Auxiliary-field quantum Monte Carlo methods in nuclei
Alhassid, Y
2016-01-01
Auxiliary-field quantum Monte Carlo methods enable the calculation of thermal and ground state properties of correlated quantum many-body systems in model spaces that are many orders of magnitude larger than those that can be treated by conventional diagonalization methods. We review recent developments and applications of these methods in nuclei using the framework of the configuration-interaction shell model.
An Auxiliary-Field Quantum Monte Carlo Study of the Chromium Dimer
Purwanto, Wirawan; Zhang, Shiwei; Krakauer, Henry
2014-01-01
The chromium dimer (Cr2) presents an outstanding challenge for many-body electronic structure methods. Its complicated nature of binding, with a formal sextuple bond and an unusual potential energy curve, is emblematic of the competing tendencies and delicate balance found in many strongly correlated materials. We present a near-exact calculation of the potential energy curve (PEC) and ground state properties of Cr2, using the auxiliary-field quantum Monte Carlo (AFQMC) method. Unconstrained,...
Entanglement and the fermion sign problem in auxiliary field quantum Monte Carlo simulations
Broecker, Peter; Trebst, Simon
2016-08-01
Quantum Monte Carlo simulations of fermions are hampered by the notorious sign problem whose most striking manifestation is an exponential growth of sampling errors with the number of particles. With the sign problem known to be an NP-hard problem and any generic solution thus highly elusive, the Monte Carlo sampling of interacting many-fermion systems is commonly thought to be restricted to a small class of model systems for which a sign-free basis has been identified. Here we demonstrate that entanglement measures, in particular the so-called Rényi entropies, can intrinsically exhibit a certain robustness against the sign problem in auxiliary-field quantum Monte Carlo approaches and possibly allow for the identification of global ground-state properties via their scaling behavior even in the presence of a strong sign problem. We corroborate these findings via numerical simulations of fermionic quantum phase transitions of spinless fermions on the honeycomb lattice at and below half filling.
Auxiliary-field quantum Monte Carlo calculations of the molybdenum dimer.
Purwanto, Wirawan; Zhang, Shiwei; Krakauer, Henry
2016-06-28
Chemical accuracy is difficult to achieve for systems with transition metal atoms. Third row transition metal atoms are particularly challenging due to strong electron-electron correlation in localized d-orbitals. The Cr2 molecule is an outstanding example, which we previously treated with highly accurate auxiliary-field quantum Monte Carlo (AFQMC) calculations [W. Purwanto et al., J. Chem. Phys. 142, 064302 (2015)]. Somewhat surprisingly, computational description of the isoelectronic Mo2 dimer has also, to date, been scattered and less than satisfactory. We present high-level theoretical benchmarks of the Mo2 singlet ground state (X(1)Σg (+)) and first triplet excited state (a(3)Σu (+)), using the phaseless AFQMC calculations. Extrapolation to the complete basis set limit is performed. Excellent agreement with experimental spectroscopic constants is obtained. We also present a comparison of the correlation effects in Cr2 and Mo2. PMID:27369514
Auxiliary-field quantum Monte Carlo calculations of the molybdenum dimer
Purwanto, Wirawan; Zhang, Shiwei; Krakauer, Henry
2016-06-01
Chemical accuracy is difficult to achieve for systems with transition metal atoms. Third row transition metal atoms are particularly challenging due to strong electron-electron correlation in localized d-orbitals. The Cr2 molecule is an outstanding example, which we previously treated with highly accurate auxiliary-field quantum Monte Carlo (AFQMC) calculations [W. Purwanto et al., J. Chem. Phys. 142, 064302 (2015)]. Somewhat surprisingly, computational description of the isoelectronic Mo2 dimer has also, to date, been scattered and less than satisfactory. We present high-level theoretical benchmarks of the Mo2 singlet ground state (X1Σg+) and first triplet excited state (a3Σu+), using the phaseless AFQMC calculations. Extrapolation to the complete basis set limit is performed. Excellent agreement with experimental spectroscopic constants is obtained. We also present a comparison of the correlation effects in Cr2 and Mo2.
An auxiliary-field quantum Monte Carlo study of the chromium dimer
Energy Technology Data Exchange (ETDEWEB)
Purwanto, Wirawan, E-mail: wirawan0@gmail.com; Zhang, Shiwei; Krakauer, Henry [Department of Physics, College of William and Mary, Williamsburg, Virginia 23187-8795 (United States)
2015-02-14
The chromium dimer (Cr{sub 2}) presents an outstanding challenge for many-body electronic structure methods. Its complicated nature of binding, with a formal sextuple bond and an unusual potential energy curve (PEC), is emblematic of the competing tendencies and delicate balance found in many strongly correlated materials. We present an accurate calculation of the PEC and ground state properties of Cr{sub 2}, using the auxiliary-field quantum Monte Carlo (AFQMC) method. Unconstrained, exact AFQMC calculations are first carried out for a medium-sized but realistic basis set. Elimination of the remaining finite-basis errors and extrapolation to the complete basis set limit are then achieved with a combination of phaseless and exact AFQMC calculations. Final results for the PEC and spectroscopic constants are in excellent agreement with experiment.
Auxiliary-field quantum Monte Carlo calculations of the molybdenum dimer
Purwanto, Wirawan; Krakauer, Henry
2016-01-01
Chemical accuracy is difficult to achieve for systems with transition metal atoms. Third row transition metal atoms are particularly challenging due to strong electron-electron correlation in localized d-orbitals. The Cr2 molecule is an outstanding example, which we previously treated with highly accurate auxiliary-field quantum Monte Carlo (AFQMC) calculations [Purwanto et al., J. Chem. Phys. 142, 064302 (2015)]. Somewhat surprisingly, computational description of the isoelectronic Mo2 dimer has also, to date, been scattered and less than satisfactory. We present high-level theoretical benchmarks of the Mo2 singlet ground state ($X ^1\\Sigma_g^+$) and first triplet excited state ($a ^3\\Sigma_u^+$), using the phaseless AFQMC calculations. Extrapolation to the complete basis set limit is performed. Excellent agreement with experimental spectroscopic constants is obtained. We also present a comparison of the correlation effects in Cr2 and Mo2.
An Auxiliary-Field Quantum Monte Carlo Study of the Chromium Dimer
Purwanto, Wirawan; Krakauer, Henry
2014-01-01
The chromium dimer (Cr2) presents an outstanding challenge for many-body electronic structure methods. Its complicated nature of binding, with a formal sextuple bond and an unusual potential energy curve, is emblematic of the competing tendencies and delicate balance found in many strongly correlated materials. We present a near-exact calculation of the potential energy curve (PEC) and ground state properties of Cr2, using the auxiliary-field quantum Monte Carlo (AFQMC) method. Unconstrained, exact AFQMC calculations are first carried out for a medium-sized but realistic basis set. Elimination of the remaining finite-basis errors and extrapolation to the complete basis set (CBS) limit is then achieved with a combination of phaseless and exact AFQMC calculations. Final results for the PEC and spectroscopic constants are in excellent agreement with experiment.
Auxiliary-field based trial wave functions in quantum Monte Carlo simulations
Chang, Chia-Chen; Rubenstein, Brenda; Morales, Miguel
We propose a simple scheme for generating correlated multi-determinant trial wave functions for quantum Monte Carlo algorithms. The method is based on the Hubbard-Stratonovich transformation which decouples a two-body Jastrow-type correlator into one-body projectors coupled to auxiliary fields. We apply the technique to generate stochastic representations of the Gutzwiller wave function, and present benchmark resuts for the ground state energy of the Hubbard model in one dimension. Extensions of the proposed scheme to chemical systems will also be discussed. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344, 15-ERD-013.
Auxiliary-Field Quantum Monte Carlo Simulations of Neutron Matter in Chiral Effective Field Theory
Wlazłowski, G; Moroz, S; Bulgac, A; Roche, K J
2014-01-01
We present variational Monte Carlo calculations of the neutron matter equation of state using chiral nuclear interactions. The ground-state wavefunction of neutron matter, containing non-perturbative many-body correlations, is obtained from auxiliary-field quantum Monte Carlo simulations of up to about 340 neutrons interacting on a 10^3 discretized lattice. The evolution Hamiltonian is chosen to be attractive and spin-independent in order to avoid the fermion sign problem and is constructed to best reproduce broad features of chiral nuclear forces. This is facilitated by choosing a lattice spacing of 1.5 fm, corresponding to a momentum-space cutoff of 414 MeV/c, a resolution scale at which strongly repulsive features of nuclear two-body forces are suppressed. Differences between the evolution potential and the full chiral nuclear interaction are then treated perturbatively. Our results for the equation of state are compared to previous quantum Monte Carlo simulations which employed chiral two-body forces at n...
Purwanto, Wirawan; Al-Saidi, W. A.; Krakauer, Henry; Zhang, Shiwei
2007-01-01
The use of an approximate reference state wave function |Phi_r> in electronic many-body methods can break the spin symmetry of Born-Oppenheimer spin-independent Hamiltonians. This can result in significant errors, especially when bonds are stretched or broken. A simple spin-projection method is introduced for auxiliary-field quantum Monte Carlo (AFQMC) calculations, which yields spin-contamination-free results, even with a spin-contaminated |Phi_r>. The method is applied to the difficult F2 m...
Auxiliary-field quantum Monte Carlo study of first- and second-row post-d elements
Al-Saidi, W A; Zhang, S; Krakauer, Henry; Zhang, Shiwei
2006-01-01
A series of calculations for the first- and second-row post-d elements (Ga-Br and In-I) are presented using the phaseless auxiliary-field quantum Monte Carlo (AF QMC) method. This method is formulated in a Hilbert space defined by any chosen one-particle basis, and maps the many-body problem into a linear combination of independent-particle solutions with external auxiliary fields. The phase/sign problem is handled approximately by the phaseless formalism using a trial wave function, which in our calculations was chosen to be the Hartree-Fock solution. We used the consistent correlated basis sets of Peterson and coworkers, which employ a small core relativistic pseudopotential. The AF QMC results are compared with experiment and with those from density-functional (GGA and B3LYP) and coupled-cluster CCSD(T) calculations. The AF QMC total energies agree with CCSD(T) to within a few milli-hartrees across the systems and over several basis sets. The calculated atomic electron affinities, ionization energies, and ...
Qin, Mingpu; Zhang, Shiwei
2016-01-01
Ground state properties of the Hubbard model on a two-dimensional square lattice are studied by the auxiliary-field quantum Monte Carlo method. Accurate results for energy, double occupancy, effective hopping, magnetization, and momentum distribution are calculated for interaction strengths of U/t from 2 to 8, for a range of densities including half-filling and n = 0.3, 0.5, 0.6, 0.75, and 0.875. At half-filling, the results are numerically exact. Away from half-filling, the constrained path Monte Carlo method is employed to control the sign problem. Our results are obtained with several advances in the computational algorithm, which are described in detail. We discuss the advantages of generalized Hartree-Fock trial wave functions and its connection to pairing wave functions, as well as the interplay with different forms of Hubbard-Stratonovich decompositions. We study the use of different twist angle sets when applying the twist averaged boundary conditions. We propose the use of quasi-random sequences, whi...
Vitali, Ettore; Shi, Hao; Qin, Mingpu; Zhang, Shiwei
2016-08-01
We address the calculation of dynamical correlation functions for many fermion systems at zero temperature, using the auxiliary-field quantum Monte Carlo method. The two-dimensional Hubbard hamiltonian is used as a model system. Although most of the calculations performed here are for cases where the sign problem is absent, the discussions are kept general for applications to physical problems when the sign problem does arise. We study the use of twisted boundary conditions to improve the extrapolation of the results to the thermodynamic limit. A strategy is proposed to drastically reduce finite size effects relying on a minimization among the twist angles. This approach is demonstrated by computing the charge gap at half filling. We obtain accurate results showing the scaling of the gap with the interaction strength U in two dimensions, connecting to the scaling of the unrestricted Hartree-Fock method at small U and Bethe ansatz exact result in one dimension at large U . An alternative algorithm is then proposed to compute dynamical Green functions and correlation functions which explicitly varies the number of particles during the random walks in the manifold of Slater determinants. In dilute systems, such as ultracold Fermi gases, this algorithm enables calculations with much more favorable complexity, with computational cost proportional to basis size or the number of lattice sites.
Purwanto, Wirawan; Zhang, Shiwei; Krakauer, Henry
2008-01-01
We show that the recently developed phaseless auxiliary-field quantum Monte Carlo (AFQMC) method can be used to study excited states, providing an alternative to standard quantum chemistry methods. The phaseless AFQMC approach, whose computational cost scales as M^3-M^4 with system size M, has been shown to be among the most accurate many-body methods in ground state calculations. For excited states, prevention of collapse into the ground state and control of the Fermion sign/phase problem ar...
Purwanto, Wirawan; Krakauer, Henry
2009-01-01
We show that the recently developed phaseless auxiliary-field quantum Monte Carlo (AFQMC) method can be used to study excited states, providing an alternative to standard quantum chemistry methods. The phaseless AFQMC approach, whose computational cost scales as M^3-M^4 with system size M, has been shown to be among the most accurate many-body methods in ground state calculations. For excited states, prevention of collapse into the ground state and control of the Fermion sign/phase problem are accomplished by the approximate phaseless constraint with a trial wave function. Using the challenging C2 molecule as a test case, we calculate the potential energy curves of the ground and two low-lying singlet excited states. The trial wave function is obtained by truncating complete active space wave functions, with no further optimization. The phaseless AFQMC results using a small basis set are in good agreement with exact full configuration interaction calculations, while those using large basis sets are in good ag...
Stabilizing Canonical-Ensemble Calculations in the Auxiliary-Field Monte Carlo Method
Gilbreth, C N
2014-01-01
Quantum Monte Carlo methods are powerful techniques for studying strongly interacting Fermi systems. However, implementing these methods on computers with finite-precision arithmetic requires careful attention to numerical stability. In the auxiliary-field Monte Carlo (AFMC) method, low-temperature or large-model-space calculations require numerically stabilized matrix multiplication. When adapting methods used in the grand-canonical ensemble to the canonical ensemble of fixed particle number, the numerical stabilization increases the number of required floating-point operations for computing observables by a factor of the size of the single-particle model space, and thus can greatly limit the systems that can be studied. We describe an improved method for stabilizing canonical-ensemble calculations in AFMC that exhibits better scaling, and present numerical tests that demonstrate the accuracy and improved performance of the method.
Auxiliary field Monte-Carlo study of the QCD phase diagram at strong coupling
Ohnishi, Akira; Nakano, Takashi Z
2012-01-01
We investigate the QCD phase diagram in the strong coupling limit by using a newly developed auxiliary field Monte-Carlo (AFMC) method. Starting from an effective action in the leading order of the 1/g^2 and 1/d expansion with one species of unrooted staggered fermion, we solve the many-body problem exactly by introducing the auxiliary fields and integrating out the temporal links and quark fields. We have a sign problem in AFMC, which is different from the original one in finite density lattice QCD. For low momentum auxiliary field modes, a complex phase cancellation mechanism exists, and the sign problem is not serious on a small lattice. Compared with the mean field results, the transition temperature is found to be reduced by around 10 % and the hadron phase is found to be extended in the larger chemical potential direction by around 20 %, as observed in the monomer-dimer-polymer (MDP) simulations.
Loop quantum cosmology matter bounce reconstruction from F( R) gravity using an auxiliary field
Oikonomou, V. K.
2015-10-01
Using the reconstruction technique with an auxiliary field, we investigate which F( R) gravities can produce the matter bounce cosmological solutions. Owing to the specific functional form of the matter bounce Hubble parameter, the reconstruction technique leads, after some simplifications, to the same Hubble parameter as in the matter bounce scenario. Focusing the study to the large and small cosmic time t limits, we were able to find which F( R) gravities can generate the matter bounce Hubble parameter. In the case of small cosmic time limit, which corresponds to large curvature values, the F( R) gravity is F(R)˜ R+α R^2, which is an inflation generating gravity, and at small curvature, or equivalently, large cosmic time, the F( R) gravity generating the corresponding limit of the matter bounce Hubble parameter, is F(R)˜ 1/R, a gravity known to produce late-time acceleration. Thus we have the physically appealing picture in which a Jordan frame F( R) gravity that imitates the matter bounce solution at large and small curvatures, can generate Starobinsky inflation and late-time acceleration. Moreover, the scale factor corresponding to the reconstruction technique coincides almost completely to the matter bounce scenario scale factor, when considered in the aforementioned limiting curvature cases. This is scrutinized in detail, in order to examine the validity of the reconstruction method in these limiting cases, and according to our analysis, exact agreement is achieved.
Novel Quantum Monte Carlo Approaches for Quantum Liquids
Rubenstein, Brenda M.
Quantum Monte Carlo methods are a powerful suite of techniques for solving the quantum many-body problem. By using random numbers to stochastically sample quantum properties, QMC methods are capable of studying low-temperature quantum systems well beyond the reach of conventional deterministic techniques. QMC techniques have likewise been indispensible tools for augmenting our current knowledge of superfluidity and superconductivity. In this thesis, I present two new quantum Monte Carlo techniques, the Monte Carlo Power Method and Bose-Fermi Auxiliary-Field Quantum Monte Carlo, and apply previously developed Path Integral Monte Carlo methods to explore two new phases of quantum hard spheres and hydrogen. I lay the foundation for a subsequent description of my research by first reviewing the physics of quantum liquids in Chapter One and the mathematics behind Quantum Monte Carlo algorithms in Chapter Two. I then discuss the Monte Carlo Power Method, a stochastic way of computing the first several extremal eigenvalues of a matrix too memory-intensive to be stored and therefore diagonalized. As an illustration of the technique, I demonstrate how it can be used to determine the second eigenvalues of the transition matrices of several popular Monte Carlo algorithms. This information may be used to quantify how rapidly a Monte Carlo algorithm is converging to the equilibrium probability distribution it is sampling. I next present the Bose-Fermi Auxiliary-Field Quantum Monte Carlo algorithm. This algorithm generalizes the well-known Auxiliary-Field Quantum Monte Carlo algorithm for fermions to bosons and Bose-Fermi mixtures. Despite some shortcomings, the Bose-Fermi Auxiliary-Field Quantum Monte Carlo algorithm represents the first exact technique capable of studying Bose-Fermi mixtures of any size in any dimension. In Chapter Six, I describe a new Constant Stress Path Integral Monte Carlo algorithm for the study of quantum mechanical systems under high pressures. While
Quantum Monte Carlo Calculations in Solids with Downfolded Hamiltonians.
Ma, Fengjie; Purwanto, Wirawan; Zhang, Shiwei; Krakauer, Henry
2015-06-01
We present a combination of a downfolding many-body approach with auxiliary-field quantum Monte Carlo (AFQMC) calculations for extended systems. Many-body calculations operate on a simpler Hamiltonian which retains material-specific properties. The Hamiltonian is systematically improvable and allows one to dial, in principle, between the simplest model and the original Hamiltonian. As a by-product, pseudopotential errors are essentially eliminated using frozen orbitals constructed adaptively from the solid environment. The computational cost of the many-body calculation is dramatically reduced without sacrificing accuracy. Excellent accuracy is achieved for a range of solids, including semiconductors, ionic insulators, and metals. We apply the method to calculate the equation of state of cubic BN under ultrahigh pressure, and determine the spin gap in NiO, a challenging prototypical material with strong electron correlation effects. PMID:26196632
Quantum Monte Carlo diagonalization method as a variational calculation
Energy Technology Data Exchange (ETDEWEB)
Mizusaki, Takahiro; Otsuka, Takaharu [Tokyo Univ. (Japan). Dept. of Physics; Honma, Michio
1997-05-01
A stochastic method for performing large-scale shell model calculations is presented, which utilizes the auxiliary field Monte Carlo technique and diagonalization method. This method overcomes the limitation of the conventional shell model diagonalization and can extremely widen the feasibility of shell model calculations with realistic interactions for spectroscopic study of nuclear structure. (author)
MontePython: Implementing Quantum Monte Carlo using Python
J.K. Nilsen
2006-01-01
We present a cross-language C++/Python program for simulations of quantum mechanical systems with the use of Quantum Monte Carlo (QMC) methods. We describe a system for which to apply QMC, the algorithms of variational Monte Carlo and diffusion Monte Carlo and we describe how to implement theses methods in pure C++ and C++/Python. Furthermore we check the efficiency of the implementations in serial and parallel cases to show that the overhead using Python can be negligible.
Quantum Monte Carlo calculations of neutron matter with chiral three-body forces
Tews, I.; Gandolfi, S.; Gezerlis, A.; Schwenk, A.
