspu.edu.r [Department of Mathematical Analysis, Tomsk State Pedagogical University, Kievskaya St. 60, Tomsk 634061 (Russian Federation)

    2011-08-11

    The renormalization of general gauge theories on flat and curved space-time backgrounds is considered within the Sp(2)-covariant quantization method. We assume the existence of a gauge-invariant and diffeomorphism invariant regularization. Using the Sp(2)-covariant formalism one can show that the theory possesses gauge-invariant and diffeomorphism invariant renormalizability to all orders in the loop expansion and the extended BRST-symmetry after renormalization is preserved. The advantage of the Sp(2) method compared to the standard Batalin-Vilkovisky approach is that, in reducible theories, the structure of ghosts and ghosts for ghosts and auxiliary fields is described in terms of irreducible representations of the Sp(2) group. This makes the presentation of solutions to the master equations in more simple and systematic way because they are Sp(2)-scalars.

  5. Renormalizing Entanglement Distillation.

    Science.gov (United States)

    Waeldchen, Stephan; Gertis, Janina; Campbell, Earl T; Eisert, Jens

    2016-01-15

    Entanglement distillation refers to the task of transforming a collection of weakly entangled pairs into fewer highly entangled ones. It is a core ingredient in quantum repeater protocols, which are needed to transmit entanglement over arbitrary distances in order to realize quantum key distribution schemes. Usually, it is assumed that the initial entangled pairs are identically and independently distributed and are uncorrelated with each other, an assumption that might not be reasonable at all in any entanglement generation process involving memory channels. Here, we introduce a framework that captures entanglement distillation in the presence of natural correlations arising from memory channels. Conceptually, we bring together ideas from condensed-matter physics-ideas from renormalization and matrix-product states and operators-with those of local entanglement manipulation, Markov chain mixing, and quantum error correction. We identify meaningful parameter regions for which we prove convergence to maximally entangled states, arising as the fixed points of a matrix-product operator renormalization flow.

  6. Force field development for actinyl ions via quantum mechanical calculations: an approach to account for many body solvation effects.

    Science.gov (United States)

    Rai, Neeraj; Tiwari, Surya P; Maginn, Edward J

    2012-09-06

    Advances in computational algorithms and methodologies make it possible to use highly accurate quantum mechanical calculations to develop force fields (pair-wise additive intermolecular potentials) for condensed phase simulations. Despite these advances, this approach faces numerous hurdles for the case of actinyl ions, AcO2(n+) (high-oxidation-state actinide dioxo cations), mainly due to the complex electronic structure resulting from an interplay of s, p, d, and f valence orbitals. Traditional methods use a pair of molecules (“dimer”) to generate a potential energy surface (PES) for force field parametrization based on the assumption that many body polarization effects are negligible. We show that this is a poor approximation for aqueous phase uranyl ions and present an alternative approach for the development of actinyl ion force fields that includes important many body solvation effects. Force fields are developed for the UO2(2+) ion with the SPC/Fw, TIP3P, TIP4P, and TIP5P water models and are validated by carrying out detailed molecular simulations on the uranyl aqua ion, one of the most characterized actinide systems. It is shown that the force fields faithfully reproduce available experimental structural data and hydration free energies. Failure to account for solvation effects when generating PES leads to overbinding between UO2(2+) and water, resulting in incorrect hydration free energies and coordination numbers. A detailed analysis of arrangement of water molecules in the first and second solvation shell of UO2(2+) is presented. The use of a simple functional form involving the sum of Lennard-Jones + Coulomb potentials makes the new force field compatible with a large number of available molecular simulation engines and common force fields.

  7. Renormalizing Partial Differential Equations

    OpenAIRE

    Bricmont, J.; Kupiainen, A.

    1994-01-01

    In this review paper, we explain how to apply Renormalization Group ideas to the analysis of the long-time asymptotics of solutions of partial differential equations. We illustrate the method on several examples of nonlinear parabolic equations. We discuss many applications, including the stability of profiles and fronts in the Ginzburg-Landau equation, anomalous scaling laws in reaction-diffusion equations, and the shape of a solution near a blow-up point.