2016-02-01
Chiral effective field theory (EFT) enables a systematic description of low-energy hadronic interactions with controlled theoretical uncertainties. For strongly interacting systems, quantum Monte Carlo (QMC) methods provide some of the most accurate solutions, but they require as input local potentials. We have recently constructed local chiral nucleon-nucleon (NN) interactions up to next-to-next-to-leading order (N2LO ). Chiral EFT naturally predicts consistent many-body forces. In this paper, we consider the leading chiral three-nucleon (3N) interactions in local form. These are included in auxiliary field diffusion Monte Carlo (AFDMC) simulations. We present results for the equation of state of neutron matter and for the energies and radii of neutron drops. In particular, we study the regulator dependence at the Hartree-Fock level and in AFDMC and find that present local regulators lead to less repulsion from 3N forces compared to the usual nonlocal regulators.
Quantum Monte Carlo calculations of two neutrons in finite volume
Klos, P.; Lynn, J. E.; Tews, I.; Gandolfi, S.; Gezerlis, A.; Hammer, H. -W.; Hoferichter, M.; Schwenk, A.
2016-01-01
Ab initio calculations provide direct access to the properties of pure neutron systems that are challenging to study experimentally. In addition to their importance for fundamental physics, their properties are required as input for effective field theories of the strong interaction. In this work, we perform auxiliary-field diffusion Monte Carlo calculations of the ground and first excited state of two neutrons in a finite box, considering a simple contact potential as well as chiral effectiv...
Frontiers of quantum Monte Carlo workshop: preface
International Nuclear Information System (INIS)
The introductory remarks, table of contents, and list of attendees are presented from the proceedings of the conference, Frontiers of Quantum Monte Carlo, which appeared in the Journal of Statistical Physics
Fast quantum Monte Carlo on a GPU
Lutsyshyn, Y
2013-01-01
We present a scheme for the parallelization of quantum Monte Carlo on graphical processing units, focusing on bosonic systems and variational Monte Carlo. We use asynchronous execution schemes with shared memory persistence, and obtain an excellent acceleration. Comparing with single core execution, GPU-accelerated code runs over x100 faster. The CUDA code is provided along with the package that is necessary to execute variational Monte Carlo for a system representing liquid helium-4. The program was benchmarked on several models of Nvidia GPU, including Fermi GTX560 and M2090, and the latest Kepler architecture K20 GPU. Kepler-specific optimization is discussed.
Quantum Monte Carlo calculations with chiral effective field theory interactions
Energy Technology Data Exchange (ETDEWEB)
Tews, Ingo
2015-10-12
The neutron-matter equation of state connects several physical systems over a wide density range, from cold atomic gases in the unitary limit at low densities, to neutron-rich nuclei at intermediate densities, up to neutron stars which reach supranuclear densities in their core. An accurate description of the neutron-matter equation of state is therefore crucial to describe these systems. To calculate the neutron-matter equation of state reliably, precise many-body methods in combination with a systematic theory for nuclear forces are needed. Chiral effective field theory (EFT) is such a theory. It provides a systematic framework for the description of low-energy hadronic interactions and enables calculations with controlled theoretical uncertainties. Chiral EFT makes use of a momentum-space expansion of nuclear forces based on the symmetries of Quantum Chromodynamics, which is the fundamental theory of strong interactions. In chiral EFT, the description of nuclear forces can be systematically improved by going to higher orders in the chiral expansion. On the other hand, continuum Quantum Monte Carlo (QMC) methods are among the most precise many-body methods available to study strongly interacting systems at finite densities. They treat the Schroedinger equation as a diffusion equation in imaginary time and project out the ground-state wave function of the system starting from a trial wave function by propagating the system in imaginary time. To perform this propagation, continuum QMC methods require as input local interactions. However, chiral EFT, which is naturally formulated in momentum space, contains several sources of nonlocality. In this Thesis, we show how to construct local chiral two-nucleon (NN) and three-nucleon (3N) interactions and discuss results of first QMC calculations for pure neutron systems. We have performed systematic auxiliary-field diffusion Monte Carlo (AFDMC) calculations for neutron matter using local chiral NN interactions. By
Quantum Monte Carlo calculations with chiral effective field theory interactions
International Nuclear Information System (INIS)
The neutron-matter equation of state connects several physical systems over a wide density range, from cold atomic gases in the unitary limit at low densities, to neutron-rich nuclei at intermediate densities, up to neutron stars which reach supranuclear densities in their core. An accurate description of the neutron-matter equation of state is therefore crucial to describe these systems. To calculate the neutron-matter equation of state reliably, precise many-body methods in combination with a systematic theory for nuclear forces are needed. Chiral effective field theory (EFT) is such a theory. It provides a systematic framework for the description of low-energy hadronic interactions and enables calculations with controlled theoretical uncertainties. Chiral EFT makes use of a momentum-space expansion of nuclear forces based on the symmetries of Quantum Chromodynamics, which is the fundamental theory of strong interactions. In chiral EFT, the description of nuclear forces can be systematically improved by going to higher orders in the chiral expansion. On the other hand, continuum Quantum Monte Carlo (QMC) methods are among the most precise many-body methods available to study strongly interacting systems at finite densities. They treat the Schroedinger equation as a diffusion equation in imaginary time and project out the ground-state wave function of the system starting from a trial wave function by propagating the system in imaginary time. To perform this propagation, continuum QMC methods require as input local interactions. However, chiral EFT, which is naturally formulated in momentum space, contains several sources of nonlocality. In this Thesis, we show how to construct local chiral two-nucleon (NN) and three-nucleon (3N) interactions and discuss results of first QMC calculations for pure neutron systems. We have performed systematic auxiliary-field diffusion Monte Carlo (AFDMC) calculations for neutron matter using local chiral NN interactions. By
Monte Carlo methods in AB initio quantum chemistry quantum Monte Carlo for molecules
Lester, William A; Reynolds, PJ
1994-01-01
This book presents the basic theory and application of the Monte Carlo method to the electronic structure of atoms and molecules. It assumes no previous knowledge of the subject, only a knowledge of molecular quantum mechanics at the first-year graduate level. A working knowledge of traditional ab initio quantum chemistry is helpful, but not essential.Some distinguishing features of this book are: Clear exposition of the basic theory at a level to facilitate independent study. Discussion of the various versions of the theory: diffusion Monte Carlo, Green's function Monte Carlo, and release n
Quantum Monte Carlo with Variable Spins
Melton, Cody A; Mitas, Lubos
2016-01-01
We investigate the inclusion of variable spins in electronic structure quantum Monte Carlo, with a focus on diffusion Monte Carlo with Hamiltonians that include spin-orbit interactions. Following our previous introduction of fixed-phase spin-orbit diffusion Monte Carlo (FPSODMC), we thoroughly discuss the details of the method and elaborate upon its technicalities. We present a proof for an upper-bound property for complex nonlocal operators, which allows for the implementation of T-moves to ensure the variational property. We discuss the time step biases associated with our particular choice of spin representation. Applications of the method are also presented for atomic and molecular systems. We calculate the binding energies and geometry of the PbH and Sn$_2$ molecules, as well as the electron affinities of the 6$p$ row elements in close agreement with experiments.
No-compromise reptation quantum Monte Carlo
International Nuclear Information System (INIS)
Since its publication, the reptation quantum Monte Carlo algorithm of Baroni and Moroni (1999 Phys. Rev. Lett. 82 4745) has been applied to several important problems in physics, but its mathematical foundations are not well understood. We show that their algorithm is not of typical Metropolis-Hastings type, and we specify conditions required for the generated Markov chain to be stationary and to converge to the intended distribution. The time-step bias may add up, and in many applications it is only the middle of a reptile that is the most important. Therefore, we propose an alternative, 'no-compromise reptation quantum Monte Carlo' to stabilize the middle of the reptile. (fast track communication)
Discovering correlated fermions using quantum Monte Carlo.
Wagner, Lucas K; Ceperley, David M
2016-09-01
It has become increasingly feasible to use quantum Monte Carlo (QMC) methods to study correlated fermion systems for realistic Hamiltonians. We give a summary of these techniques targeted at researchers in the field of correlated electrons, focusing on the fundamentals, capabilities, and current status of this technique. The QMC methods often offer the highest accuracy solutions available for systems in the continuum, and, since they address the many-body problem directly, the simulations can be analyzed to obtain insight into the nature of correlated quantum behavior. PMID:27518859
Discovering correlated fermions using quantum Monte Carlo
Wagner, Lucas K.; Ceperley, David M.
2016-09-01
It has become increasingly feasible to use quantum Monte Carlo (QMC) methods to study correlated fermion systems for realistic Hamiltonians. We give a summary of these techniques targeted at researchers in the field of correlated electrons, focusing on the fundamentals, capabilities, and current status of this technique. The QMC methods often offer the highest accuracy solutions available for systems in the continuum, and, since they address the many-body problem directly, the simulations can be analyzed to obtain insight into the nature of correlated quantum behavior.
Approaching Chemical Accuracy with Quantum Monte Carlo
Petruzielo, F R; Umrigar, C J
2012-01-01
A quantum Monte Carlo study of the atomization energies for the G2 set of molecules is presented. Basis size dependence of diffusion Monte Carlo atomization energies is studied with a single determinant Slater-Jastrow trial wavefunction formed from Hartree-Fock orbitals. With the largest basis set, the mean absolute deviation from experimental atomization energies for the G2 set is 3.0 kcal/mol. Optimizing the orbitals within variational Monte Carlo improves the agreement between diffusion Monte Carlo and experiment, reducing the mean absolute deviation to 2.1 kcal/mol. Moving beyond a single determinant Slater-Jastrow trial wavefunction, diffusion Monte Carlo with a small complete active space Slater-Jastrow trial wavefunction results in near chemical accuracy. In this case, the mean absolute deviation from experimental atomization energies is 1.2 kcal/mol. It is shown from calculations on systems containing phosphorus that the accuracy can be further improved by employing a larger active space.
Quantum Monte Carlo Simulations : Algorithms, Limitations and Applications
Raedt, H. De
1992-01-01
A survey is given of Quantum Monte Carlo methods currently used to simulate quantum lattice models. The formalisms employed to construct the simulation algorithms are sketched. The origin of fundamental (minus sign) problems which limit the applicability of the Quantum Monte Carlo approach is shown
Quantum Monte Carlo for vibrating molecules
International Nuclear Information System (INIS)
Quantum Monte Carlo (QMC) has successfully computed the total electronic energies of atoms and molecules. The main goal of this work is to use correlation function quantum Monte Carlo (CFQMC) to compute the vibrational state energies of molecules given a potential energy surface (PES). In CFQMC, an ensemble of random walkers simulate the diffusion and branching processes of the imaginary-time time dependent Schroedinger equation in order to evaluate the matrix elements. The program QMCVIB was written to perform multi-state VMC and CFQMC calculations and employed for several calculations of the H2O and C3 vibrational states, using 7 PES's, 3 trial wavefunction forms, two methods of non-linear basis function parameter optimization, and on both serial and parallel computers. In order to construct accurate trial wavefunctions different wavefunctions forms were required for H2O and C3. In order to construct accurate trial wavefunctions for C3, the non-linear parameters were optimized with respect to the sum of the energies of several low-lying vibrational states. In order to stabilize the statistical error estimates for C3 the Monte Carlo data was collected into blocks. Accurate vibrational state energies were computed using both serial and parallel QMCVIB programs. Comparison of vibrational state energies computed from the three C3 PES's suggested that a non-linear equilibrium geometry PES is the most accurate and that discrete potential representations may be used to conveniently determine vibrational state energies
Energy Technology Data Exchange (ETDEWEB)
Wu, Congjun; Zhang, Shou-Cheng; /Stanford U., Phys. Dept.
2010-01-15
Quantum Monte-Carlo (QMC) simulations involving fermions have the notorious sign problem. Some well-known exceptions of the auxiliary field QMC algorithm rely on the factorizibility of the fermion determinant. Recently, a fermionic QMC algorithm has been found in which the fermion determinant may not necessarily factorizable, but can instead be expressed as a product of complex conjugate pairs of eigenvalues, thus eliminating the sign problem for a much wider class of models. In this paper, we present general conditions for the applicability of this algorithm and point out that it is deeply related to the time reversal symmetry of the fermion matrix. We apply this method to various models of strongly correlated systems at all doping levels and lattice geometries, and show that many novel phases can be simulated without the sign problem.
Quantum Monte Carlo calculations of two neutrons in finite volume
Klos, P; Tews, I; Gandolfi, S; Gezerlis, A; Hammer, H -W; Hoferichter, M; Schwenk, A
2016-01-01
Ab initio calculations provide direct access to the properties of pure neutron systems that are challenging to study experimentally. In addition to their importance for fundamental physics, their properties are required as input for effective field theories of the strong interaction. In this work, we perform auxiliary-field diffusion Monte Carlo calculations of the ground and first excited state of two neutrons in a finite box, considering a simple contact potential as well as chiral effective field theory interactions. We compare the results against exact diagonalizations and present a detailed analysis of the finite-volume effects, whose understanding is crucial for determining observables from the calculated energies. Using the L\\"uscher formula, we extract the low-energy S-wave scattering parameters from ground- and excited-state energies for different box sizes.
Quantum Monte Carlo for vibrating molecules
Energy Technology Data Exchange (ETDEWEB)
Brown, W.R. [Univ. of California, Berkeley, CA (United States). Chemistry Dept.]|[Lawrence Berkeley National Lab., CA (United States). Chemical Sciences Div.
1996-08-01
Quantum Monte Carlo (QMC) has successfully computed the total electronic energies of atoms and molecules. The main goal of this work is to use correlation function quantum Monte Carlo (CFQMC) to compute the vibrational state energies of molecules given a potential energy surface (PES). In CFQMC, an ensemble of random walkers simulate the diffusion and branching processes of the imaginary-time time dependent Schroedinger equation in order to evaluate the matrix elements. The program QMCVIB was written to perform multi-state VMC and CFQMC calculations and employed for several calculations of the H{sub 2}O and C{sub 3} vibrational states, using 7 PES`s, 3 trial wavefunction forms, two methods of non-linear basis function parameter optimization, and on both serial and parallel computers. In order to construct accurate trial wavefunctions different wavefunctions forms were required for H{sub 2}O and C{sub 3}. In order to construct accurate trial wavefunctions for C{sub 3}, the non-linear parameters were optimized with respect to the sum of the energies of several low-lying vibrational states. In order to stabilize the statistical error estimates for C{sub 3} the Monte Carlo data was collected into blocks. Accurate vibrational state energies were computed using both serial and parallel QMCVIB programs. Comparison of vibrational state energies computed from the three C{sub 3} PES`s suggested that a non-linear equilibrium geometry PES is the most accurate and that discrete potential representations may be used to conveniently determine vibrational state energies.
QWalk: A Quantum Monte Carlo Program for Electronic Structure
Wagner, Lucas K; Mitas, Lubos
2007-01-01
We describe QWalk, a new computational package capable of performing Quantum Monte Carlo electronic structure calculations for molecules and solids with many electrons. We describe the structure of the program and its implementation of Quantum Monte Carlo methods. It is open-source, licensed under the GPL, and available at the web site http://www.qwalk.org
Measuring Berry curvature with quantum Monte Carlo
Kolodrubetz, Michael
2014-01-01
The Berry curvature and its descendant, the Berry phase, play an important role in quantum mechanics. They can be used to understand the Aharonov-Bohm effect, define topological Chern numbers, and generally to investigate the geometric properties of a quantum ground state manifold. While Berry curvature has been well-studied in the regimes of few-body physics and non-interacting particles, its use in the regime of strong interactions is hindered by the lack of numerical methods to solve it. In this paper we fill this gap by implementing a quantum Monte Carlo method to solve for the Berry curvature, based on interpreting Berry curvature as a leading correction to imaginary time ramps. We demonstrate our algorithm using the transverse-field Ising model in one and two dimensions, the latter of which is non-integrable. Despite the fact that the Berry curvature gives information about the phase of the wave function, we show that our algorithm has no sign or phase problem for standard sign-problem-free Hamiltonians...
Quantum Monte Carlo methods algorithms for lattice models
Gubernatis, James; Werner, Philipp
2016-01-01
Featuring detailed explanations of the major algorithms used in quantum Monte Carlo simulations, this is the first textbook of its kind to provide a pedagogical overview of the field and its applications. The book provides a comprehensive introduction to the Monte Carlo method, its use, and its foundations, and examines algorithms for the simulation of quantum many-body lattice problems at finite and zero temperature. These algorithms include continuous-time loop and cluster algorithms for quantum spins, determinant methods for simulating fermions, power methods for computing ground and excited states, and the variational Monte Carlo method. Also discussed are continuous-time algorithms for quantum impurity models and their use within dynamical mean-field theory, along with algorithms for analytically continuing imaginary-time quantum Monte Carlo data. The parallelization of Monte Carlo simulations is also addressed. This is an essential resource for graduate students, teachers, and researchers interested in ...
Hybrid algorithms in quantum Monte Carlo
International Nuclear Information System (INIS)
With advances in algorithms and growing computing powers, quantum Monte Carlo (QMC) methods have become a leading contender for high accuracy calculations for the electronic structure of realistic systems. The performance gain on recent HPC systems is largely driven by increasing parallelism: the number of compute cores of a SMP and the number of SMPs have been going up, as the Top500 list attests. However, the available memory as well as the communication and memory bandwidth per element has not kept pace with the increasing parallelism. This severely limits the applicability of QMC and the problem size it can handle. OpenMP/MPI hybrid programming provides applications with simple but effective solutions to overcome efficiency and scalability bottlenecks on large-scale clusters based on multi/many-core SMPs. We discuss the design and implementation of hybrid methods in QMCPACK and analyze its performance on current HPC platforms characterized by various memory and communication hierarchies.
Quantum Monte Carlo for atoms and molecules
International Nuclear Information System (INIS)
The diffusion quantum Monte Carlo with fixed nodes (QMC) approach has been employed in studying energy-eigenstates for 1--4 electron systems. Previous work employing the diffusion QMC technique yielded energies of high quality for H2, LiH, Li2, and H2O. Here, the range of calculations with this new approach has been extended to include additional first-row atoms and molecules. In addition, improvements in the previously computed fixed-node energies of LiH, Li2, and H2O have been obtained using more accurate trial functions. All computations were performed within, but are not limited to, the Born-Oppenheimer approximation. In our computations, the effects of variation of Monte Carlo parameters on the QMC solution of the Schroedinger equation were studied extensively. These parameters include the time step, renormalization time and nodal structure. These studies have been very useful in determining which choices of such parameters will yield accurate QMC energies most efficiently. Generally, very accurate energies (90--100% of the correlation energy is obtained) have been computed with single-determinant trail functions multiplied by simple correlation functions. Improvements in accuracy should be readily obtained using more complex trial functions
Quantum Monte Carlo Calculations of Neutron Matter
Carlson, J; Ravenhall, D G
2003-01-01
Uniform neutron matter is approximated by a cubic box containing a finite number of neutrons, with periodic boundary conditions. We report variational and Green's function Monte Carlo calculations of the ground state of fourteen neutrons in a periodic box using the Argonne $\\vep $ two-nucleon interaction at densities up to one and half times the nuclear matter density. The effects of the finite box size are estimated using variational wave functions together with cluster expansion and chain summation techniques. They are small at subnuclear densities. We discuss the expansion of the energy of low-density neutron gas in powers of its Fermi momentum. This expansion is strongly modified by the large nn scattering length, and does not begin with the Fermi-gas kinetic energy as assumed in both Skyrme and relativistic mean field theories. The leading term of neutron gas energy is ~ half the Fermi-gas kinetic energy. The quantum Monte Carlo results are also used to calibrate the accuracy of variational calculations ...
Formulation and Application of Quantum Monte Carlo Method to Fractional Quantum Hall Systems
Suzuki, Sei; Nakajima, Tatsuya
2003-01-01
Quantum Monte Carlo method is applied to fractional quantum Hall systems. The use of the linear programming method enables us to avoid the negative-sign problem in the Quantum Monte Carlo calculations. The formulation of this method and the technique for avoiding the sign problem are described. Some numerical results on static physical quantities are also reported.
Instantons in Quantum Annealing: Thermally Assisted Tunneling Vs Quantum Monte Carlo Simulations
Jiang, Zhang; Smelyanskiy, Vadim N.; Boixo, Sergio; Isakov, Sergei V.; Neven, Hartmut; Mazzola, Guglielmo; Troyer, Matthias
2015-01-01
Recent numerical result (arXiv:1512.02206) from Google suggested that the D-Wave quantum annealer may have an asymptotic speed-up than simulated annealing, however, the asymptotic advantage disappears when it is compared to quantum Monte Carlo (a classical algorithm despite its name). We show analytically that the asymptotic scaling of quantum tunneling is exactly the same as the escape rate in quantum Monte Carlo for a class of problems. Thus, the Google result might be explained in our framework. We also found that the transition state in quantum Monte Carlo corresponds to the instanton solution in quantum tunneling problems, which is observed in numerical simulations.
Linear Scaling Quantum Monte Carlo Calculations
Williamson, Andrew
2002-03-01
New developments to the quantum Monte Carlo approach are presented that improve the scaling of the time required to calculate the total energy of a configuration of electronic coordinates from N^3 to nearly linear[1]. The first factor of N is achieved by applying a unitary transform to the set of single particle orbitals used to construct the Slater determinant, creating a set of maximally localized Wannier orbitals. These localized functions are then truncated beyond a given cutoff radius to introduce sparsity into the Slater determinant. The second factor of N is achieved by evaluating the maximally localized Wannier orbitals on a cubic spline grid, which removes the size dependence of the basis set (e.g. plane waves, Gaussians) typically used to expand the orbitals. Application of this method to the calculation of the binding energy of carbon fullerenes and silicon nanostructures will be presented. An extension of the approach to deal with excited states of systems will also be presented in the context of the calculation of the excitonic gap of a variety of systems. This work was performed under the auspices of the U.S. Dept. of Energy at the University of California/LLNL under contract no. W-7405-Eng-48. [1] A.J. Williamson, R.Q. Hood and J.C. Grossman, Phys. Rev. Lett. 87 246406 (2001)
Recent Developments in Quantum Monte Carlo: Methods and Applications
Aspuru-Guzik, Alan; Austin, Brian; Domin, Dominik; Galek, Peter T. A.; Handy, Nicholas; Prasad, Rajendra; Salomon-Ferrer, Romelia; Umezawa, Naoto; Lester, William A.
2007-12-01
The quantum Monte Carlo method in the diffusion Monte Carlo form has become recognized for its capability of describing the electronic structure of atomic, molecular and condensed matter systems to high accuracy. This talk will briefly outline the method with emphasis on recent developments connected with trial function construction, linear scaling, and applications to selected systems.
Monte Carlo simulation of quantum Zeno effect in the brain
Georgiev, Danko
2014-01-01
Environmental decoherence appears to be the biggest obstacle for successful construction of quantum mind theories. Nevertheless, the quantum physicist Henry Stapp promoted the view that the mind could utilize quantum Zeno effect to influence brain dynamics and that the efficacy of such mental efforts would not be undermined by environmental decoherence of the brain. To address the physical plausibility of Stapp's claim, we modeled the brain using quantum tunneling of an electron in a multiple-well structure such as the voltage sensor in neuronal ion channels and performed Monte Carlo simulations of quantum Zeno effect exerted by the mind upon the brain in the presence or absence of environmental decoherence. The simulations unambiguously showed that the quantum Zeno effect breaks down for timescales greater than the brain decoherence time. To generalize the Monte Carlo simulation results for any n-level quantum system, we further analyzed the change of brain entropy due to the mind probing actions and proved ...
Qin, Mingpu; Zhang, Shiwei
2016-01-01
The vast majority of quantum Monte Carlo (QMC) calculations in interacting fermion systems require a constraint to control the sign problem. The constraint involves an input trial wave function which restricts the random walks. We introduce a systematically improvable constraint which relies on the fundamental role of the density or one-body density matrix. An independent-particle calculation is coupled to an auxiliary-field QMC calculation. The independent-particle solution is used as the constraint in QMC, which then produces the input density or density matrix for the next iteration. The constraint is optimized by the self-consistency between the many-body and independent-particle calculations. The approach is demonstrated in the two-dimensional Hubbard model by accurately determining the spin densities when collective modes separated by tiny energy scales are present in the magnetic and charge correlations. Our approach also provides an ab initio way to predict effective "U" parameters for independent-par...
Bispinor Auxiliary Fields in Duality-Invariant Electrodynamics Revisited
Ivanov, E. A.; Zupnik, B. M.
2012-01-01
Motivated by a recent progress in studying the duality-symmetric models of nonlinear electrodynamics, we revert to the auxiliary tensorial (bispinor) field formulation of the O(2) duality proposed by us in arXiv:hep-th/0110074, arXiv:hep-th/0303192. In this approach, the entire information about the given duality-symmetric system is encoded in the O(2) invariant interaction Lagrangian which is a function of the auxiliary fields V_{\\alpha\\beta}, \\bar V_{\\dot \\alpha\\dot \\beta}. We extend this s...
Optimum and efficient sampling for variational quantum Monte Carlo
Trail, John Robert; 10.1063/1.3488651
2010-01-01
Quantum mechanics for many-body systems may be reduced to the evaluation of integrals in 3N dimensions using Monte-Carlo, providing the Quantum Monte Carlo ab initio methods. Here we limit ourselves to expectation values for trial wavefunctions, that is to Variational quantum Monte Carlo. Almost all previous implementations employ samples distributed as the physical probability density of the trial wavefunction, and assume the Central Limit Theorem to be valid. In this paper we provide an analysis of random error in estimation and optimisation that leads naturally to new sampling strategies with improved computational and statistical properties. A rigorous lower limit to the random error is derived, and an efficient sampling strategy presented that significantly increases computational efficiency. In addition the infinite variance heavy tailed random errors of optimum parameters in conventional methods are replaced with a Normal random error, strengthening the theoretical basis of optimisation. The method is ...
The Monte Carlo method in quantum field theory
Morningstar, C
2007-01-01
This series of six lectures is an introduction to using the Monte Carlo method to carry out nonperturbative studies in quantum field theories. Path integrals in quantum field theory are reviewed, and their evaluation by the Monte Carlo method with Markov-chain based importance sampling is presented. Properties of Markov chains are discussed in detail and several proofs are presented, culminating in the fundamental limit theorem for irreducible Markov chains. The example of a real scalar field theory is used to illustrate the Metropolis-Hastings method and to demonstrate the effectiveness of an action-preserving (microcanonical) local updating algorithm in reducing autocorrelations. The goal of these lectures is to provide the beginner with the basic skills needed to start carrying out Monte Carlo studies in quantum field theories, as well as to present the underlying theoretical foundations of the method.
Monte Carlo simulation of quantum Zeno effect in the brain
Georgiev, Danko
2015-12-01
Environmental decoherence appears to be the biggest obstacle for successful construction of quantum mind theories. Nevertheless, the quantum physicist Henry Stapp promoted the view that the mind could utilize quantum Zeno effect to influence brain dynamics and that the efficacy of such mental efforts would not be undermined by environmental decoherence of the brain. To address the physical plausibility of Stapp's claim, we modeled the brain using quantum tunneling of an electron in a multiple-well structure such as the voltage sensor in neuronal ion channels and performed Monte Carlo simulations of quantum Zeno effect exerted by the mind upon the brain in the presence or absence of environmental decoherence. The simulations unambiguously showed that the quantum Zeno effect breaks down for timescales greater than the brain decoherence time. To generalize the Monte Carlo simulation results for any n-level quantum system, we further analyzed the change of brain entropy due to the mind probing actions and proved a theorem according to which local projections cannot decrease the von Neumann entropy of the unconditional brain density matrix. The latter theorem establishes that Stapp's model is physically implausible but leaves a door open for future development of quantum mind theories provided the brain has a decoherence-free subspace.
Quantum Monte Carlo simulation of topological phase transitions
Yamamoto, Arata
2016-01-01
We study the electron-electron interaction effects on topological phase transitions by the ab-initio quantum Monte Carlo simulation. We analyze two-dimensional class A topological insulators and three-dimensional Weyl semimetals with the long-range Coulomb interaction. The direct computation of the Chern number shows the electron-electron interaction modifies or extinguishes topological phase transitions.
Excitations in photoactive molecules from quantum Monte Carlo
International Nuclear Information System (INIS)
Despite significant advances in electronic structure methods for the treatment of excited states, attaining an accurate description of the photoinduced processes in photoactive biomolecules is proving very difficult. For the prototypical photosensitive molecules, formaldimine, formaldehyde, and a minimal protonated Schiff base model of the retinal chromophore, we investigate the performance of various approaches generally considered promising for the computation of excited potential energy surfaces. We show that quantum Monte Carlo can accurately estimate the excitation energies of the studied systems if one constructs carefully the trial wave function, including in most cases the reoptimization of its determinantal part within quantum Monte Carlo. While time-dependent density functional theory and quantum Monte Carlo are generally in reasonable agreement, they yield a qualitatively different description of the isomerization of the Schiff base model. Finally, we find that the restricted open shell Kohn-Sham method is at variance with quantum Monte Carlo in estimating the lowest-singlet excited state potential energy surface for low-symmetry molecular structures
Properties of Reactive Oxygen Species by Quantum Monte Carlo
Zen, Andrea; Guidoni, Leonardo
2014-01-01
The electronic properties of the oxygen molecule, in its singlet and triplet states, and of many small oxygen-containing radicals and anions have important roles in different fields of Chemistry, Biology and Atmospheric Science. Nevertheless, the electronic structure of such species is a challenge for ab-initio computational approaches because of the difficulties to correctly describe the statical and dynamical correlation effects in presence of one or more unpaired electrons. Only the highest-level quantum chemical approaches can yield reliable characterizations of their molecular properties, such as binding energies, equilibrium structures, molecular vibrations, charge distribution and polarizabilities. In this work we use the variational Monte Carlo (VMC) and the lattice regularized Monte Carlo (LRDMC) methods to investigate the equilibrium geometries and molecular properties of oxygen and oxygen reactive species. Quantum Monte Carlo methods are used in combination with the Jastrow Antisymmetrized Geminal ...
Parent formulations, frame-like Lagrangians, and generalized auxiliary fields
Grigoriev, Maxim
2012-01-01
We elaborate on the recently proposed Lagrangian parent formulation. In particular, we identify a natural choice of the allowed field configurations ensuring the equivalence of the parent and the starting point Lagrangians. We also analyze the structure of the generalized auxiliary fields employed in the parent formulation and establish the relationship between the parent Lagrangian and the recently proposed Lagrange structure for the unfolded dynamics. As an illustration of the parent formalism a systematic derivation of the frame-like Lagrangian for totally symmetric fields starting from the Fronsdal one is given. We also present a concise and manifestly sp(2)-symmetric form of the off-shell constraints and gauge symmetries for AdS space symmetric fields at the nonlinear level.
Beyond the Born-Oppenheimer approximation with quantum Monte Carlo
Tubman, Norm M; Hammes-Schiffer, Sharon; Ceperley, David M
2014-01-01
In this work we develop tools that enable the study of non-adiabatic effects with variational and diffusion Monte Carlo methods. We introduce a highly accurate wave function ansatz for electron-ion systems that can involve a combination of both fixed and quantum ions. We explicitly calculate the ground state energies of H$_{2}$, LiH, H$_{2}$O and FHF$^{-}$ using fixed-node quantum Monte Carlo with wave function nodes that explicitly depend on the ion positions. The obtained energies implicitly include the effects arising from quantum nuclei and electron-nucleus coupling. We compare our results to the best theoretical and experimental results available and find excellent agreement.
Applications of quantum Monte Carlo methods in condensed systems
Kolorenc, Jindrich
2010-01-01
The quantum Monte Carlo methods represent a powerful and broadly applicable computational tool for finding very accurate solutions of the stationary Schroedinger equation for atoms, molecules, solids and a variety of model systems. The algorithms are intrinsically parallel and are able to take full advantage of the present-day high-performance computing systems. This review article concentrates on the fixed-node/fixed-phase diffusion Monte Carlo method with emphasis on its applications to electronic structure of solids and other extended many-particle systems.
Chemical accuracy from quantum Monte Carlo for the benzene dimer
Energy Technology Data Exchange (ETDEWEB)
Azadi, Sam, E-mail: s.azadi@ucl.ac.uk [Department of Earth Science and Thomas Young Centre, University College London, London WC1E 6BT (United Kingdom); Cohen, R. E. [London Centre for Nanotechnology, University College London, London WC1E 6BT, United Kingdom and Extreme Materials Initiative, Geophysical Laboratory, Carnegie Institution of Washington, Washington, D.C. 20015 (United States)
2015-09-14
We report an accurate study of interactions between benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory using different van der Waals functionals. In our quantum Monte Carlo (QMC) calculations, we use accurate correlated trial wave functions including three-body Jastrow factors and backflow transformations. We consider two benzene molecules in the parallel displaced geometry, and find that by highly optimizing the wave function and introducing more dynamical correlation into the wave function, we compute the weak chemical binding energy between aromatic rings accurately. We find optimal VMC and DMC binding energies of −2.3(4) and −2.7(3) kcal/mol, respectively. The best estimate of the coupled-cluster theory through perturbative triplets/complete basis set limit is −2.65(2) kcal/mol [Miliordos et al., J. Phys. Chem. A 118, 7568 (2014)]. Our results indicate that QMC methods give chemical accuracy for weakly bound van der Waals molecular interactions, comparable to results from the best quantum chemistry methods.
Strategies for improving the efficiency of quantum Monte Carlo calculations
Lee, R M; Nemec, N; Rios, P Lopez; Drummond, N D
2010-01-01
We describe a number of strategies for optimizing the efficiency of quantum Monte Carlo (QMC) calculations. We investigate the dependence of the efficiency of the variational Monte Carlo method on the sampling algorithm. Within a unified framework, we compare several commonly used variants of diffusion Monte Carlo (DMC). We then investigate the behavior of DMC calculations on parallel computers and the details of parallel implementations, before proposing a technique to optimize the efficiency of the extrapolation of DMC results to zero time step, finding that a relative time step ratio of 1:4 is optimal. Finally, we discuss the removal of serial correlation from data sets by reblocking, setting out criteria for the choice of block length and quantifying the effects of the uncertainty in the estimated correlation length and the presence of divergences in the local energy on estimated error bars on QMC energies.
Infinite variance in fermion quantum Monte Carlo calculations
Shi, Hao; Zhang, Shiwei
2016-03-01
For important classes of many-fermion problems, quantum Monte Carlo (QMC) methods allow exact calculations of ground-state and finite-temperature properties without the sign problem. The list spans condensed matter, nuclear physics, and high-energy physics, including the half-filled repulsive Hubbard model, the spin-balanced atomic Fermi gas, and lattice quantum chromodynamics calculations at zero density with Wilson Fermions, and is growing rapidly as a number of problems have been discovered recently to be free of the sign problem. In these situations, QMC calculations are relied on to provide definitive answers. Their results are instrumental to our ability to understand and compute properties in fundamental models important to multiple subareas in quantum physics. It is shown, however, that the most commonly employed algorithms in such situations have an infinite variance problem. A diverging variance causes the estimated Monte Carlo statistical error bar to be incorrect, which can render the results of the calculation unreliable or meaningless. We discuss how to identify the infinite variance problem. An approach is then proposed to solve the problem. The solution does not require major modifications to standard algorithms, adding a "bridge link" to the imaginary-time path integral. The general idea is applicable to a variety of situations where the infinite variance problem may be present. Illustrative results are presented for the ground state of the Hubbard model at half-filling.
Infinite variance in fermion quantum Monte Carlo calculations.
Shi, Hao; Zhang, Shiwei
2016-03-01
For important classes of many-fermion problems, quantum Monte Carlo (QMC) methods allow exact calculations of ground-state and finite-temperature properties without the sign problem. The list spans condensed matter, nuclear physics, and high-energy physics, including the half-filled repulsive Hubbard model, the spin-balanced atomic Fermi gas, and lattice quantum chromodynamics calculations at zero density with Wilson Fermions, and is growing rapidly as a number of problems have been discovered recently to be free of the sign problem. In these situations, QMC calculations are relied on to provide definitive answers. Their results are instrumental to our ability to understand and compute properties in fundamental models important to multiple subareas in quantum physics. It is shown, however, that the most commonly employed algorithms in such situations have an infinite variance problem. A diverging variance causes the estimated Monte Carlo statistical error bar to be incorrect, which can render the results of the calculation unreliable or meaningless. We discuss how to identify the infinite variance problem. An approach is then proposed to solve the problem. The solution does not require major modifications to standard algorithms, adding a "bridge link" to the imaginary-time path integral. The general idea is applicable to a variety of situations where the infinite variance problem may be present. Illustrative results are presented for the ground state of the Hubbard model at half-filling. PMID:27078480
Quantum Monte Carlo study of the protonated water dimer
Dagrada, Mario; Saitta, Antonino M; Sorella, Sandro; Mauri, Francesco
2013-01-01
We report an extensive theoretical study of the protonated water dimer (Zundel ion) by means of the highly correlated variational Monte Carlo and lattice regularized Monte Carlo approaches. This system represents the simplest model for proton transfer (PT) and a correct description of its properties is essential in order to understand the PT mechanism in more complex acqueous systems. Our Jastrow correlated AGP wave function ensures an accurate treatment of electron correlations. Exploiting the advantages of contracting the primitive basis set over atomic hybrid orbitals, we are able to limit dramatically the number of variational parameters with a systematic control on the numerical precision, crucial in order to simulate larger systems. We investigate energetics and geometrical properties of the Zundel ion as a function of the oxygen-oxygen distance, taken as reaction coordinate. In both cases, our QMC results are found in excellent agreement with coupled cluster CCSD(T) technique, the quantum chemistry "go...
Binnie, S. J.; Nolan, S. J.; Drummond, Neil; Alfe`, D.; Allan, N. L; Manby, F. R.; Gillan, M. J.
2010-01-01
We show how accurate benchmark values of the surface formation energy of crystalline lithium hydride can be computed by the complementary techniques of quantum Monte Carlo (QMC) and wavefunction-based molecular quantum chemistry. To demonstrate the high accuracy of the QMC techniques, we present a detailed study of the energetics of the bulk LiH crystal, using both pseudopotential and all-electron approaches. We show that the equilibrium lattice parameter agrees with experiment to within 0.03...
The energetics of oxide surfaces by quantum Monte Carlo
International Nuclear Information System (INIS)
Density functional theory (DFT) is widely used in surface science, but for some properties the predictions depend strongly on the approximation used for exchange-correlation energy. We note recent suggestions that the widely used generalized gradient approximation (GGA) is inferior to the local density approximation (LDA) for the surface formation energy σ of both transition metals and oxides. We report quantum Monte Carlo calculations of σ for the MgO(001) surface which support the accuracy of LDA for this case, and indicate that GGA is too low by ∼30%. We point out the potentially important implications of this result for nanoscience modelling. (letter to the editor)
Spinor path integral Quantum Monte Carlo for fermions
Shin, Daejin; Yousif, Hosam; Shumway, John
2007-03-01
We have developed a continuous-space path integral method for spin 1/2 fermions with fixed-phase approximation. The internal spin degrees of freedom of each particle is represented by four extra dimensions. This effectively maps each spinor onto two of the excited states of a four dimensional harmonic oscillator. The phases that appear in the problem can be treated within the fixed-phase approximation. This mapping preserves rotational invariance and allows us to treat spin interactions and fermionic exchange on equal footing, which may lead to new theoretical insights. The technique is illustrated for a few simple models, including a spin in a magnetic field and interacting electrons in a quantum dot in a magnetic field at finite temperature. We will discuss possible extensions of the method to molecules and solids using variational and diffusion Quantum Monte Carlo.
Infinite Variance in Fermion Quantum Monte Carlo Calculations
Shi, Hao
2015-01-01
For important classes of many-fermion problems, quantum Monte Carlo (QMC) methods allow exact calculations of ground-state and finite-temperature properties, without the sign problem. The list spans condensed matter, nuclear physics, and high-energy physics, including the half-filled repulsive Hubbard model, the spin-balanced atomic Fermi gas, lattice QCD calculations at zero density with Wilson Fermions, and is growing rapidly as a number of problems have been discovered recently to be free of the sign problem. In these situations, QMC calculations are relied upon to provide definitive answers. Their results are instrumental to our ability to understand and compute properties in fundamental models important to multiple sub-areas in quantum physics. It is shown, however, that the most commonly employed algorithms in such situations turn out to have an infinite variance problem. A diverging variance causes the estimated Monte Carlo statistical error bar to be incorrect, which can render the results of the calc...