  8. Holographic renormalization and supersymmetry

    Science.gov (United States)

    Genolini, Pietro Benetti; Cassani, Davide; Martelli, Dario; Sparks, James

    2017-02-01

    Holographic renormalization is a systematic procedure for regulating divergences in observables in asymptotically locally AdS spacetimes. For dual boundary field theories which are supersymmetric it is natural to ask whether this defines a supersymmetric renormalization scheme. Recent results in localization have brought this question into sharp focus: rigid supersymmetry on a curved boundary requires specific geometric structures, and general arguments imply that BPS observables, such as the partition function, are invariant under certain deformations of these structures. One can then ask if the dual holographic observables are similarly invariant. We study this question in minimal N = 2 gauged supergravity in four and five dimensions. In four dimensions we show that holographic renormalization precisely reproduces the expected field theory results. In five dimensions we find that no choice of standard holographic counterterms is compatible with supersymmetry, which leads us to introduce novel finite boundary terms. For a class of solutions satisfying certain topological assumptions we provide some independent tests of these new boundary terms, in particular showing that they reproduce the expected VEVs of conserved charges.

  9. Electronic structure and bond length dependence of the effective valence shell Hamiltonian of S2 as studied by quasidegenerate many-body perturbation theory

    Science.gov (United States)

    Wang, Xiao-Chuan; Freed, Karl F.

    1987-03-01

    The effective valence shell Hamiltonian (Hv) of S2 is calculated as a function of internuclear distance using quasidegenerate many-body perturbation theory with the full valence space spanned by eight valence orbitals. Calculated potential curves and excitation energies for several valence states are in good agreement with experiment and are compared with configuration interaction calculations using the same primitive basis. In order to test assumptions of semiempirical theories, we also perform a more approximate calculation of Hv in which the valence space is constructed as the union of the atomic valence spaces with the atomic orbitals taken from atomic SCF calculations. A new and important feature of this approximate, correlated Hv is the use of optimized valence and excited orbitals as determined from a constrained SCF procedure. The matrix elements of this approximate, correlated Hv are transformed to the original nonorthogonal atomic valence basis, and their bond length dependences are fit with simple analytical functions. Some calculated Hv matrix elements agree with the forms commonly postulated for semiempirical integrals, while others display quite different behavior. An example of the latter are the one-center, two-electron integrals which depend significantly on bond length in marked contrast to semiempirical theories which assume them to be bond length independent.

  10. Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: insights from TD-DFT and many-body perturbation theory (part II).

    Science.gov (United States)

    Hoffmann, Alexander; Rohrmüller, Martin; Jesser, Anton; dos Santos Vieira, Ines; Schmidt, Wolf Gero; Herres-Pawlis, Sonja

    2014-11-05

    Ground- and excited-state properties of copper(II) charge-transfer systems have been investigated starting from density-functional calculations with particular emphasis on the role of (i) the exchange and correlation functional, (ii) the basis set, (iii) solvent effects, and (iv) the treatment of dispersive interactions. Furthermore (v), the applicability of TD-DFT to excitations of copper(II) bis(chelate) charge-transfer systems is explored by performing many-body perturbation theory (GW + BSE), independent-particle approximation and ΔSCF calculations for a small model system that contains simple guanidine and imine groups. These results show that DFT and TD-DFT in particular in combination with hybrid functionals are well suited for the description of the structural and optical properties, respectively, of copper(II) bis(chelate) complexes. Furthermore, it is found an accurate theoretical geometrical description requires the use of dispersion correction with Becke-Johnson damping and triple-zeta basis sets while solvent effects are small. The hybrid functionals B3LYP and TPSSh yielded best performance. The optical description is best with B3LYP, whereby heavily mixed molecular transitions of MLCT and LLCT character are obtained which can be more easily understood using natural transition orbitals. An natural bond orbital analysis sheds light on the donor properties of the different donor functions and the intraguanidine stabilization during coordination to copper(I) and (II).