Chemical accuracy from quantum Monte Carlo for the Benzene Dimer
Azadi, Sam
2015-01-01
We report an accurate study of interactions between Benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory (DFT) using different van der Waals (vdW) functionals. In our QMC calculations, we use accurate correlated trial wave functions including three-body Jastrow factors, and backflow transformations. We consider two benzene molecules in the parallel displaced (PD) geometry, and find that by highly optimizing the wave function and introducing more dynamical correlation into the wave function, we compute the weak chemical binding energy between aromatic rings accurately. We find optimal VMC and DMC binding energies of -2.3(4) and -2.7(3) kcal/mol, respectively. The best estimate of the CCSD(T)/CBS limit is -2.65(2) kcal/mol [E. Miliordos et al, J. Phys. Chem. A 118, 7568 (2014)]. Our results indicate that QMC methods give chemical accuracy for weakly bound van der Waals molecular interactions, compar...
Properties of reactive oxygen species by quantum Monte Carlo
Energy Technology Data Exchange (ETDEWEB)
Zen, Andrea [Dipartimento di Fisica, La Sapienza - Università di Roma, Piazzale Aldo Moro 2, 00185 Rome (Italy); Trout, Bernhardt L. [Department of Chemical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave, Cambridge, Massachusetts 02139 (United States); Guidoni, Leonardo, E-mail: leonardo.guidoni@univaq.it [Dipartimento di Scienze Fisiche e Chimiche, Università degli studi de L' Aquila, Via Vetoio, 67100 Coppito, L' Aquila (Italy)
2014-07-07
The electronic properties of the oxygen molecule, in its singlet and triplet states, and of many small oxygen-containing radicals and anions have important roles in different fields of chemistry, biology, and atmospheric science. Nevertheless, the electronic structure of such species is a challenge for ab initio computational approaches because of the difficulties to correctly describe the statical and dynamical correlation effects in presence of one or more unpaired electrons. Only the highest-level quantum chemical approaches can yield reliable characterizations of their molecular properties, such as binding energies, equilibrium structures, molecular vibrations, charge distribution, and polarizabilities. In this work we use the variational Monte Carlo (VMC) and the lattice regularized Monte Carlo (LRDMC) methods to investigate the equilibrium geometries and molecular properties of oxygen and oxygen reactive species. Quantum Monte Carlo methods are used in combination with the Jastrow Antisymmetrized Geminal Power (JAGP) wave function ansatz, which has been recently shown to effectively describe the statical and dynamical correlation of different molecular systems. In particular, we have studied the oxygen molecule, the superoxide anion, the nitric oxide radical and anion, the hydroxyl and hydroperoxyl radicals and their corresponding anions, and the hydrotrioxyl radical. Overall, the methodology was able to correctly describe the geometrical and electronic properties of these systems, through compact but fully-optimised basis sets and with a computational cost which scales as N{sup 3} − N{sup 4}, where N is the number of electrons. This work is therefore opening the way to the accurate study of the energetics and of the reactivity of large and complex oxygen species by first principles.
Quantum Monte Carlo study of bilayer ionic Hubbard model
Jiang, M.; Schulthess, T. C.
2016-04-01
The interaction-driven insulator-to-metal transition has been reported in the ionic Hubbard model (IHM) for moderate interaction U , while its metallic phase only occupies a narrow region in the phase diagram. To explore the enlargement of the metallic regime, we extend the ionic Hubbard model to two coupled layers and study the interplay of interlayer hybridization V and two types of intralayer staggered potentials Δ : one with the same (in-phase) and the other with a π -phase shift (antiphase) potential between layers. Our determinant quantum Monte Carlo (DQMC) simulations at lowest accessible temperatures demonstrate that the interaction-driven metallic phase between Mott and band insulators expands in the Δ -V phase diagram of bilayer IHM only for in-phase ionic potentials; while antiphase potential always induces an insulator with charge density order. This implies possible further extension of the ionic Hubbard model from the bilayer case here to a realistic three-dimensional model.
Quantum Monte Carlo Calculations of Nucleon-Nucleus Scattering
Wiringa, R. B.; Nollett, Kenneth M.; Pieper, Steven C.; Brida, I.
2009-10-01
We report recent quantum Monte Carlo (variational and Green's function) calculations of elastic nucleon-nucleus scattering. We are adding the cases of proton-^4He, neutron-^3H and proton-^3He scattering to a previous GFMC study of neutron-^4He scattering [1]. To do this requires generalizing our methods to include long-range Coulomb forces and to treat coupled channels. The two four-body cases can be compared to other accurate four-body calculational methods such as the AGS equations and hyperspherical harmonic expansions. We will present results for the Argonne v18 interaction alone and with Urbana and Illinois three-nucleon potentials. [4pt] [1] K.M. Nollett, S. C. Pieper, R.B. Wiringa, J. Carlson, and G.M. Hale, Phys. Rev. Lett. 99, 022502 (2007)
High-Pressure Hydrogen Sulfide by Diffusion Quantum Monte Carlo
Azadi, Sam
2016-01-01
We use the diffusion quantum Monte Carlo to revisit the enthalpy-pressure phase diagram of the various products from the different proposed decompositions of H$_2$S at pressures above 150~GPa. Our results entails a revision of the ground-state enthalpy-pressure phase diagram. Specifically, we find that the C2/c HS$_2$ structure is persistent up to 440~GPa before undergoing a phase transition into the C2/m phase. Contrary to density functional theory, our calculations suggest that the C2/m phase of HS is more stable than the I4$_1$/amd HS structure over the whole pressure range from 150 to 400 GPa. Moreover, we predict that the Im-3m phase is the most likely candidate for H$_3$S, which is consistent with recent experimental x-ray diffraction measurements.
Hu, Shuming; Mitas, Lubos
2012-02-01
Thorium dioxide solid is a unique optical and heat-resistant actinide material with large gap and cohesion. It is a diamagnet, unlike a number of other similar actinide oxides. We investigate the electronic structure of ThO2 using Density Functional Theory (DFT) and quantum Monte Carlo (QMC) methods. We adopt Stuttgart RLC and RSC effective core potentials (pseudopotentials) for the Th atom. In the DFT calculations, some of the properties are verified in all-electron calculations using the FLAPW techniques. Using the fixed-node diffusion Monte Carlo we calculate the ground state and several excited states from which we estimate the cohesion and the band gap. Simulation cells of several sizes are used to estimate/reduce the finite size effects. We compare the QMC results with recent DFT calculations with several types of functionals which include hybrids such as PBE0 and HSE. Insights from QMC calculations give us understanding of the correlations beyond the DFT approaches and pave the way for accurate electronic structure calculations of other actinide materials.
Quantum Monte Carlo with very large multideterminant wavefunctions.
Scemama, Anthony; Applencourt, Thomas; Giner, Emmanuel; Caffarel, Michel
2016-07-01
An algorithm to compute efficiently the first two derivatives of (very) large multideterminant wavefunctions for quantum Monte Carlo calculations is presented. The calculation of determinants and their derivatives is performed using the Sherman-Morrison formula for updating the inverse Slater matrix. An improved implementation based on the reduction of the number of column substitutions and on a very efficient implementation of the calculation of the scalar products involved is presented. It is emphasized that multideterminant expansions contain in general a large number of identical spin-specific determinants: for typical configuration interaction-type wavefunctions the number of unique spin-specific determinants Ndetσ ( σ=↑,↓) with a non-negligible weight in the expansion is of order O(Ndet). We show that a careful implementation of the calculation of the Ndet -dependent contributions can make this step negligible enough so that in practice the algorithm scales as the total number of unique spin-specific determinants, Ndet↑+Ndet↓, over a wide range of total number of determinants (here, Ndet up to about one million), thus greatly reducing the total computational cost. Finally, a new truncation scheme for the multideterminant expansion is proposed so that larger expansions can be considered without increasing the computational time. The algorithm is illustrated with all-electron fixed-node diffusion Monte Carlo calculations of the total energy of the chlorine atom. Calculations using a trial wavefunction including about 750,000 determinants with a computational increase of ∼400 compared to a single-determinant calculation are shown to be feasible. © 2016 Wiley Periodicals, Inc. PMID:27302337
Quantum Monte Carlo for electronic structure: Recent developments and applications
International Nuclear Information System (INIS)
Quantum Monte Carlo (QMC) methods have been found to give excellent results when applied to chemical systems. The main goal of the present work is to use QMC to perform electronic structure calculations. In QMC, a Monte Carlo simulation is used to solve the Schroedinger equation, taking advantage of its analogy to a classical diffusion process with branching. In the present work the author focuses on how to extend the usefulness of QMC to more meaningful molecular systems. This study is aimed at questions concerning polyatomic and large atomic number systems. The accuracy of the solution obtained is determined by the accuracy of the trial wave function's nodal structure. Efforts in the group have given great emphasis to finding optimized wave functions for the QMC calculations. Little work had been done by systematically looking at a family of systems to see how the best wave functions evolve with system size. In this work the author presents a study of trial wave functions for C, CH, C2H and C2H2. The goal is to study how to build wave functions for larger systems by accumulating knowledge from the wave functions of its fragments as well as gaining some knowledge on the usefulness of multi-reference wave functions. In a MC calculation of a heavy atom, for reasonable time steps most moves for core electrons are rejected. For this reason true equilibration is rarely achieved. A method proposed by Batrouni and Reynolds modifies the way the simulation is performed without altering the final steady-state solution. It introduces an acceleration matrix chosen so that all coordinates (i.e., of core and valence electrons) propagate at comparable speeds. A study of the results obtained using their proposed matrix suggests that it may not be the optimum choice. In this work the author has found that the desired mixing of coordinates between core and valence electrons is not achieved when using this matrix. A bibliography of 175 references is included
Quantum Monte Carlo Calculations Applied to Magnetic Molecules
Energy Technology Data Exchange (ETDEWEB)
Engelhardt, Larry [Iowa State Univ., Ames, IA (United States)
2006-01-01
We have calculated the equilibrium thermodynamic properties of Heisenberg spin systems using a quantum Monte Carlo (QMC) method. We have used some of these systems as models to describe recently synthesized magnetic molecules, and-upon comparing the results of these calculations with experimental data-have obtained accurate estimates for the basic parameters of these models. We have also performed calculations for other systems that are of more general interest, being relevant both for existing experimental data and for future experiments. Utilizing the concept of importance sampling, these calculations can be carried out in an arbitrarily large quantum Hilbert space, while still avoiding any approximations that would introduce systematic errors. The only errors are statistical in nature, and as such, their magnitudes are accurately estimated during the course of a simulation. Frustrated spin systems present a major challenge to the QMC method, nevertheless, in many instances progress can be made. In this chapter, the field of magnetic molecules is introduced, paying particular attention to the characteristics that distinguish magnetic molecules from other systems that are studied in condensed matter physics. We briefly outline the typical path by which we learn about magnetic molecules, which requires a close relationship between experiments and theoretical calculations. The typical experiments are introduced here, while the theoretical methods are discussed in the next chapter. Each of these theoretical methods has a considerable limitation, also described in Chapter 2, which together serve to motivate the present work. As is shown throughout the later chapters, the present QMC method is often able to provide useful information where other methods fail. In Chapter 3, the use of Monte Carlo methods in statistical physics is reviewed, building up the fundamental ideas that are necessary in order to understand the method that has been used in this work. With these
Quantum Monte Carlo Calculations Applied to Magnetic Molecules
International Nuclear Information System (INIS)
We have calculated the equilibrium thermodynamic properties of Heisenberg spin systems using a quantum Monte Carlo (QMC) method. We have used some of these systems as models to describe recently synthesized magnetic molecules, and-upon comparing the results of these calculations with experimental data-have obtained accurate estimates for the basic parameters of these models. We have also performed calculations for other systems that are of more general interest, being relevant both for existing experimental data and for future experiments. Utilizing the concept of importance sampling, these calculations can be carried out in an arbitrarily large quantum Hilbert space, while still avoiding any approximations that would introduce systematic errors. The only errors are statistical in nature, and as such, their magnitudes are accurately estimated during the course of a simulation. Frustrated spin systems present a major challenge to the QMC method, nevertheless, in many instances progress can be made. In this chapter, the field of magnetic molecules is introduced, paying particular attention to the characteristics that distinguish magnetic molecules from other systems that are studied in condensed matter physics. We briefly outline the typical path by which we learn about magnetic molecules, which requires a close relationship between experiments and theoretical calculations. The typical experiments are introduced here, while the theoretical methods are discussed in the next chapter. Each of these theoretical methods has a considerable limitation, also described in Chapter 2, which together serve to motivate the present work. As is shown throughout the later chapters, the present QMC method is often able to provide useful information where other methods fail. In Chapter 3, the use of Monte Carlo methods in statistical physics is reviewed, building up the fundamental ideas that are necessary in order to understand the method that has been used in this work. With these
Energy Technology Data Exchange (ETDEWEB)
Burkatzki, Mark Thomas
2008-07-01
The author presents scalar-relativistic energy-consistent Hartree-Fock pseudopotentials for the main-group and 3d-transition-metal elements. The pseudopotentials do not exhibit a singularity at the nucleus and are therefore suitable for quantum Monte Carlo (QMC) calculations. The author demonstrates their transferability through extensive benchmark calculations of atomic excitation spectra as well as molecular properties. In particular, the author computes the vibrational frequencies and binding energies of 26 first- and second-row diatomic molecules using post Hartree-Fock methods, finding excellent agreement with the corresponding all-electron values. The author shows that the presented pseudopotentials give superior accuracy than other existing pseudopotentials constructed specifically for QMC. The localization error and the efficiency in QMC are discussed. The author also presents QMC calculations for selected atomic and diatomic 3d-transitionmetal systems. Finally, valence basis sets of different sizes (VnZ with n=D,T,Q,5 for 1st and 2nd row; with n=D,T for 3rd to 5th row; with n=D,T,Q for the 3d transition metals) optimized for the pseudopotentials are presented. (orig.)
Cohesion energetics of carbon allotropes: Quantum Monte Carlo study
International Nuclear Information System (INIS)
We have performed quantum Monte Carlo calculations to study the cohesion energetics of carbon allotropes, including sp3-bonded diamond, sp2-bonded graphene, sp–sp2 hybridized graphynes, and sp-bonded carbyne. The computed cohesive energies of diamond and graphene are found to be in excellent agreement with the corresponding values determined experimentally for diamond and graphite, respectively, when the zero-point energies, along with the interlayer binding in the case of graphite, are included. We have also found that the cohesive energy of graphyne decreases systematically as the ratio of sp-bonded carbon atoms increases. The cohesive energy of γ-graphyne, the most energetically stable graphyne, turns out to be 6.766(6) eV/atom, which is smaller than that of graphene by 0.698(12) eV/atom. Experimental difficulty in synthesizing graphynes could be explained by their significantly smaller cohesive energies. Finally, we conclude that the cohesive energy of a newly proposed graphyne can be accurately estimated with the carbon–carbon bond energies determined from the cohesive energies of graphene and three different graphynes considered here
A Novel Exact Fixed-node Quantum Monte Carlo Algorithm
Institute of Scientific and Technical Information of China (English)
Hong Xin HUANG
2004-01-01
In this paper we proposed a novel exact fixed-node quantum Monte Carlo (EFNQMC) algorithm, which is a self-optimizing and self-improving procedure. In contrast to the previous EFNQMC method, the trial function is optimized synchronistically in the diffusion procedure, but not before the beginning of EFNQMC computation. In order to optimize the trial function, the improved steepest descent technique is used, in which the step size is automatically adjustable. The procedure is quasi-Newton and converges super linearly. We also use a novel trial function, which has correct electron-electron and electron-nucleus cusp conditions. The novel EFNQMC algorithm and the novel trial function are employed to calculate the energies of 11A1 state of CH2, 1Ag state of C8 and the ground-states of H2, LiH, Li2, H2O, respectively. The test results show that both the novel algorithm and the trial function proposed in the present paper are very excellent.
Aoki, Shuntaro
2016-01-01
We reconsider the relation between three supergravity formalisms with different sets of auxiliary fields, known as the old-, new-, and non-minimal supergravity. Although it has been known that the old minimal formulation is the broadest class, we find that, with an unphysical $U(1)$ gauge symmetry and a compensating superfield, all of them become completely equivalent.
Magnetism of iron and nickel from rotationally invariant Hirsch-Fye quantum Monte Carlo calculations
Belozerov, A. S.; Leonov, I.; Anisimov, V. I.
2013-01-01
We present a rotationally invariant Hirsch-Fye quantum Monte Carlo algorithm in which the spin rotational invariance of Hund's exchange is approximated by averaging over all possible directions of the spin quantization axis. We employ this technique to perform benchmark calculations for the two- and three-band Hubbard models on the infinite-dimensional Bethe lattice. Our results agree quantitatively well with those obtained using the continuous-time quantum Monte Carlo method with rotationall...
Quantum dynamics at finite temperature: Time-dependent quantum Monte Carlo study
Christov, Ivan P.
2016-08-01
In this work we investigate the ground state and the dissipative quantum dynamics of interacting charged particles in an external potential at finite temperature. The recently devised time-dependent quantum Monte Carlo (TDQMC) method allows a self-consistent treatment of the system of particles together with bath oscillators first for imaginary-time propagation of Schrödinger type of equations where both the system and the bath converge to their finite temperature ground state, and next for real time calculation where the dissipative dynamics is demonstrated. In that context the application of TDQMC appears as promising alternative to the path-integral related techniques where the real time propagation can be a challenge.
Quantum Monte Carlo for electronic structure: Recent developments and applications
Energy Technology Data Exchange (ETDEWEB)
Rodriquez, M. M.S. [Lawrence Berkeley Lab. and Univ. of California, Berkeley, CA (United States). Dept. of Chemistry
1995-04-01
Quantum Monte Carlo (QMC) methods have been found to give excellent results when applied to chemical systems. The main goal of the present work is to use QMC to perform electronic structure calculations. In QMC, a Monte Carlo simulation is used to solve the Schroedinger equation, taking advantage of its analogy to a classical diffusion process with branching. In the present work the author focuses on how to extend the usefulness of QMC to more meaningful molecular systems. This study is aimed at questions concerning polyatomic and large atomic number systems. The accuracy of the solution obtained is determined by the accuracy of the trial wave function`s nodal structure. Efforts in the group have given great emphasis to finding optimized wave functions for the QMC calculations. Little work had been done by systematically looking at a family of systems to see how the best wave functions evolve with system size. In this work the author presents a study of trial wave functions for C, CH, C{sub 2}H and C{sub 2}H{sub 2}. The goal is to study how to build wave functions for larger systems by accumulating knowledge from the wave functions of its fragments as well as gaining some knowledge on the usefulness of multi-reference wave functions. In a MC calculation of a heavy atom, for reasonable time steps most moves for core electrons are rejected. For this reason true equilibration is rarely achieved. A method proposed by Batrouni and Reynolds modifies the way the simulation is performed without altering the final steady-state solution. It introduces an acceleration matrix chosen so that all coordinates (i.e., of core and valence electrons) propagate at comparable speeds. A study of the results obtained using their proposed matrix suggests that it may not be the optimum choice. In this work the author has found that the desired mixing of coordinates between core and valence electrons is not achieved when using this matrix. A bibliography of 175 references is included.
Quantum Monte Carlo methods and lithium cluster properties. [Atomic clusters
Energy Technology Data Exchange (ETDEWEB)
Owen, R.K.
1990-12-01
Properties of small lithium clusters with sizes ranging from n = 1 to 5 atoms were investigated using quantum Monte Carlo (QMC) methods. Cluster geometries were found from complete active space self consistent field (CASSCF) calculations. A detailed development of the QMC method leading to the variational QMC (V-QMC) and diffusion QMC (D-QMC) methods is shown. The many-body aspect of electron correlation is introduced into the QMC importance sampling electron-electron correlation functions by using density dependent parameters, and are shown to increase the amount of correlation energy obtained in V-QMC calculations. A detailed analysis of D-QMC time-step bias is made and is found to be at least linear with respect to the time-step. The D-QMC calculations determined the lithium cluster ionization potentials to be 0.1982(14) (0.1981), 0.1895(9) (0.1874(4)), 0.1530(34) (0.1599(73)), 0.1664(37) (0.1724(110)), 0.1613(43) (0.1675(110)) Hartrees for lithium clusters n = 1 through 5, respectively; in good agreement with experimental results shown in the brackets. Also, the binding energies per atom was computed to be 0.0177(8) (0.0203(12)), 0.0188(10) (0.0220(21)), 0.0247(8) (0.0310(12)), 0.0253(8) (0.0351(8)) Hartrees for lithium clusters n = 2 through 5, respectively. The lithium cluster one-electron density is shown to have charge concentrations corresponding to nonnuclear attractors. The overall shape of the electronic charge density also bears a remarkable similarity with the anisotropic harmonic oscillator model shape for the given number of valence electrons.