  11. Relativistic Magnetohydrodynamics: Renormalized eigenvectors and full wave decomposition Riemann solver

    CERN Document Server

    Anton, L; Marti, J M; Ibanez, J M; Aloy, M A; Mimica, P

    2009-01-01

    We obtain renormalized sets of right and left eigenvectors of the flux vector Jacobians of the relativistic MHD equations, which are regular and span a complete basis in any physical state including degenerate ones. The renormalization procedure relies on the characterization of the degeneracy types in terms of the normal and tangential components of the magnetic field to the wavefront in the fluid rest frame. Proper expressions of the renormalized eigenvectors in conserved variables are obtained through the corresponding matrix transformations. Our work completes previous analysis that present different sets of right eigenvectors for non-degenerate and degenerate states, and can be seen as a relativistic generalization of earlier work performed in classical MHD. Based on the full wave decomposition (FWD) provided by the the renormalized set of eigenvectors in conserved variables, we have also developed a linearized (Roe-type) Riemann solver. Extensive testing against one- and two-dimensional standard numeric...

  12. Combining symmetry breaking and restoration with configuration interaction: A highly accurate many-body scheme applied to the pairing Hamiltonian

    Science.gov (United States)

    Ripoche, J.; Lacroix, D.; Gambacurta, D.; Ebran, J.-P.; Duguet, T.

    2017-01-01

    Background: Ab initio many-body methods have been developed over the past ten years to address mid-mass nuclei. In their best current level of implementation, their accuracy is of the order of a few percent error on the ground-state correlation energy. Recently implemented variants of these methods are operating a breakthrough in the description of medium-mass open-shell nuclei at a polynomial computational cost while putting state-of-the-art models of internucleon interactions to the test. Purpose: As progress in the design of internucleon interactions is made, and as questions one wishes to answer are refined in connection with increasingly available experimental data, further efforts must be made to tailor many-body methods that can reach an even higher precision for an even larger number of observable quantum states or nuclei. The objective of the present work is to contribute to such a quest by designing and testing a new many-body scheme. Methods: We formulate a truncated configuration-interaction method that consists of diagonalizing the Hamiltonian in a highly truncated subspace of the total N -body Hilbert space. The reduced Hilbert space is generated via the particle-number projected BCS state along with projected seniority-zero two- and four-quasiparticle excitations. Furthermore, the extent by which the underlying BCS state breaks U(1 ) symmetry is optimized in the presence of the projected two- and four-quasiparticle excitations. This constitutes an extension of the so-called restricted variation after projection method in use within the frame of multireference energy density functional calculations. The quality of the newly designed method is tested against exact solutions of the so-called attractive pairing Hamiltonian problem. Results: By construction, the method reproduces exact results for N =2 and N =4 . For N =(8 ,16 ,20 ) , the error in the ground-state correlation energy is less than (0.006%, 0.1%, 0.15%) across the entire range of

  13. Controlling many-body states by the electric-field effect in a two-dimensional material.

    Science.gov (United States)

    Li, L J; O'Farrell, E C T; Loh, K P; Eda, G; Özyilmaz, B; Castro Neto, A H

    2016-01-14

    To understand the complex physics of a system with strong electron-electron interactions, the ideal is to control and monitor its properties while tuning an external electric field applied to the system (the electric-field effect). Indeed, complete electric-field control of many-body states in strongly correlated electron systems is fundamental to the next generation of condensed matter research and devices. However, the material must be thin enough to avoid shielding of the electric field in the bulk material. Two-dimensional materials do not experience electrical screening, and their charge-carrier density can be controlled by gating. Octahedral titanium diselenide (1T-TiSe2) is a prototypical two-dimensional material that reveals a charge-density wave (CDW) and superconductivity in its phase diagram, presenting several similarities with other layered systems such as copper oxides, iron pnictides, and crystals of rare-earth elements and actinide atoms. By studying 1T-TiSe2 single crystals with thicknesses of 10 nanometres or less, encapsulated in two-dimensional layers of hexagonal boron nitride, we achieve unprecedented control over the CDW transition temperature (tuned from 170 kelvin to 40 kelvin), and over the superconductivity transition temperature (tuned from a quantum critical point at 0 kelvin up to 3 kelvin). Electrically driving TiSe2 over different ordered electronic phases allows us to study the details of the phase transitions between many-body states. Observations of periodic oscillations of magnetoresistance induced by the Little-Parks effect show that the appearance of superconductivity is directly correlated with the spatial texturing of the amplitude and phase of the superconductivity order parameter, corresponding to a two-dimensional matrix of superconductivity. We infer that this superconductivity matrix is supported by a matrix of incommensurate CDW states embedded in the commensurate CDW states. Our results show that spatially

  14. Renormalization conditions and non-diagrammatic approach to renormalizations

    OpenAIRE

    Faizullaev, B. A.; Garnov, S. A.