Quantum Monte Carlo methods and lithium cluster properties
Energy Technology Data Exchange (ETDEWEB)
Owen, R.K.
1990-12-01
Properties of small lithium clusters with sizes ranging from n = 1 to 5 atoms were investigated using quantum Monte Carlo (QMC) methods. Cluster geometries were found from complete active space self consistent field (CASSCF) calculations. A detailed development of the QMC method leading to the variational QMC (V-QMC) and diffusion QMC (D-QMC) methods is shown. The many-body aspect of electron correlation is introduced into the QMC importance sampling electron-electron correlation functions by using density dependent parameters, and are shown to increase the amount of correlation energy obtained in V-QMC calculations. A detailed analysis of D-QMC time-step bias is made and is found to be at least linear with respect to the time-step. The D-QMC calculations determined the lithium cluster ionization potentials to be 0.1982(14) [0.1981], 0.1895(9) [0.1874(4)], 0.1530(34) [0.1599(73)], 0.1664(37) [0.1724(110)], 0.1613(43) [0.1675(110)] Hartrees for lithium clusters n = 1 through 5, respectively; in good agreement with experimental results shown in the brackets. Also, the binding energies per atom was computed to be 0.0177(8) [0.0203(12)], 0.0188(10) [0.0220(21)], 0.0247(8) [0.0310(12)], 0.0253(8) [0.0351(8)] Hartrees for lithium clusters n = 2 through 5, respectively. The lithium cluster one-electron density is shown to have charge concentrations corresponding to nonnuclear attractors. The overall shape of the electronic charge density also bears a remarkable similarity with the anisotropic harmonic oscillator model shape for the given number of valence electrons.
Practical schemes for accurate forces in quantum Monte Carlo
Moroni, S.; Saccani, S.; Filippi, C.
2014-01-01
While the computation of interatomic forces has become a well-established practice within variational Monte Carlo (VMC), the use of the more accurate Fixed-Node Diffusion Monte Carlo (DMC) method is still largely limited to the computation of total energies on structures obtained at a lower level of
Calkins, Mathew; Gates,, S James; Golding, William M
2015-01-01
Starting with valise supermultiplets obtained from 0-branes plus field redefinitions, valise adinkra networks, and the "Garden Algebra," we discuss an architecture for algorithms that (starting from on-shell theories and, through a well-defined computation procedure), search for off-shell completions. We show in one dimension how to directly attack the notorious "off-shell auxiliary field" problem of supersymmetry with algorithms in the adinkra network-world formulation.
Calkins, Mathew; Gates, D. E. A.; Gates, S. James; Golding, William M.
2015-04-01
Starting with valise supermultiplets obtained from 0-branes plus field redefinitions, valise adinkra networks, and the "Garden Algebra," we discuss an architecture for algorithms that (starting from on-shell theories and, through a well-defined computation procedure), search for off-shell completions. We show in one dimension how to directly attack the notorious "off-shell auxiliary field" problem of supersymmetry with algorithms in the adinkra network-world formulation.
Monte Carlo simulation of quantum Zeno effect in the brain
Georgiev, Danko
2014-01-01
Environmental decoherence appears to be the biggest obstacle for successful construction of quantum mind theories. Nevertheless, the quantum physicist Henry Stapp promoted the view that the mind could utilize quantum Zeno effect to influence brain dynamics and that the efficacy of such mental efforts would not be undermined by environmental decoherence of the brain. To address the physical plausibility of Stapp's claim, we modeled the brain using quantum tunneling of an electron in a multiple...
Quantum spin models with long-range interactions and tunnelings: a quantum Monte Carlo study
Maik, Michał; Hauke, Philipp; Dutta, Omjyoti; Zakrzewski, Jakub; Lewenstein, Maciej
2012-11-01
We use a quantum Monte Carlo method to investigate various classes of two-dimensional spin models with long-range interactions at low temperatures. In particular, we study a dipolar XXZ model with U(1) symmetry that appears as a hard-core boson limit of an extended Hubbard model describing polarized dipolar atoms or molecules in an optical lattice. Tunneling, in such a model, is short-range, whereas density-density couplings decay with distance following a cubic power law. We also investigate an XXZ model with long-range couplings of all three spin components—such a model describes a system of ultracold ions in a lattice of microtraps. We describe an approximate phase diagram for such systems at zero and at finite temperature, and compare their properties. In particular, we compare the extent of crystalline, superfluid and supersolid phases. Our predictions apply directly to current experiments with mesoscopic numbers of polar molecules and trapped ions.
Confidence and efficiency scaling in Variational Quantum Monte Carlo calculations
Delyon, François; Holzmann, Markus
2016-01-01
Based on the central limit theorem, we discuss the problem of evaluation of the statistical error of Monte Carlo calculations using a time discretized diffusion process. We present a robust and practical method to determine the effective variance of general observables and show how to verify the equilibrium hypothesis by the Kolmogorov-Smirnov test. We then derive scaling laws of the efficiency illustrated by Variational Monte Carlo calculations on the two dimensional electron gas.
Booth, George H; Chan, Garnet Kin-Lic
2012-11-21
In this communication, we propose a method for obtaining isolated excited states within the full configuration interaction quantum Monte Carlo framework. This method allows for stable sampling with respect to collapse to lower energy states and requires no uncontrolled approximations. In contrast with most previous methods to extract excited state information from quantum Monte Carlo methods, this results from a modification to the underlying propagator, and does not require explicit orthogonalization, analytic continuation, transient estimators, or restriction of the Hilbert space via a trial wavefunction. Furthermore, we show that the propagator can directly yield frequency-domain correlation functions and spectral functions such as the density of states which are difficult to obtain within a traditional quantum Monte Carlo framework. We demonstrate this approach with pilot applications to the neon atom and beryllium dimer.
Systematic study of finite-size effects in quantum Monte Carlo calculations of real metallic systems
Energy Technology Data Exchange (ETDEWEB)
Azadi, Sam, E-mail: s.azadi@imperial.ac.uk; Foulkes, W. M. C. [Department of Physics, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom)
2015-09-14
We present a systematic and comprehensive study of finite-size effects in diffusion quantum Monte Carlo calculations of metals. Several previously introduced schemes for correcting finite-size errors are compared for accuracy and efficiency, and practical improvements are introduced. In particular, we test a simple but efficient method of finite-size correction based on an accurate combination of twist averaging and density functional theory. Our diffusion quantum Monte Carlo results for lithium and aluminum, as examples of metallic systems, demonstrate excellent agreement between all of the approaches considered.
An introduction to applied quantum mechanics in the Wigner Monte Carlo formalism
International Nuclear Information System (INIS)
The Wigner formulation of quantum mechanics is a very intuitive approach which allows the comprehension and prediction of quantum mechanical phenomena in terms of quasi-distribution functions. In this review, our aim is to provide a detailed introduction to this theory along with a Monte Carlo method for the simulation of time-dependent quantum systems evolving in a phase-space. This work consists of three main parts. First, we introduce the Wigner formalism, then we discuss in detail the Wigner Monte Carlo method and, finally, we present practical applications. In particular, the Wigner model is first derived from the Schrödinger equation. Then a generalization of the formalism due to Moyal is provided, which allows to recover important mathematical properties of the model. Next, the Wigner equation is further generalized to the case of many-body quantum systems. Finally, a physical interpretation of the negative part of a quasi-distribution function is suggested. In the second part, the Wigner Monte Carlo method, based on the concept of signed (virtual) particles, is introduced in detail for the single-body problem. Two extensions of the Wigner Monte Carlo method to quantum many-body problems are introduced, in the frameworks of time-dependent density functional theory and ab-initio methods. Finally, in the third and last part of this paper, applications to single- and many-body problems are performed in the context of quantum physics and quantum chemistry, specifically focusing on the hydrogen, lithium and boron atoms, the H2 molecule and a system of two identical Fermions. We conclude this work with a discussion on the still unexplored directions the Wigner Monte Carlo method could take in the next future
An introduction to applied quantum mechanics in the Wigner Monte Carlo formalism
Energy Technology Data Exchange (ETDEWEB)
Sellier, J.M., E-mail: jeanmichel.sellier@parallel.bas.bg [IICT, Bulgarian Academy of Sciences, Acad. G. Bonchev str. 25A, 1113 Sofia (Bulgaria); Nedjalkov, M. [IICT, Bulgarian Academy of Sciences, Acad. G. Bonchev str. 25A, 1113 Sofia (Bulgaria); Institute for Microelectronics, TU Wien, Gußhausstraße 27-29/E360, 1040 Wien (Austria); Dimov, I. [IICT, Bulgarian Academy of Sciences, Acad. G. Bonchev str. 25A, 1113 Sofia (Bulgaria)
2015-05-12
The Wigner formulation of quantum mechanics is a very intuitive approach which allows the comprehension and prediction of quantum mechanical phenomena in terms of quasi-distribution functions. In this review, our aim is to provide a detailed introduction to this theory along with a Monte Carlo method for the simulation of time-dependent quantum systems evolving in a phase-space. This work consists of three main parts. First, we introduce the Wigner formalism, then we discuss in detail the Wigner Monte Carlo method and, finally, we present practical applications. In particular, the Wigner model is first derived from the Schrödinger equation. Then a generalization of the formalism due to Moyal is provided, which allows to recover important mathematical properties of the model. Next, the Wigner equation is further generalized to the case of many-body quantum systems. Finally, a physical interpretation of the negative part of a quasi-distribution function is suggested. In the second part, the Wigner Monte Carlo method, based on the concept of signed (virtual) particles, is introduced in detail for the single-body problem. Two extensions of the Wigner Monte Carlo method to quantum many-body problems are introduced, in the frameworks of time-dependent density functional theory and ab-initio methods. Finally, in the third and last part of this paper, applications to single- and many-body problems are performed in the context of quantum physics and quantum chemistry, specifically focusing on the hydrogen, lithium and boron atoms, the H{sub 2} molecule and a system of two identical Fermions. We conclude this work with a discussion on the still unexplored directions the Wigner Monte Carlo method could take in the next future.
Quantum Monte Carlo Simulations of Adulteration Effect on Bond Alternating Spin=1/2 Chain
Zhang, Peng; Xu, Zhaoxin; Ying, Heping; Dai, Jianhui; Crompton, Peter
The S=1/2 Heisenberg chain with bond alternation and randomness of antiferromagnetic (AFM) and ferromagnetic (FM) interactions is investigated by quantum Monte Carlo simulations of loop/cluster algorithm. Our results have shown interesting finite temperature magnetic properties of this model. The relevance of our study to former investigation results is discussed.
Quantum Monte Carlo study of spin-polarized deuterium
Beslic, I.; Markic, L. Vranjes; Casulleras, J.; Boronat, J.
2012-01-01
The ground state properties of spin-polarized deuterium (D$\\downarrow$) at zero temperature are obtained by means of the diffusion Monte Carlo calculations within the fixed-node approximation. Three D$\\downarrow$ species have been investigated (D$\\downarrow_1$, D$\\downarrow_2$, D$\\downarrow_3$), corresponding respectively to one, two and three equally occupied nuclear spin states. Influence of the backflow correlations on the ground state energy of the systems is explored. The equilibrium den...
Study of dipole moments of LiSr and KRb molecules by quantum Monte Carlo methods
Guo, Shi; Mitas, Lubos; Reynolds, Peter J
2013-01-01
Heteronuclear dimers are of significant interest to experiments seeking to exploit ultracold polar molecules in a number of novel ways including precision measurement, quantum computing, and quantum simulation. We calculate highly accurate Born-Oppenheimer total energies and electric dipole moments as a function of internuclear separation for two such dimers, LiSr and KRb. We apply fully-correlated, high-accuracy quantum Monte Carlo methods for evaluating these molecular properties in a many-body framework. We use small-core effective potentials combined with multi-reference Slater-Jastrow trial wave functions to provide accurate nodes for the fixed-node diffusion Monte Carlo method. For reference and comparison, we calculate the same properties with Hartree-Fock and with restricted Configuration Interaction methods, and carefully assess the impact of the recovered many-body correlations on the calculated quantities.
Communication: Variation after response in quantum Monte Carlo.
Neuscamman, Eric
2016-08-28
We present a new method for modeling electronically excited states that overcomes a key failing of linear response theory by allowing the underlying ground state ansatz to relax in the presence of an excitation. The method is variational, has a cost similar to ground state variational Monte Carlo, and admits both open and periodic boundary conditions. We present preliminary numerical results showing that, when paired with the Jastrow antisymmetric geminal power ansatz, the variation-after-response formalism delivers accuracies for valence and charge transfer single excitations on par with equation of motion coupled cluster, while surpassing coupled cluster's accuracy for excitations with significant doubly excited character. PMID:27586897
Communication: Variation after response in quantum Monte Carlo
Neuscamman, Eric
2016-08-01
We present a new method for modeling electronically excited states that overcomes a key failing of linear response theory by allowing the underlying ground state ansatz to relax in the presence of an excitation. The method is variational, has a cost similar to ground state variational Monte Carlo, and admits both open and periodic boundary conditions. We present preliminary numerical results showing that, when paired with the Jastrow antisymmetric geminal power ansatz, the variation-after-response formalism delivers accuracies for valence and charge transfer single excitations on par with equation of motion coupled cluster, while surpassing coupled cluster's accuracy for excitations with significant doubly excited character.
Optimization of quantum Monte Carlo wave functions by energy minimization
Toulouse, J; Toulouse, Julien
2007-01-01
We study three wave function optimization methods based on energy minimization in a variational Monte Carlo framework: the Newton, linear and perturbative methods. In the Newton method, the parameter variations are calculated from the energy gradient and Hessian, using a reduced variance statistical estimator for the latter. In the linear method, the parameter variations are found by diagonalizing a non-symmetric estimator of the Hamiltonian matrix in the space spanned by the wave function and its derivatives with respect to the parameters, making use of a strong zero-variance principle. In the less computationally expensive perturbative method, the parameter variations are calculated by approximately solving the generalized eigenvalue equation of the linear method by a nonorthogonal perturbation theory. These general methods are illustrated here by the optimization of wave functions consisting of a Jastrow factor multiplied by an expansion in configuration state functions (CSFs) for the C$_2$ molecule, inclu...
CPMC-Lab: A MATLAB package for Constrained Path Monte Carlo calculations
Nguyen, Huy; Shi, Hao; Xu, Jie; Zhang, Shiwei
2014-12-01
We describe CPMC-Lab, a MATLAB program for the constrained-path and phaseless auxiliary-field Monte Carlo methods. These methods have allowed applications ranging from the study of strongly correlated models, such as the Hubbard model, to ab initio calculations in molecules and solids. The present package implements the full ground-state constrained-path Monte Carlo (CPMC) method in MATLAB with a graphical interface, using the Hubbard model as an example. The package can perform calculations in finite supercells in any dimensions, under periodic or twist boundary conditions. Importance sampling and all other algorithmic details of a total energy calculation are included and illustrated. This open-source tool allows users to experiment with various model and run parameters and visualize the results. It provides a direct and interactive environment to learn the method and study the code with minimal overhead for setup. Furthermore, the package can be easily generalized for auxiliary-field quantum Monte Carlo (AFQMC) calculations in many other models for correlated electron systems, and can serve as a template for developing a production code for AFQMC total energy calculations in real materials. Several illustrative studies are carried out in one- and two-dimensional lattices on total energy, kinetic energy, potential energy, and charge- and spin-gaps.
Sine-Gordon solitons, auxiliary fields and singular limit of a double pendulums chain
Energy Technology Data Exchange (ETDEWEB)
Cadoni, Mariano [Dipartimento di Fisica, Universita di Cagliari and I.N.F.N., Sezione di Cagliari, Cittadella Universitaria, 09042 Monserrato (Italy); Leo, Roberto De [Dipartimento di Fisica, Universita di Cagliari and I.N.F.N., Sezione di Cagliari, Cittadella Universitaria, 09042 Monserrato (Italy); Gaeta, Giuseppe [Dipartimento di Matematica, Universita di Milano, via Saldini 50, 20133 Milano (Italy)
2007-10-26
We consider the continuum version of an elastic chain supporting topological and non-topological degrees of freedom; this generalizes a model for the dynamics of DNA recently proposed and investigated by ourselves. In a certain limit, the non-topological degrees of freedom are frozen, and the model reduces to the sine-Gordon equations and thus supports well-known topological soliton solutions. We consider a (singular) perturbative expansion around this limit and study in particular how the non-topological field assumes the role of an auxiliary field. This provides a more general framework for the slaving of this degree of freedom on the topological one, already observed elsewhere in the context of the mentioned DNA model; in this framework one expects such a phenomenon to arise in a quite large class of field-theoretical models.
Giner, Emmanuel; Toulouse, Julien
2016-01-01
We explore the use in quantum Monte Carlo (QMC) of trial wave functions consisting of a Jastrow factor multiplied by a truncated configuration-interaction (CI) expansion in Slater determinants obtained from a CI perturbatively selected iteratively (CIPSI) calculation. In the CIPSI algorithm, the CI expansion is iteratively enlarged by selecting the best determinants using perturbation theory, which provides an optimal and automatic way of constructing truncated CI expansions approaching the full CI limit. We perform a systematic study of variational Monte Carlo (VMC) and fixed-node diffusion Monte Carlo (DMC) total energies of first-row atoms from B to Ne with different levels of optimization of the parameters (Jastrow parameters, coefficients of the determinants, and orbital parameters) in these trial wave functions. The results show that the reoptimization of the coefficients of the determinants in VMC (together with the Jastrow factor) leads to an important lowering of both VMC and DMC total energies, and ...
A Projector Quantum Monte Carlo Method for non-linear wavefunctions
Schwarz, Lauretta R; Booth, George H
2016-01-01
We reformulate the projected imaginary-time evolution of Full Configuration Interaction Quantum Monte Carlo in terms of a Lagrangian minimization. This naturally leads to the admission of polynomial complex wavefunction parameterizations, circumventing the exponential scaling of the approach. While previously these functions have traditionally inhabited the domain of Variational Monte Carlo, we consider recently developments for the identification of deep-learning neural networks to optimize this Lagrangian, which can be written as a modification of the propagator for the wavefunction dynamics. We demonstrate this approach with a form of Tensor Network State, and use it to find solutions to the strongly-correlated Hubbard model, as well as its application to a fully periodic ab-initio Graphene sheet. The number of variables which can be simultaneously optimized greatly exceeds alternative formulations of Variational Monte Carlo, allowing for systematic improvability of the wavefunction flexibility towards exa...
Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo
Azadi, Sam; Cohen, R. E.
2016-08-01
We studied the low-pressure (0-10 GPa) phase diagram of crystalline benzene using quantum Monte Carlo and density functional theory (DFT) methods. We performed diffusion quantum Monte Carlo (DMC) calculations to obtain accurate static phase diagrams as benchmarks for modern van der Waals density functionals. Using density functional perturbation theory, we computed the phonon contributions to the free energies. Our DFT enthalpy-pressure phase diagrams indicate that the Pbca and P21/c structures are the most stable phases within the studied pressure range. The DMC Gibbs free-energy calculations predict that the room temperature Pbca to P21/c phase transition occurs at 2.1(1) GPa. This prediction is consistent with available experimental results at room temperature. Our DMC calculations give 50.6 ± 0.5 kJ/mol for crystalline benzene lattice energy.
Pair correlations in iron-based superconductors: Quantum Monte Carlo study
Energy Technology Data Exchange (ETDEWEB)
Kashurnikov, V.A.; Krasavin, A.V., E-mail: avkrasavin@gmail.com
2014-08-01
The new generalized quantum continuous time world line Monte Carlo algorithm was developed to calculate pair correlation functions for two-dimensional FeAs-clusters modeling of iron-based superconductors using a two-orbital model. The data obtained for clusters with sizes up to 10×10 FeAs-cells favor the possibility of an effective charge carrier's attraction that is corresponding the A{sub 1g}-symmetry, at some parameters of interaction. The analysis of pair correlations depending on the cluster size, temperature, interaction, and the type of symmetry of the order parameter is carried out. - Highlights: • New generalized quantum continuous time world line Monte Carlo algorithm is developed. • Pair correlation functions for two-dimensional FeAs-clusters are calculated. • Parameters of two-orbital model corresponding to attraction of carriers are defined.