    1996-01-01

    The representation of the bare parameters of Lagrangian in terms of total vertex Green's functions is used to obtain the general form of renormalization conditions. In the framework of this approach renormalizations can be carried out without treatment to Feynman diagrams.

  15. Effects of the interplay between initial state and Hamiltonian on the thermalization of isolated quantum many-body systems.

    Science.gov (United States)

    Torres-Herrera, E J; Santos, Lea F

    2013-10-01

    We explore the role of the initial state on the onset of thermalization in isolated quantum many-body systems after a quench. The initial state is an eigenstate of an initial Hamiltonian H(I) and it evolves according to a different final Hamiltonian H(F). If the initial state has a chaotic structure with respect to H(F), i.e., if it fills the energy shell ergodically, thermalization is certain to occur. This happens when H(I) is a full random matrix, because its states projected onto H(F), are fully delocalized. The results for the observables then agree with those obtained with thermal states at infinite temperature. However, finite real systems with few-body interactions, as the ones considered here, are deprived of fully extended eigenstates, even when described by a nonintegrable Hamiltonian. We examine how the initial state delocalizes as it gets closer to the middle of the spectrum of H(F), causing the observables to approach thermal averages, be the models integrable or chaotic. Our numerical studies are based on initial states with energies that cover the entire lower half of the spectrum of one-dimensional Heisenberg spin-1/2 systems.

  16. Convergence of the Many-Body Expansion for Energy and Forces for Classical Polarizable Models in the Condensed Phase.

    Science.gov (United States)

    Demerdash, Omar; Head-Gordon, Teresa

    2016-08-09

    We analyze convergence of energies and forces for the AMOEBA classical polarizable model when evaluated as a many-body expansion (MBE) against the corresponding N-body parent potential in the context of a condensed-phase water simulation. This is in contrast to most MBE formulations based on quantum mechanics, which focus only on convergence of energies for gas-phase clusters. Using a single water molecule as a definition of a body, we find that truncation of the MBE at third order, 3-AMOEBA, captures direct polarization exactly and yields apparent good convergence of the mutual polarization energy. However, it renders large errors in the magnitude of polarization forces and requires at least fourth-order terms in the MBE to converge toward the parent potential gradient values. We can improve the convergence of polarization forces for 3-AMOEBA by embedding the polarization response of dimers and trimers within a complete representation of the fixed electrostatics of the entire system. We show that the electrostatic embedding formalism helps identify the specific configurations involving linear hydrogen-bonding arrangements that are poorly convergent at the 3-body level. By extending the definition of a body to be a large water cluster, we can reduce errors in forces to yield an approximate polarization model that is up to 10 times faster than the parent potential. The 3-AMOEBA model offers new ways to investigate how the properties of bulk water depend on the degree of connectivity in the liquid.

  17. The robustness of a many-body decoherence formula of Kay under changes in graininess and shape of the bodies

    CERN Document Server

    Abyaneh, V; Abyaneh, Varqa; Kay, Bernard S.

    2005-01-01

    In ``Decoherence of macroscopic closed systems within Newtonian quantum gravity'' (Kay B S 1998 Class. Quantum Grav. 15 L89-L98) it was argued that, given a many-body Schroedinger wave function \\psi(x_1,...,x_N) for the centre-of-mass degrees of freedom of a closed system of N identical uniform-mass balls of mass M and radius R, taking account of quantum gravitational effects and then tracing over the gravitational field amounts to multiplying the position-space density matrix \\rho(x_1,...,x_N; x_1',...,x_N')= \\psi(x_1,...,x_N)\\psi*(x_1',...,x_N') by a multiplicative factor, which, if the positions {x_1,...,x_N; x_1',...,x_N'} are all much further away from one another than R, is well-approximated by the product from 1 to N over I, J, K (I 0) of radius r with centres at the vertices of a cubic lattice of spacing a (assumed to be very much bigger than 2r) and side 2La we establish the bound 0.7(r/a)^{1/n}La < R_eff < 3.1(r/a)^{1/n} La.

  18. Frenkel and Charge-Transfer Excitations in Donor-acceptor Complexes from Many-Body Green's Functions Theory.

    Science.gov (United States)

    Baumeier, Björn; Andrienko, Denis; Rohlfing, Michael

    2012-08-14

    Excited states of donor-acceptor dimers are studied using many-body Green's functions theory within the GW approximation and the Bethe-Salpeter equation. For a series of prototypical small-molecule based pairs, this method predicts energies of local Frenkel and intermolecular charge-transfer excitations with the accuracy of tens of meV. Application to larger systems is possible and allowed us to analyze energy levels and binding energies of excitons in representative dimers of dicyanovinyl-substituted quarterthiophene and fullerene, a donor-acceptor pair used in state of the art organic solar cells. In these dimers, the transition from Frenkel to charge transfer excitons is endothermic and the binding energy of charge transfer excitons is still of the order of 1.5-2 eV. Hence, even such an accurate dimer-based description does not yield internal energetics favorable for the generation of free charges either by thermal energy or an external electric field. These results confirm that, for qualitative predictions of solar cell functionality, accounting for the explicit molecular environment is as important as the accurate knowledge of internal dimer energies.

  19. Many-body Systems Interacting via a Two-body Random Ensemble average energy of each angular momentum

    CERN Document Server

    Zhao, Y M; Yoshinaga, N

    2002-01-01

    In this paper, we discuss the regularities of energy of each angular momentum $I$ averaged over all the states for a fixed angular momentum (denoted as $\\bar{E}_I$'s) in many-body systems interacting via a two-body random ensemble. It is found that $\\bar{E}_I$'s with $I \\sim I_{min}$ (minimum of $I$) or $I_{max}$ have large probabilities (denoted as ${\\cal P}(I)$) to be the lowest, and that ${\\cal P}(I)$ is close to zero elsewhere. A simple argument based on the randomness of the two-particle cfp's is given. A compact trajectory of the energy $\\bar{E}_I$ vs. $I(I+1)$ is found to be robust. Regular fluctuations of the $P(I)$ (the probability of finding $I$ to be the ground state) and ${\\cal P}(I)$ of even fermions in a single-$j$ shell and boson systems are found to be reverse, and argued by the dimension fluctuation of the model space. Other regularities, such as why there are 2 or 3 sizable ${\\cal P}(I)$'s with $I\\sim I_{min}$ and ${\\cal P}(I) \\ll {\\cal P}(I_{max})$'s with $I\\sim I_{max}$, why the coefficien...

  20. Ab initio geometry and bright excitation of carotenoids: Quantum Monte Carlo and Many Body Green's Function Theory calculations on peridinin

    CERN Document Server

    Coccia, Emanuele; Guidoni, Leonardo

    2014-01-01

    In this letter we report the singlet ground state structure of the full carotenoid peridinin by means of variational Monte Carlo (VMC) calculations. The VMC relaxed geometry has an average bond length alternation of 0.1165(10) {\\AA}, larger than the values obtained by DFT (PBE, B3LYP and CAM-B3LYP) and shorter than that calculated at the Hartree-Fock (HF) level. TDDFT and EOM-CCSD calculations on a reduced peridinin model confirm the HOMO-LUMO major contribution of the Bu+-like (S2) bright excited state. Many Body Green's Function Theory (MBGFT) calculations of the vertical excitation energy of the Bu+-like state for the VMC structure (VMC/MBGFT) provide excitation energy of 2.62 eV, in agreement with experimental results in n-hexane (2.72 eV). The dependence of the excitation energy on the bond length alternation in the MBGFT and TDDFT calculations with different functionals is discussed.