Charged vanadium-benzene multidecker clusters: DFT and quantum Monte Carlo study
Energy Technology Data Exchange (ETDEWEB)
Tokár, K.; Derian, R. [Institute of Physics, CCMS, Slovak Academy of Sciences, 84511 Bratislava (Slovakia); Mitas, L. [Department of Physics, North Carolina State University, Raleigh, North Carolina 27695-8202 (United States); Štich, I., E-mail: ivan.stich@savba.sk [Institute of Physics, CCMS, Slovak Academy of Sciences, 84511 Bratislava (Slovakia); Ruprecht A. Institute of Technology, Bratislava (Slovakia)
2016-02-14
Using explicitly correlated fixed-node quantum Monte Carlo and density functional theory (DFT) methods, we study electronic properties, ground-state multiplets, ionization potentials, electron affinities, and low-energy fragmentation channels of charged half-sandwich and multidecker vanadium-benzene systems with up to 3 vanadium atoms, including both anions and cations. It is shown that, particularly in anions, electronic correlations play a crucial role; these effects are not systematically captured with any commonly used DFT functionals such as gradient corrected, hybrids, and range-separated hybrids. On the other hand, tightly bound cations can be described qualitatively by DFT. A comparison of DFT and quantum Monte Carlo provides an in-depth understanding of the electronic structure and properties of these correlated systems. The calculations also serve as a benchmark study of 3d molecular anions that require a balanced many-body description of correlations at both short- and long-range distances.
A Pipelined and Parallel Architecture for Quantum Monte Carlo Simulations on FPGAs
Directory of Open Access Journals (Sweden)
Akila Gothandaraman
2010-01-01
Full Text Available Recent advances in Field-Programmable Gate Array (FPGA technology make reconfigurable computing using FPGAs an attractive platform for accelerating scientific applications. We develop a deeply pipelined and parallel architecture for Quantum Monte Carlo simulations using FPGAs. Quantum Monte Carlo simulations enable us to obtain the structural and energetic properties of atomic clusters. We experiment with different pipeline structures for each component of the design and develop a deeply pipelined architecture that provides the best performance in terms of achievable clock rate, while at the same time has a modest use of the FPGA resources. We discuss the details of the pipelined and generic architecture that is used to obtain the potential energy and wave function of a cluster of atoms.
Open-Source Development Experiences in Scientific Software: The HANDE Quantum Monte Carlo Project
Directory of Open Access Journals (Sweden)
J. S. Spencer
2015-11-01
Full Text Available The HANDE quantum Monte Carlo project offers accessible stochastic algorithms for general use for scientists in the field of quantum chemistry. HANDE is an ambitious and general high-performance code developed by a geographically-dispersed team with a variety of backgrounds in computational science. In the course of preparing a public, open-source release, we have taken this opportunity to step back and look at what we have done and what we hope to do in the future. We pay particular attention to development processes, the approach taken to train students joining the project, and how a flat hierarchical structure aids communication.
Seth, Priyanka; Krivenko, Igor; Ferrero, Michel; Parcollet, Olivier
2016-03-01
We present TRIQS/CTHYB, a state-of-the art open-source implementation of the continuous-time hybridisation expansion quantum impurity solver of the TRIQS package. This code is mainly designed to be used with the TRIQS library in order to solve the self-consistent quantum impurity problem in a multi-orbital dynamical mean field theory approach to strongly-correlated electrons, in particular in the context of realistic electronic structure calculations. It is implemented in C++ for efficiency and is provided with a high-level Python interface. The code ships with a new partitioning algorithm that divides the local Hilbert space without any user knowledge of the symmetries and quantum numbers of the Hamiltonian. Furthermore, we implement higher-order configuration moves and show that such moves are necessary to ensure ergodicity of the Monte Carlo in common Hamiltonians even without symmetry-breaking.
Quantum Monte-Carlo programming for atoms, molecules, clusters, and solids
Energy Technology Data Exchange (ETDEWEB)
Schattke, Wolfgang [Kiel Univ. (Germany). Inst. of Theoretical Physics and Astrophysics; Ikerbasque Foundation/Donostia International Physics Center, San Sebastian (Spain); Diez Muino, Ricardo [Centro de Fisica de Materiales CSIC-UPV/EHU (Spain); Donostia International Physics Center, San Sebastian (Spain)
2013-11-01
This is a book that initiates the reader into the basic concepts and practical applications of Quantum Monte Carlo. Because of the simplicity of its theoretical concept, the authors focus on the variational Quantum Monte Carlo scheme. The reader is enabled to proceed from simple examples as the hydrogen atom to advanced ones as the Lithium solid. In between, several intermediate steps are introduced, including the Hydrogen molecule (2 electrons), the Lithium atom (3 electrons) and expanding to an arbitrary number of electrons to finally treat the three-dimensional periodic array of Lithium atoms in a crystal. The book is unique, because it provides both theory and numerical programs. It pedagogically explains how to transfer into computational tools what is usually described in a theoretical textbook. It also includes the detailed physical understanding of methodology that cannot be found in a code manual. The combination of both aspects allows the reader to assimilate the fundamentals of Quantum Monte Carlo not only by reading but also by practice.
Quantum Monte Carlo algorithms for electronic structure at the petascale; the endstation project.
Energy Technology Data Exchange (ETDEWEB)
Kim, J; Ceperley, D M; Purwanto, W; Walter, E J; Krakauer, H; Zhang, S W; Kent, P.R. C; Hennig, R G; Umrigar, C; Bajdich, M; Kolorenc, J; Mitas, L
2008-10-01
Over the past two decades, continuum quantum Monte Carlo (QMC) has proved to be an invaluable tool for predicting of the properties of matter from fundamental principles. By solving the Schrodinger equation through a stochastic projection, it achieves the greatest accuracy and reliability of methods available for physical systems containing more than a few quantum particles. QMC enjoys scaling favorable to quantum chemical methods, with a computational effort which grows with the second or third power of system size. This accuracy and scalability has enabled scientific discovery across a broad spectrum of disciplines. The current methods perform very efficiently at the terascale. The quantum Monte Carlo Endstation project is a collaborative effort among researchers in the field to develop a new generation of algorithms, and their efficient implementations, which will take advantage of the upcoming petaflop architectures. Some aspects of these developments are discussed here. These tools will expand the accuracy, efficiency and range of QMC applicability and enable us to tackle challenges which are currently out of reach. The methods will be applied to several important problems including electronic and structural properties of water, transition metal oxides, nanosystems and ultracold atoms.
Sign Learning Kink-based (SiLK) Quantum Monte Carlo for molecular systems
International Nuclear Information System (INIS)
The Sign Learning Kink (SiLK) based Quantum Monte Carlo (QMC) method is used to calculate the ab initio ground state energies for multiple geometries of the H2O, N2, and F2 molecules. The method is based on Feynman’s path integral formulation of quantum mechanics and has two stages. The first stage is called the learning stage and reduces the well-known QMC minus sign problem by optimizing the linear combinations of Slater determinants which are used in the second stage, a conventional QMC simulation. The method is tested using different vector spaces and compared to the results of other quantum chemical methods and to exact diagonalization. Our findings demonstrate that the SiLK method is accurate and reduces or eliminates the minus sign problem
Sign learning kink-based (SiLK) quantum Monte Carlo for molecular systems
Ma, Xiaoyao; Loffler, Frank; Kowalski, Karol; Bhaskaran-Nair, Kiran; Jarrell, Mark; Moreno, Juana
2015-01-01
The Sign Learning Kink (SiLK) based Quantum Monte Carlo (QMC) method is used to calculate the ab initio ground state energies for multiple geometries of the H$_{2}$O, N$_2$, and F$_2$ molecules. The method is based on Feynman's path integral formulation of quantum mechanics and has two stages. The first stage is called the learning stage and reduces the well-known QMC minus sign problem by optimizing the linear combinations of Slater determinants which are used in the second stage, a conventional QMC simulation. The method is tested using different vector spaces and compared to the results of other quantum chemical methods and to exact diagonalization. Our findings demonstrate that the SiLK method is accurate and reduces or eliminates the minus sign problem.
Sign Learning Kink-based (SiLK) Quantum Monte Carlo for molecular systems.
Ma, Xiaoyao; Hall, Randall W; Löffler, Frank; Kowalski, Karol; Bhaskaran-Nair, Kiran; Jarrell, Mark; Moreno, Juana
2016-01-01
The Sign Learning Kink (SiLK) based Quantum Monte Carlo (QMC) method is used to calculate the ab initio ground state energies for multiple geometries of the H2O, N2, and F2 molecules. The method is based on Feynman's path integral formulation of quantum mechanics and has two stages. The first stage is called the learning stage and reduces the well-known QMC minus sign problem by optimizing the linear combinations of Slater determinants which are used in the second stage, a conventional QMC simulation. The method is tested using different vector spaces and compared to the results of other quantum chemical methods and to exact diagonalization. Our findings demonstrate that the SiLK method is accurate and reduces or eliminates the minus sign problem. PMID:26747795
Sign Learning Kink-based (SiLK) Quantum Monte Carlo for molecular systems
Ma, Xiaoyao; Hall, Randall W.; Löffler, Frank; Kowalski, Karol; Bhaskaran-Nair, Kiran; Jarrell, Mark; Moreno, Juana
2016-01-01
The Sign Learning Kink (SiLK) based Quantum Monte Carlo (QMC) method is used to calculate the ab initio ground state energies for multiple geometries of the H2O, N2, and F2 molecules. The method is based on Feynman's path integral formulation of quantum mechanics and has two stages. The first stage is called the learning stage and reduces the well-known QMC minus sign problem by optimizing the linear combinations of Slater determinants which are used in the second stage, a conventional QMC simulation. The method is tested using different vector spaces and compared to the results of other quantum chemical methods and to exact diagonalization. Our findings demonstrate that the SiLK method is accurate and reduces or eliminates the minus sign problem.
Sign learning kink-based (SiLK) quantum Monte Carlo for molecular systems
Energy Technology Data Exchange (ETDEWEB)
Ma, Xiaoyao; Hall, Randall W.; Loffler, Frank; Kowalski, Karol; Bhaskaran-Nair, Kiran; Jarrell, Mark; Moreno, Juana
2016-01-07
The Sign Learning Kink (SiLK) based Quantum Monte Carlo (QMC) method is used to calculate the ab initio ground state energies for multiple geometries of the H2O, N2, and F2 molecules. The method is based on Feynman’s path integral formulation of quantum mechanics and has two stages. The first stage is called the learning stage and reduces the well-known QMC minus sign problem by optimizing the linear combinations of Slater determinants which are used in the second stage, a conventional QMC simulation. The method is tested using different vector spaces and compared to the results of other quantum chemical methods and to exact diagonalization. Our findings demonstrate that the SiLK method is accurate and reduces or eliminates the minus sign problem.
Sign Learning Kink-based (SiLK) Quantum Monte Carlo for molecular systems
Energy Technology Data Exchange (ETDEWEB)
Ma, Xiaoyao [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Hall, Randall W. [Department of Natural Sciences and Mathematics, Dominican University of California, San Rafael, California 94901 (United States); Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Löffler, Frank [Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Kowalski, Karol [William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, Richland, Washington 99352 (United States); Bhaskaran-Nair, Kiran; Jarrell, Mark; Moreno, Juana [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States)
2016-01-07
The Sign Learning Kink (SiLK) based Quantum Monte Carlo (QMC) method is used to calculate the ab initio ground state energies for multiple geometries of the H{sub 2}O, N{sub 2}, and F{sub 2} molecules. The method is based on Feynman’s path integral formulation of quantum mechanics and has two stages. The first stage is called the learning stage and reduces the well-known QMC minus sign problem by optimizing the linear combinations of Slater determinants which are used in the second stage, a conventional QMC simulation. The method is tested using different vector spaces and compared to the results of other quantum chemical methods and to exact diagonalization. Our findings demonstrate that the SiLK method is accurate and reduces or eliminates the minus sign problem.
Electron density of states of Fe-based superconductors: Quantum trajectory Monte Carlo method
Kashurnikov, V. A.; Krasavin, A. V.; Zhumagulov, Ya. V.
2016-03-01
The spectral and total electron densities of states in two-dimensional FeAs clusters, which simulate iron-based superconductors, have been calculated using the generalized quantum Monte Carlo algorithm within the full two-orbital model. Spectra have been reconstructed by solving the integral equation relating the Matsubara Green's function and spectral density by the method combining the gradient descent and Monte Carlo algorithms. The calculations have been performed for clusters with dimensions up to 10 × 10 FeAs cells. The profiles of the Fermi surface for the entire Brillouin zone have been presented in the quasiparticle approximation. Data for the total density of states near the Fermi level have been obtained. The effect of the interaction parameter, size of the cluster, and temperature on the spectrum of excitations has been studied.
Diffusion Quantum Monte Carlo Study of Martensitic Phase Transition: The Case of Phosphorene
Reeves, Kyle G; Kanai, Yosuke
2016-01-01
Recent technical advances in dealing with finite-size errors make quantum Monte Carlo methods quite appealing for treating extended systems in electronic structure calculations, especially when commonly-used density functional theory (DFT) methods might not be satisfactory. We present a theoretical study of martensitic phase transition of a two-dimensional phosphorene by employing diffusion Monte Carlo (DMC) approach to investigate the energetics of this phase transition. The DMC calculation supports DFT prediction of having a rather diffusive barrier that is characterized by having two transition states, in addition to confirming that the so-called black and blue phases of phosphorene are essentially degenerate. At the same time, the calculation shows the importance of treating correlation energy accurately for describing the energy changes in the martensitic phase transition, as is already widely appreciated for chemical bond formation/dissociation. Building on the atomistic characterization of the phase tr...
Fixed-node errors in quantum Monte Carlo: interplay of electron density and node nonlinearities
Rasch, Kevin M; Mitas, Lubos
2013-01-01
We elucidate the origin of large differences (twofold or more) in valence fixed-node errors between the first- vs second-row atom systems for single-configuration trial wave functions. The differences are studied on a set of atoms, molecules, and Si, C solids. These systems are valence isoelectronic and have similar correlation energies, bond patterns, geometries, ground states, and symmetries. We show that the key reasons are the differences between the electron densities combined with the degree of node nonlinearities. The findings reveal how the accuracy of the quantum Monte Carlo varies across a variety of systems and provide new perspectives on the origins of the fixed-node biases.
Theory of Finite Size Effects for Electronic Quantum Monte Carlo Calculations of Liquids and Solids
Holzmann, Markus; Morales, Miguel A; Tubmann, Norm M; Ceperley, David M; Pierleoni, Carlo
2016-01-01
Concentrating on zero temperature Quantum Monte Carlo calculations of electronic systems, we give a general description of the theory of finite size extrapolations of energies to the thermodynamic limit based on one and two-body correlation functions. We introduce new effective procedures, such as using the potential and wavefunction split-up into long and short range functions to simplify the method and we discuss how to treat backflow wavefunctions. Then we explicitly test the accuracy of our method to correct finite size errors on example hydrogen and helium many-body systems and show that the finite size bias can be drastically reduced for even small systems.
A study of potential energy curves from the model space quantum Monte Carlo method
Energy Technology Data Exchange (ETDEWEB)
Ohtsuka, Yuhki; Ten-no, Seiichiro, E-mail: tenno@cs.kobe-u.ac.jp [Department of Computational Sciences, Graduate School of System Informatics, Kobe University, Nada-ku, Kobe 657-8501 (Japan)
2015-12-07
We report on the first application of the model space quantum Monte Carlo (MSQMC) to potential energy curves (PECs) for the excited states of C{sub 2}, N{sub 2}, and O{sub 2} to validate the applicability of the method. A parallel MSQMC code is implemented with the initiator approximation to enable efficient sampling. The PECs of MSQMC for various excited and ionized states are compared with those from the Rydberg-Klein-Rees and full configuration interaction methods. The results indicate the usefulness of MSQMC for precise PECs in a wide range obviating problems concerning quasi-degeneracy.
Pair correlation functions of FeAs-based superconductors: Quantum Monte Carlo study
Kashurnikov, V. A.; Krasavin, A. V.
2015-01-01
The new generalized quantum continuous time world line Monte Carlo algorithm was developed to calculate pair correlation functions for two-dimensional FeAs-clusters modeling of iron-based superconductors within the framework of the two-orbital model. The analysis of pair correlations depending on the cluster size, temperature, interaction, and the type of symmetry of the order parameter is carried out. The data obtained for clusters with sizes up to 1 0x1 0 FeAs-cells favor the possibility of an effective charge carrier's attraction that is corresponding the A1g-symmetry, at some parameters of interaction.
Quantum Monte Carlo simulation of suprafluidity with fermions in a two dimensional optical lattice
International Nuclear Information System (INIS)
Based on a Projector Quantum Monte Carlo Simulation, we examine the ground state properties of the attractive 2D fermionic Hubbard model. The main focus is on the supersolid phase, where in a periodic system it is known that the superfluid phase coexists with a crystalline structure (CDW-phase) at density n=1. We obtain the conditions for such a phase when the system is confined in a harmonic trap. Furthermore, we consider the BCS-BEC crossover region in a periodic system.
A Monte Carlo-quantum mechanics study of a solvatochromic π* probe.
Domínguez, Moisés; Rezende, Marcos Caroli
2016-09-01
The solvation and the solvatochromic behavior of 5-(dimethylamino)-5'-nitro-2,2'-bithiophene 1, the basis of a π* scale of solvent polarities, was investigated theoretically in toluene, dichloromethane, methanol and formamide with a Monte Carlo and quantum mechanics (QM/MM) iterative approach. The calculated transition energies of the solvatochromic band of 1, obtained as averages of statistically uncorrelated configurations, including the solute and explicit solvent molecules of the first solvation layer, besides showing good agreement with the experimental transitions, reproduced very well the positive solvatochromism of this probe in various solvents. PMID:27553303
Chiral 2N and 3N interactions and quantum Monte Carlo applications
Directory of Open Access Journals (Sweden)
Gezerlis Alexandros
2016-01-01
Full Text Available Chiral Effective Field Theory (EFT two- and three-nucleon forces are now widely employed. Since they were originally formulated in momentum space, these interactions were non-local, making them inaccessible to Quantum Monte Carlo (QMC methods. We have recently derived a local version of chiral EFT nucleon-nucleon and three-nucleon interactions, which we also used in QMC calculations for neutron matter and light nuclei. In this contribution I go over the basics of local chiral EFT and then summarize recent results.
Anagnostopoulos, Konstantinos N; Hanada, Masanori; Nishimura, Jun; Takeuchi, Shingo
2008-01-18
We present the first Monte Carlo results for supersymmetric matrix quantum mechanics with 16 supercharges at finite temperature. The recently proposed nonlattice simulation enables us to include the effects of fermionic matrices in a transparent and reliable manner. The internal energy nicely interpolates the weak coupling behavior obtained by the high temperature expansion, and the strong coupling behavior predicted from the dual black-hole geometry. The Polyakov line asymptotes at low temperature to a characteristic behavior for a deconfined theory, suggesting the absence of a phase transition. These results provide highly nontrivial evidence for the gauge-gravity duality. PMID:18232852
Ab-initio molecular dynamics simulation of liquid water by Quantum Monte Carlo
Zen, Andrea; Mazzola, Guglielmo; Guidoni, Leonardo; Sorella, Sandro
2014-01-01
Despite liquid water is ubiquitous in chemical reactions at roots of life and climate on earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum chemistry. In this article we present a room temperature simulation of liquid water based on the potential energy surface obtained by a many-body wave function through quantum Monte Carlo (QMC) methods. The simulated properties are in excellent agreement with recent neutron scattering and X-ray experiments, particularly concerning the position of the oxygen-oxygen peak in the radial distribution function, at variance of previous Density Functional Theory attempts. Given the excellent performances of QMC on large scale supercomputers, this work opens new perspectives for predictive and reliable ab-initio simulations of complex chemical systems.
Azizi, Sajad
2016-01-01
We have investigated the quantum dynamics of two ultracold bosons inside an atomic waveguide for two different confinement geometries (cigar-shaped and toroidal waveguides) by quantum Monte Carlo methods. For quasi-1D gases, the confining potential of the waveguide leads to the so-called confinement induced resonance (CIR), results in the phase transition of the gas to the impenetrable bosonic regime (known as TG gas). In this regime the bosons repel each other strongly and behave like fermions. We reproduce CIR for a cigar-shaped waveguide and analyze the behavior of the system for different conditions. Moreover, our analysis demonstrates appearance of CIR for a toroidal waveguide. Particularly, we show that the resonance position is dependent on the size of the waveguide, which is in contrast to the cigar shaped waveguides for which it is universal.
Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo
Energy Technology Data Exchange (ETDEWEB)
Zen, Andrea, E-mail: a.zen@ucl.ac.uk [Dipartimento di Fisica, “La Sapienza” - Università di Roma, piazzale Aldo Moro 5, 00185 Rome (Italy); London Centre for Nanotechnology, University College London, London WC1E 6BT (United Kingdom); Luo, Ye, E-mail: xw111luoye@gmail.com; Mazzola, Guglielmo, E-mail: gmazzola@phys.ethz.ch; Sorella, Sandro, E-mail: sorella@sissa.it [SISSA–International School for Advanced Studies, Via Bonomea 26, 34136 Trieste (Italy); Democritos Simulation Center CNR–IOM Istituto Officina dei Materiali, 34151 Trieste (Italy); Guidoni, Leonardo, E-mail: leonardo.guidoni@univaq.it [Dipartimento di Fisica, “La Sapienza” - Università di Roma, piazzale Aldo Moro 5, 00185 Rome (Italy); Dipartimento di Scienze Fisiche e Chimiche, Università degli Studi dell’ Aquila, via Vetoio, 67100 L’ Aquila (Italy)
2015-04-14
Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum chemistry. In this article, we present a room temperature simulation of liquid water based on the potential energy surface obtained by a many-body wave function through quantum Monte Carlo (QMC) methods. The simulated properties are in good agreement with recent neutron scattering and X-ray experiments, particularly concerning the position of the oxygen-oxygen peak in the radial distribution function, at variance of previous density functional theory attempts. Given the excellent performances of QMC on large scale supercomputers, this work opens new perspectives for predictive and reliable ab initio simulations of complex chemical systems.
Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo
Azadi, Sam
2016-01-01
We study the low-pressure (0 to 10 GPa) phase diagram of crystalline benzene using quantum Monte Carlo (QMC) and density functional theory (DFT) methods. We consider the $Pbca$, $P4_32_12$, and $P2_1/c$ structures as the best candidates for phase I and phase II. We perform diffusion quantum Monte Carlo (DMC) calculations to obtain accurate static phase diagrams as benchmarks for modern van der Waals density functionals. We use density functional perturbation theory to compute phonon contribution in the free-energy calculations. Our DFT enthalpy-pressure phase diagram indicates that the $Pbca$ and $P2_1/c$ structures are the most stable phases within the studied pressure range. The DMC Gibbs free-energy calculations predict that the room temperature $Pbca$ to $P2_1/c$ phase transition occurs at 2.1(1) GPa. This prediction is consistent with available experimental results at room temperature. Our DMC calculations show an estimate of 50.6$\\pm$0.5 kJ/mol for crystalline benzene lattice energy.
International Nuclear Information System (INIS)
Although the leading-order scaling of entanglement entropy is non-universal at a quantum critical point (QCP), sub-leading scaling can contain universal behaviour. Such universal quantities are commonly studied in non-interacting field theories, however it typically requires numerical calculation to access them in interacting theories. In this paper, we use large-scale T = 0 quantum Monte Carlo simulations to examine in detail the second Rényi entropy of entangled regions at the QCP in the transverse-field Ising model in 2 + 1 space–time dimensions—a fixed point for which there is no exact result for the scaling of entanglement entropy. We calculate a universal coefficient of a vertex-induced logarithmic scaling for a polygonal entangled subregion, and compare the result to interacting and non-interacting theories. We also examine the shape-dependence of the Rényi entropy for finite-size toroidal lattices divided into two entangled cylinders by smooth boundaries. Remarkably, we find that the dependence on cylinder length follows a shape-dependent function calculated previously by Stephan et al (2013 New J. Phys. 15 015004) at the QCP corresponding to the 2 + 1 dimensional quantum Lifshitz free scalar field theory. The quality of the fit of our data to this scaling function, as well as the apparent cutoff-independent coefficient that results, presents tantalizing evidence that this function may reflect universal behaviour across these and other very disparate QCPs in 2 + 1 dimensional systems. (paper)
Aneesu-Rahman Prize Lecture: The ``sign problem'' in Quantum Monte Carlo
Ceperley, D. M.
1998-03-01
Quantum simulation methods have been quite successful in giving exact results for certain systems, primarily bosons(Ceperley, D.M. , Rev. Mod. Phys. 67), 279 (1995).. Use of the same techniques in general quantum systems leads to the so-called ``sign problem''; the results are correct but the methods are very inefficient. There are two important questions to ask of a proposed method. Given enough computer time can arbitrarily accurate results be obtained? If so, how long does it take to achieve a given error? There are several methods (released-node or transient estimate) that are exact; the difficulty is in finding a method which also scales well with the number of quantum degrees of freedom. Exact methods, in general, scale exponentially with the number of fermions and in the inverse temperature (or accuracy). At root, the fact that wavefunction is complex or changes sign, gives rise to the poor scaling and the ``sign problem.'' It is not the fermion nature of the system, per se, that causes the difficulty. The desired state is not the absolute ground state. Methods which cancel random walks from positive and negative regions have also been limited to quite small systems because they scale poorly. There are a variety of approximate simulation methods which do scale well, such as variational Monte Carlo, and a variety of fixed-node methods (restricted Path Integral Monte Carlo at non-zero temperature and constrained path methods for lattice models) which fix only boundary conditions not the sampling function. For many systems, the variational and fixed-node methods can be very accurate. The lecture notes and references are on my group's homepage.
Kartsev, PF
2003-01-01
An exact numerical algorithm based on the diagrammatic quantum Monte Carlo method in the momentum representation is proposed; in many cases, this algorithm is free of the sign problem and extends the class of models that can be analyzed by cluster methods. The weakening of the sign problem is demons
Burkatzki, M.; Filippi, Claudia; Dolg, M.
2008-01-01
We extend our recently published set of energy-consistent scalar-relativistic Hartree–Fock pseudopotentials by the 3d-transition metal elements, scandium through zinc. The pseudopotentials do not exhibit a singularity at the nucleus and are therefore suitable for quantum Monte Carlo (QMC) calculatio
Fracchia, F.; Filippi, C.; Amovilli, C.
2014-01-01
We present here several novel features of our recently proposed Jastrow linear generalized valence bond (J-LGVB) wave functions, which allow a consistently accurate description of complex potential energy surfaces (PES) of medium-large systems within quantum Monte Carlo (QMC). In particular, we deve
Kersten, Jennifer; Alavi, Ali
2016-01-01
The Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has proved able to provide near-exact solutions to the electronic Schr\\"odinger equation within a finite orbital basis set, without relying on an expansion about a reference state. However, a drawback to the approach is that being based on an expansion of Slater determinants, the FCIQMC method suffers from a basis set incompleteness error that decays very slowly with the size of the employed single particle basis. The FCIQMC results obtained in a small basis set can be improved significantly with explicitly correlated techniques. Here, we present a study that assesses and compares two contrasting `universal' explicitly correlated approaches that fit into the FCIQMC framework; the $[2]_{R12}$ method of Valeev {\\em et al.}, and the explicitly correlated canonical transcorrelation approach of Yanai {\\em et al}. The former is an {\\em a posteriori} internally-contracted perturbative approach, while the latter transforms the Hamiltonian prior to...
Dubecký, Matúš; Jurečka, Petr; Mitas, Lubos; Hobza, Pavel; Otyepka, Michal
2014-01-01
Reliable theoretical predictions of noncovalent interaction energies, which are important e.g. in drug-design and hydrogen-storage applications, belong to longstanding challenges of contemporary quantum chemistry. In this respect, the fixed-node diffusion Monte Carlo (FN-DMC) is a promising alternative to the commonly used ``gold standard'' coupled-cluster CCSD(T)/CBS method for its benchmark accuracy and favourable scaling, in contrast to other correlated wave function approaches. This work is focused on the analysis of protocols and possible tradeoffs for FN-DMC estimations of noncovalent interaction energies and proposes a significantly more efficient yet accurate computational protocol using simplified explicit correlation terms. Its performance is illustrated on a number of weakly bound complexes, including water dimer, benzene/hydrogen, T-shape benzene dimer and stacked adenine-thymine DNA base pair complex. The proposed protocol achieves excellent agreement ($\\sim$0.2 kcal/mol) with respect to the reli...
A Quantum Monte Carlo Study of mono(benzene)TM and bis(benzene)TM Systems
Bennett, M Chandler; Mitas, Lubos
2016-01-01
We present a study of mono(benzene)TM and bis(benzene)TM systems, where TM={Mo,W}. We calculate the binding energies by quantum Monte Carlo (QMC) approaches and compare the results with other methods and available experiments. The orbitals for the determinantal part of each trial wave function were generated from several types of DFT in order to optimize for fixed-node errors. We estimate and compare the size of the fixed-node errors for both the Mo and W systems with regard to the electron density and degree of localization in these systems. For the W systems we provide benchmarking results of the binding energies, given that experimental data is not available.
Constrained-path quantum Monte Carlo approach for non-yrast states within the shell model
Energy Technology Data Exchange (ETDEWEB)
Bonnard, J. [INFN, Sezione di Padova, Padova (Italy); LPC Caen, ENSICAEN, Universite de Caen, CNRS/IN2P3, Caen (France); Juillet, O. [LPC Caen, ENSICAEN, Universite de Caen, CNRS/IN2P3, Caen (France)
2016-04-15
The present paper intends to present an extension of the constrained-path quantum Monte Carlo approach allowing to reconstruct non-yrast states in order to reach the complete spectroscopy of nuclei within the interacting shell model. As in the yrast case studied in a previous work, the formalism involves a variational symmetry-restored wave function assuming two central roles. First, it guides the underlying Brownian motion to improve the efficiency of the sampling. Second, it constrains the stochastic paths according to the phaseless approximation to control sign or phase problems that usually plague fermionic QMC simulations. Proof-of-principle results in the sd valence space are reported. They prove the ability of the scheme to offer remarkably accurate binding energies for both even- and odd-mass nuclei irrespective of the considered interaction. (orig.)
Ground-state properties of LiH by reptation quantum Monte Carlo methods.
Ospadov, Egor; Oblinsky, Daniel G; Rothstein, Stuart M
2011-05-01
We apply reptation quantum Monte Carlo to calculate one- and two-electron properties for ground-state LiH, including all tensor components for static polarizabilities and hyperpolarizabilities to fourth-order in the field. The importance sampling is performed with a large (QZ4P) STO basis set single determinant, directly obtained from commercial software, without incurring the overhead of optimizing many-parameter Jastrow-type functions of the inter-electronic and internuclear distances. We present formulas for the electrical response properties free from the finite-field approximation, which can be problematic for the purposes of stochastic estimation. The α, γ, A and C polarizability values are reasonably consistent with recent determinations reported in the literature, where they exist. A sum rule is obeyed for components of the B tensor, but B(zz,zz) as well as β(zzz) differ from what was reported in the literature. PMID:21445452
Boosting the accuracy and speed of quantum Monte Carlo: size-consistency and time-step
Zen, Andrea; Gillan, Michael J; Michaelides, Angelos; Alfè, Dario
2016-01-01
Diffusion Monte Carlo (DMC) simulations for fermions are becoming the standard to provide high quality reference data in systems that are too large to be investigated via quantum chemical approaches. DMC with the fixed-node approximation relies on modifications of the Green function to avoid singularities near the nodal surface of the trial wavefunction. We show that these modifications affect the DMC energies in a way that is not size-consistent, resulting in large time-step errors. Building on the modifications of Umrigar {\\em et al.} and of DePasquale {\\em et al.} we propose a simple Green function modification that restores size-consistency to large values of time-step; substantially reducing the time-step errors. The new algorithm also yields remarkable speedups of up to two orders of magnitude in the calculation of molecule-molecule binding energies and crystal cohesive energies, thus extending the horizons of what is possible with DMC.
Linear-scaling quantum Monte Carlo technique with non-orthogonal localized orbitals
International Nuclear Information System (INIS)
We have reformulated the quantum Monte Carlo (QMC) technique so that a large part of the calculation scales linearly with the number of atoms. The reformulation is related to a recent alternative proposal for achieving linear-scaling QMC, based on maximally localized Wannier orbitals (MLWO), but has the advantage of greater simplicity. The technique we propose draws on methods recently developed for linear-scaling density functional theory. We report tests of the new technique on the insulator MgO, and show that its linear-scaling performance is somewhat better than that achieved by the MLWO approach. Implications for the application of QMC to large complex systems are pointed out. (letter to the editor)
Resonating Valence Bond Quantum Monte Carlo: Application to the ozone molecule
Azadi, Sam; Kühne, Thomas D
2015-01-01
We study the potential energy surface of the ozone molecule by means of Quantum Monte Carlo simulations based on the resonating valence bond concept. The trial wave function consists of an antisymmetrized geminal power arranged in a single-determinant that is multiplied by a Jastrow correlation factor. Whereas the determinantal part incorporates static correlation effects, the augmented real-space correlation factor accounts for the dynamics electron correlation. The accuracy of this approach is demonstrated by computing the potential energy surface for the ozone molecule in three vibrational states: symmetric, asymmetric and scissoring. We find that the employed wave function provides a detailed description of rather strongly-correlated multi-reference systems, which is in quantitative agreement with experiment.
Phase Stability of TiO$_2$ Polymorphs from Diffusion Quantum Monte Carlo
Luo, Ye; Shulenburger, Luke; Krogel, Jaron T; Heinonen, Olle; Kent, Paul R C
2016-01-01
Titanium dioxide, TiO$_2$, has multiple applications in catalysis, energy conversion and memristive devices because of its electronic structure. Most of these applications utilize the naturally existing phases: rutile, anatase and brookite. Despite the simple form of TiO$_2$ and its wide uses, there is long-standing disagreement between theory and experiment on the energetic ordering of these phases that has never been resolved. We present the first analysis of phase stability at zero temperature using the highly accurate many-body fixed node diffusion Quantum Monte Carlo (QMC) method. We also include the effects of temperature by calculating the Helmholtz free energy including both internal energy and vibrational contributions from density functional perturbation theory based quasi harmonic phonon calculations. Our QMC calculations find that anatase is the most stable phase at zero temperature, consistent with many previous mean-field calculations. However, at elevated temperatures, rutile becomes the most s...
Energy Technology Data Exchange (ETDEWEB)
Clay, Raymond C. [Univ. of Illinois, Urbana, IL (United States); Mcminis, Jeremy [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); McMahon, Jeffrey M. [Univ. of Illinois, Urbana, IL (United States); Pierleoni, Carlo [Istituto Nazionale di Fisica Nucleare (INFN), L' aquila (Italy). Lab. Nazionali del Gran Sasso (INFN-LNGS); Ceperley, David M. [Univ. of Illinois, Urbana, IL (United States); Morales, Miguel A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
2014-05-01
The ab initio phase diagram of dense hydrogen is very sensitive to errors in the treatment of electronic correlation. Recently, it has been shown that the choice of the density functional has a large effect on the predicted location of both the liquid-liquid phase transition and the solid insulator-to-metal transition in dense hydrogen. To identify the most accurate functional for dense hydrogen applications, we systematically benchmark some of the most commonly used functionals using quantum Monte Carlo. By considering several measures of functional accuracy, we conclude that the van der Waals and hybrid functionals significantly outperform local density approximation and Perdew-Burke-Ernzerhof. We support these conclusions by analyzing the impact of functional choice on structural optimization in the molecular solid, and on the location of the liquid-liquid phase transition.
Many-body effects on graphene conductivity: Quantum Monte Carlo calculations
Boyda, D. L.; Braguta, V. V.; Katsnelson, M. I.; Ulybyshev, M. V.
2016-08-01
Optical conductivity of graphene is studied using quantum Monte Carlo calculations. We start from a Euclidean current-current correlator and extract σ (ω ) from Green-Kubo relations using the Backus-Gilbert method. Calculations were performed both for long-range interactions and taking into account only the contact term. In both cases we vary interaction strength and study its influence on optical conductivity. We compare our results with previous theoretical calculations choosing ω ≈κ , thus working in the region of the plateau in σ (ω ) which corresponds to optical conductivity of Dirac quasiparticles. No dependence of optical conductivity on interaction strength is observed unless we approach the antiferromagnetic phase transition in the case of an artificially enhanced contact term. Our results strongly support previous theoretical studies that claimed very weak regularization of graphene conductivity.
Semi-stochastic full configuration interaction quantum Monte Carlo: developments and application
Blunt, N S; Kersten, J A F; Spencer, J S; Booth, George H; Alavi, Ali
2015-01-01
We expand upon the recent semi-stochastic adaptation to full configuration quantum Monte Carlo (FCIQMC). We present an alternate method for generating the deterministic space without a priori knowledge of the wave function and demonstrate the resulting gains in stochastic efficiency for a variety of both molecular and lattice systems. The algorithmic details of an efficient semi-stochastic implementation are presented, with particular consideration given to the effect that the adaptation has on parallel performance in FCIQMC. We further demonstrate the benefit for calculation of reduced density matrices in FCIQMC through replica sampling, where the semi-stochastic adaptation seems to have even larger efficiency gains. We then combine these ideas to produce explicitly correlated corrected FCIQMC energies for the Beryllium dimer, for which stochastic errors on the order of wavenumber accuracy are achievable.
Ab Initio Quantum Monte Carlo Simulation of the Warm Dense Electron Gas in the Thermodynamic Limit
Dornheim, Tobias; Groth, Simon; Sjostrom, Travis; Malone, Fionn D.; Foulkes, W. M. C.; Bonitz, Michael
2016-10-01
We perform ab initio quantum Monte Carlo (QMC) simulations of the warm dense uniform electron gas in the thermodynamic limit. By combining QMC data with the linear response theory, we are able to remove finite-size errors from the potential energy over the substantial parts of the warm dense regime, overcoming the deficiencies of the existing finite-size corrections by Brown et al. [Phys. Rev. Lett. 110, 146405 (2013)]. Extensive new QMC results for up to N =1000 electrons enable us to compute the potential energy V and the exchange-correlation free energy Fxc of the macroscopic electron gas with an unprecedented accuracy of |Δ V |/|V |,|Δ Fxc|/|F |xc˜10-3 . A comparison of our new data to the recent parametrization of Fxc by Karasiev et al. [Phys. Rev. Lett. 112, 076403 (2014)] reveals significant deviations to the latter.
World-line quantum Monte Carlo algorithm for a one-dimensional Bose model
Energy Technology Data Exchange (ETDEWEB)
Batrouni, G.G. (Thinking Machines Corporation, 245 First Street, Cambridge, Massachusetts 02142 (United States)); Scalettar, R.T. (Physics Department, University of California, Davis, California 95616 (United States))
1992-10-01
In this paper we provide a detailed description of the ground-state phase diagram of interacting, disordered bosons on a lattice. We describe a quantum Monte Carlo algorithm that incorporates in an efficient manner the required bosonic wave-function symmetry. We consider the ordered case, where we evaluate the compressibility gap and show the lowest three Mott insulating lobes. We obtain the critical ratio of interaction strength to hopping at which the onset of superfluidity occurs for the first lobe, and the critical exponents {nu} and {ital z}. For the disordered model we show the effect of randomness on the phase diagram and the superfluid correlations. We also measure the response of the superfluid density, {rho}{sub {ital s}}, to external perturbations. This provides an unambiguous characterization of the recently observed Bose and Anderson glass phases.
Quantum Monte Carlo simulations of strongly coupled quark-gluon plasma
International Nuclear Information System (INIS)
Complete text of publication follows. In recent years, there has been an increasing interest in dynamics and thermodynamics of non-Abelian plasmas at both very high temperature and density. It is expected that a specific state of matter with unconfined quarks and gluons - the so called quark - gluon plasma (QGP) - can exist. The most fundamental way to compute properties of the strongly interacting matter is provided by the lattice QCD. Interpretation of these very complicated computations requires application of various QCD motivated, albeit schematic, models simulating various aspects of the full theory. Moreover, such models are needed in cases when the lattice QCD fails, e.g. at large baryon chemical potentials and out of equilibrium. A semi-classical approximation, based on a point like quasi-particle picture has been recently introduced in literature. It is expected that it allows to treat soft processes in the QGP which are not accessible by the perturbative means and the main features of non-Abelian plasmas can be understood in simple semi-classical terms without the difficulties inherent to a full quantum field theoretical analysis. Here we propose stochastic simulation of thermodynamics and kinetic properties for QGP in semiclassical approximation in the wide region of temperature, density and quasi-particles masses. We extend previous classical nonrelativistic simulations based on a color Coulomb interaction to the quantum regime and take into account the Fermi (Bose) statistics of quarks (gluons) and quantum degeneracy self-consistently. In grand canonical ensemble for finite and zero baryon chemical potential we use the direct quantum path integral Monte Carlo method (PIMC) developed for finite temperature within Feynman formulation of quantum mechanics to do calculations of internal energy, pressure and pair correlation functions. The QGP quasi-particles representing dressed quarks, antiquarks and gluons interact via color quantum Kelbg
Saritas, Kayahan; Grossman, Jeffrey C.
2015-03-01
Molecules that undergo pericyclic isomerization reactions find interesting optical and energy storage applications, because of their usually high quantum yields, large spectral shifts and small structural changes upon light absorption. These reactions induce a drastic change in the conjugated structure such that substituents that become a part of the conjugated system upon isomerization can play an important role in determining properties such as enthalpy of isomerization and HOMO-LUMO gap. Therefore, theoretical investigations dealing with such systems should be capable of accurately capturing the interplay between electron correlation and exchange effects. In this work, we examine the dihydroazulene isomerization as an example conjugated system. We employ the highly accurate quantum Monte Carlo (QMC) method to predict thermochemical properties and to benchmark results from density functional theory (DFT) methods. Although DFT provides sufficient accuracy for similar systems, in this particular system, DFT predictions of ground state and reaction paths are inconsistent and non-systematic errors arise. We present a comparison between QMC and DFT results for enthalpy of isomerization, HOMO-LUMO gap and charge densities with a range of DFT functionals.
State-of-the-art molecular applications of full configuration interaction quantum Monte Carlo
Thomas, Robert; Overy, Catherine; Shepherd, James; Booth, George; Alavi, Ali
2013-03-01
Full configuration interaction quantum Monte Carlo (FCIQMC)1 and its initiator adaptation (i-FCIQMC)2 provide, in principle, exact (FCI) energies via a population dynamics algorithm of an ensemble of discrete, signed walkers in Slater-determinant space. We demonstrate that a novel choice of reference state has the potential to widen the scope of this already versatile method, and corroborate the finding that an extension of the algorithm to allow non-integer walkers can yield significantly reduced stochastic error without a commensurate increase in computational cost3. New applications of FCIQMC to transition-metal systems of general and biological interest are presented, many of which have, to date, posed serious challenges for traditional quantum chemical methods 45. 1 G. H. Booth, A. J. W. Thom, and A. Alavi, J. Chem. Phys., 131, 054106 (2009) 2 D. M. Cleland, G. H. Booth, and A. Alavi, J. Chem. Phys., 132, 041103 (2010) 3 F. R. Petruzielo, A. A. Holmes, H. J. Changlani, M. P. Nightingale and C. J. Umrigar, arXiv:1207.6138 4 N. B. Balabanov and K. A. Peterson, J. Chem. Phys., 125, 074110 (2006) 5 C. J. Cramer, M. Wloch, P. Piecuch, C. Puzzarini and L. Gagliardi, J. Phys. Chem. A, 110, 1991 (2006)
Monte carlo simulation study of the square lattice S=1/2 quantum heisenberg antiferromagnet
Kim, J K
1999-01-01
For the two dimensional S= 1/2 isotopic quantum Heisenberg antiferromagnet on a square lattice, we report our results of an extensive quantum Monte Carlo simulation for various physical observables such as the correlation length xi, the staggered magnetic susceptibility chi sub S sub T , the structure factor peak value S(Q), the internal energy epsilon, and the uniform susceptibility chi sub u. We find that chi sub S sub T approx chi sup 2 T and S(Q) approx xi sup 2 T sup 2 , in agreement with the predictions of the conventional theory but in disagreement with recent experiments. Our estimate of the spin stiffness constant rho sub s and spin wave velocity c, from the low temperature behavior of the chi sub u is shown to be consistent with the theoretical prediction of the low temperature behavior of the epsilon, and of the xi provided an additional correction up to T sup 2. However, our data are definitely inconsistent with the scenario of the crossover for the xi.
Querlioz, Damien
2013-01-01
This book gives an overview of the quantum transport approaches for nanodevices and focuses on the Wigner formalism. It details the implementation of a particle-based Monte Carlo solution of the Wigner transport equation and how the technique is applied to typical devices exhibiting quantum phenomena, such as the resonant tunnelling diode, the ultra-short silicon MOSFET and the carbon nanotube transistor. In the final part, decoherence theory is used to explain the emergence of the semi-classical transport in nanodevices.
A deterministic alternative to the full configuration interaction quantum Monte Carlo method.
Tubman, Norm M; Lee, Joonho; Takeshita, Tyler Y; Head-Gordon, Martin; Whaley, K Birgitta
2016-07-28
Development of exponentially scaling methods has seen great progress in tackling larger systems than previously thought possible. One such technique, full configuration interaction quantum Monte Carlo, is a useful algorithm that allows exact diagonalization through stochastically sampling determinants. The method derives its utility from the information in the matrix elements of the Hamiltonian, along with a stochastic projected wave function, to find the important parts of Hilbert space. However, the stochastic representation of the wave function is not required to search Hilbert space efficiently, and here we describe a highly efficient deterministic method that can achieve chemical accuracy for a wide range of systems, including the difficult Cr2 molecule. We demonstrate for systems like Cr2 that such calculations can be performed in just a few cpu hours which makes it one of the most efficient and accurate methods that can attain chemical accuracy for strongly correlated systems. In addition our method also allows efficient calculation of excited state energies, which we illustrate with benchmark results for the excited states of C2. PMID:27475353
Kersten, J A F; Booth, George H; Alavi, Ali
2016-08-01
The Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has proved able to provide near-exact solutions to the electronic Schrödinger equation within a finite orbital basis set, without relying on an expansion about a reference state. However, a drawback to the approach is that being based on an expansion of Slater determinants, the FCIQMC method suffers from a basis set incompleteness error that decays very slowly with the size of the employed single particle basis. The FCIQMC results obtained in a small basis set can be improved significantly with explicitly correlated techniques. Here, we present a study that assesses and compares two contrasting "universal" explicitly correlated approaches that fit into the FCIQMC framework: the [2]R12 method of Kong and Valeev [J. Chem. Phys. 135, 214105 (2011)] and the explicitly correlated canonical transcorrelation approach of Yanai and Shiozaki [J. Chem. Phys. 136, 084107 (2012)]. The former is an a posteriori internally contracted perturbative approach, while the latter transforms the Hamiltonian prior to the FCIQMC simulation. These comparisons are made across the 55 molecules of the G1 standard set. We found that both methods consistently reduce the basis set incompleteness, for accurate atomization energies in small basis sets, reducing the error from 28 mEh to 3-4 mEh. While many of the conclusions hold in general for any combination of multireference approaches with these methodologies, we also consider FCIQMC-specific advantages of each approach. PMID:27497549
Acevedo, Orlando; Jorgensen, Wiliiam L
2014-09-01
A recent review (Acc. Chem. Res. 2010, 43:142-151) examined our use and development of a combined quantum and molecular mechanical (QM/MM) technique for modelling organic and enzymatic reactions. Advances included the PDDG/PM3 semiempirical QM (SQM) method, computation of multi-dimensional potentials of mean force (PMF), incorporation of on-the-fly QM in Monte Carlo simulations, and a polynomial quadrature method for rapidly treating proton-transfer reactions. The current article serves as a follow up on our progress. Highlights include new reactions, alternative SQM methods, a polarizable OPLS force field, and novel solvent environments, e.g., "on water" and room temperature ionic liquids. The methodology is strikingly accurate across a wide range of condensed-phase and antibody-catalyzed reactions including substitution, decarboxylation, elimination, isomerization, and pericyclic classes. Comparisons are made to systems treated with continuum-based solvents and ab initio or density functional theory (DFT) methods. Overall, the QM/MM methodology provides detailed characterization of reaction paths, proper configurational sampling, several advantages over implicit solvent models, and a reasonable computational cost. PMID:25431625
International Nuclear Information System (INIS)
Various strategies to implement efficiently quantum Monte Carlo (QMC) simulations for large chemical systems are presented. These include: (i) the introduction of an efficient algorithm to calculate the computationally expensive Slater matrices. This novel scheme is based on the use of the highly localized character of atomic Gaussian basis functions (not the molecular orbitals as usually done), (ii) the possibility of keeping the memory footprint minimal, (iii) the important enhancement of single-core performance when efficient optimization tools are used, and (iv) the definition of a universal, dynamic, fault-tolerant, and load-balanced framework adapted to all kinds of computational platforms (massively parallel machines, clusters, or distributed grids). These strategies have been implemented in the QMC-Chem code developed at Toulouse and illustrated with numerical applications on small peptides of increasing sizes (158, 434, 1056, and 1731 electrons). Using 10-80 k computing cores of the Curie machine (GENCI-TGCC-CEA, France), QMC-Chem has been shown to be capable of running at the peta scale level, thus demonstrating that for this machine a large part of the peak performance can be achieved. Implementation of large-scale QMC simulations for future exa scale platforms with a comparable level of efficiency is expected to be feasible. (authors)
Kersten, J. A. F.; Booth, George H.; Alavi, Ali
2016-08-01
The Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has proved able to provide near-exact solutions to the electronic Schrödinger equation within a finite orbital basis set, without relying on an expansion about a reference state. However, a drawback to the approach is that being based on an expansion of Slater determinants, the FCIQMC method suffers from a basis set incompleteness error that decays very slowly with the size of the employed single particle basis. The FCIQMC results obtained in a small basis set can be improved significantly with explicitly correlated techniques. Here, we present a study that assesses and compares two contrasting "universal" explicitly correlated approaches that fit into the FCIQMC framework: the [2]R12 method of Kong and Valeev [J. Chem. Phys. 135, 214105 (2011)] and the explicitly correlated canonical transcorrelation approach of Yanai and Shiozaki [J. Chem. Phys. 136, 084107 (2012)]. The former is an a posteriori internally contracted perturbative approach, while the latter transforms the Hamiltonian prior to the FCIQMC simulation. These comparisons are made across the 55 molecules of the G1 standard set. We found that both methods consistently reduce the basis set incompleteness, for accurate atomization energies in small basis sets, reducing the error from 28 mEh to 3-4 mEh. While many of the conclusions hold in general for any combination of multireference approaches with these methodologies, we also consider FCIQMC-specific advantages of each approach.
Scemama, Anthony; Caffarel, Michel; Oseret, Emmanuel; Jalby, William
2013-04-30
Various strategies to implement efficiently quantum Monte Carlo (QMC) simulations for large chemical systems are presented. These include: (i) the introduction of an efficient algorithm to calculate the computationally expensive Slater matrices. This novel scheme is based on the use of the highly localized character of atomic Gaussian basis functions (not the molecular orbitals as usually done), (ii) the possibility of keeping the memory footprint minimal, (iii) the important enhancement of single-core performance when efficient optimization tools are used, and (iv) the definition of a universal, dynamic, fault-tolerant, and load-balanced framework adapted to all kinds of computational platforms (massively parallel machines, clusters, or distributed grids). These strategies have been implemented in the QMC=Chem code developed at Toulouse and illustrated with numerical applications on small peptides of increasing sizes (158, 434, 1056, and 1731 electrons). Using 10-80 k computing cores of the Curie machine (GENCI-TGCC-CEA, France), QMC=Chem has been shown to be capable of running at the petascale level, thus demonstrating that for this machine a large part of the peak performance can be achieved. Implementation of large-scale QMC simulations for future exascale platforms with a comparable level of efficiency is expected to be feasible.
Multigrid Hirsch-Fye quantum Monte Carlo solver for dynamical mean-field theory
International Nuclear Information System (INIS)
The dynamical mean-field theory (DMFT) is a nonperturbative approach to Hubbard-type models in which an impurity model has to be solved self-consistently. This is possible nonperturbatively using the Hirsch-Fye quantum Monte-Carlo (HF-QMC) algorithm which introduces an imaginary-time discretization Δτ. The associated Trotter error impacts all ''raw'' HF-QMC results including phase boundaries, Green functions, spectra, and scalar observables such as energies and quasiparticle weights. Unbiased estimates of scalar observables can be derived from HF-QMC data by extrapolation Δτ→ 0, with high precision and efficiency. However, this a posteriori correction of the Trotter error is problematic close to phase boundaries and could so far not be applied to Green functions and spectra. In this talk, I show how numerically exact Green functions can be extrapolated from HF-QMC estimates and construct a multigrid HF-QMC algorithm which eliminates the discretization error within the DMFT self-consistency cycle. In contrast to conventional HF-QMC, the multigrid algorithm converges to the numerically exact fixed point(s) and allows for the direct determination of phase boundaries without further extrapolation. It extends the useful range of Δτ values and yields unbiased estimates of observables with high precision and efficiency, even close to phase transitions
Hanada, Masanori; Miwa, Akitsugu; Nishimura, Jun; Takeuchi, Shingo
2009-05-01
In the string-gauge duality it is important to understand how the space-time geometry is encoded in gauge theory observables. We address this issue in the case of the D0-brane system at finite temperature T. Based on the duality, the temporal Wilson loop W in gauge theory is expected to contain the information of the Schwarzschild radius RSch of the dual black hole geometry as log(W)=RSch/(2pialpha'T). This translates to the power-law behavior log(W)=1.89(T/lambda 1/3)-3/5, where lambda is the 't Hooft coupling constant. We calculate the Wilson loop on the gauge theory side in the strongly coupled regime by performing Monte Carlo simulations of supersymmetric matrix quantum mechanics with 16 supercharges. The results reproduce the expected power-law behavior up to a constant shift, which is explainable as alpha' corrections on the gravity side. Our conclusion also demonstrates manifestly the fuzzball picture of black holes. PMID:19518857
Energy Technology Data Exchange (ETDEWEB)
Zhuang Guilin, E-mail: glzhuang@zjut.edu.cn [Institute of Industrial Catalysis, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032 (China); Chen Wulin [Institute of Industrial Catalysis, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032 (China); Zheng Jun [Center of Modern Experimental Technology, Anhui University, Hefei 230039 (China); Yu Huiyou [Institute of Industrial Catalysis, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032 (China); Wang Jianguo, E-mail: jgw@zjut.edu.cn [Institute of Industrial Catalysis, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032 (China)
2012-08-15
A series of lanthanide coordination polymers have been obtained through the hydrothermal reaction of N-(sulfoethyl) iminodiacetic acid (H{sub 3}SIDA) and Ln(NO{sub 3}){sub 3} (Ln=La, 1; Pr, 2; Nd, 3; Gd, 4). Crystal structure analysis exhibits that lanthanide ions affect the coordination number, bond length and dimension of compounds 1-4, which reveal that their structure diversity can be attributed to the effect of lanthanide contraction. Furthermore, the combination of magnetic measure with quantum Monte Carlo(QMC) studies exhibits that the coupling parameters between two adjacent Gd{sup 3+} ions for anti-anti and syn-anti carboxylate bridges are -1.0 Multiplication-Sign 10{sup -3} and -5.0 Multiplication-Sign 10{sup -3} cm{sup -1}, respectively, which reveals weak antiferromagnetic interaction in 4. - Graphical abstract: Four lanthanide coordination polymers with N-(sulfoethyl) iminodiacetic acid were obtained under hydrothermal condition and reveal the weak antiferromagnetic coupling between two Gd{sup 3+} ions by Quantum Monte Carlo studies. Highlights: Black-Right-Pointing-Pointer Four lanthanide coordination polymers of H{sub 3}SIDA ligand were obtained. Black-Right-Pointing-Pointer Lanthanide ions play an important role in their structural diversity. Black-Right-Pointing-Pointer Magnetic measure exhibits that compound 4 features antiferromagnetic property. Black-Right-Pointing-Pointer Quantum Monte Carlo studies reveal the coupling parameters of two Gd{sup 3+} ions.
Patrascu, Andrei T
2014-01-01
I present here a new method that allows the introduction of a discrete auxiliary symmetry in a theory in such a way that the eigenvalue spectrum of the fermion functional determinant is made up of complex conjugated pairs. The method implies a particular way of introducing and integrating over auxiliary fields related to a set of artificial shift symmetries. Gauge-fixing the artificial continuous shift symmetries in the direct and dual sector leads to the implementation of a Kahler structure over the field space. The discrete symmetry appears to be induced by the Hodge-* operator. The particular extension of the field space presented here makes the operators of the de-Rham cohomology manifest. This method implies the identification of the (anti)-BRST and dual-(anti)-BRST operators with the exterior derivative and its dual in the context of the complex de-Rham cohomology. The novelty of this method relies on the fact that the field structure is doubled two times in order to make use of a supplemental symmetry ...
Directory of Open Access Journals (Sweden)
Wagner Fernando Delfino Angelotti
2008-01-01
Full Text Available The paper presents an introductory and general discussion on the quantum Monte Carlo methods, some fundamental algorithms, concepts and applicability. In order to introduce the quantum Monte Carlo method, preliminary concepts associated with Monte Carlo techniques are discussed.
A constrained-path quantum Monte-Carlo approach for the nuclear shell model
International Nuclear Information System (INIS)
The shell model is a powerful theoretical framework for studying the nuclear structure. Unfortunately, the exponential scaling of the many-body space with the number of nucleons or the number of valence levels strongly restricts its applicability. The Quantum Monte-Carlo (QMC) methods may then be considered as a possible alternative to the direct diagonalization of the Hamiltonian. They are based on a stochastic reformulation of the Schroedinger equation to reduce the many-body problem to a set of one-body problems, numerically tractable, describing independent particles that evolve in fluctuating external fields. The originality of the QMC scheme proposed in the present thesis is the use of a variational approach, with symmetry restoration before variation, to guide the Brownian motion and to constrain it in order to control the sign/phase problem that generally occurs in the QMC samplings for fermions. The 'yrast' spectroscopy we obtain for sd- and fp-shell nuclei with realistic residual interactions agree remarkably well with the results from an exact diagonalization of the Hamiltonian. Moreover, an openness towards strongly correlated electronic systems is presented through new QMC schemes recently developed for the two-dimensional Hubbard model. In contrast with the traditional samplings, they guarantee positive-weighted trajectories regardless the on-site interaction strength or the doping of the lattice. We demonstrate that these schemes are in fact related to the stochastic approach applied to the nuclear shell model. The origin of the systematic errors that emerge in these methods, although free from sign/phase problem with the Hubbard Hamiltonian, is also discussed. (author)
Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo
Santana, Juan A.; Krogel, Jaron T.; Kim, Jeongnim; Kent, Paul R. C.; Reboredo, Fernando A.
2015-04-01
We have applied the many-body ab initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure and the energetics of the oxygen vacancy, zinc interstitial, and hydrogen impurities in ZnO. We show that DMC is an accurate and practical method that can be used to characterize multiple properties of materials that are challenging for density functional theory (DFT) approximations. DMC agrees with experimental measurements to within 0.3 eV, including the band-gap of ZnO, the ionization potential of O and Zn, and the atomization energy of O2, ZnO dimer, and wurtzite ZnO. DMC predicts the oxygen vacancy as a deep donor with a formation energy of 5.0(2) eV under O-rich conditions and thermodynamic transition levels located between 1.8 and 2.5 eV from the valence band maximum. Our DMC results indicate that the concentration of zinc interstitial and hydrogen impurities in ZnO should be low under n-type and Zn- and H-rich conditions because these defects have formation energies above 1.4 eV under these conditions. Comparison of DMC and hybrid functionals shows that these DFT approximations can be parameterized to yield a general correct qualitative description of ZnO. However, the formation energy of defects in ZnO evaluated with DMC and hybrid functionals can differ by more than 0.5 eV.
Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo
Energy Technology Data Exchange (ETDEWEB)
Santana, Juan A.; Krogel, Jaron T.; Kim, Jeongnim; Reboredo, Fernando A., E-mail: reboredofa@ornl.gov [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States); Kent, Paul R. C. [Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States); Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)
2015-04-28
We have applied the many-body ab initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure and the energetics of the oxygen vacancy, zinc interstitial, and hydrogen impurities in ZnO. We show that DMC is an accurate and practical method that can be used to characterize multiple properties of materials that are challenging for density functional theory (DFT) approximations. DMC agrees with experimental measurements to within 0.3 eV, including the band-gap of ZnO, the ionization potential of O and Zn, and the atomization energy of O{sub 2}, ZnO dimer, and wurtzite ZnO. DMC predicts the oxygen vacancy as a deep donor with a formation energy of 5.0(2) eV under O-rich conditions and thermodynamic transition levels located between 1.8 and 2.5 eV from the valence band maximum. Our DMC results indicate that the concentration of zinc interstitial and hydrogen impurities in ZnO should be low under n-type and Zn- and H-rich conditions because these defects have formation energies above 1.4 eV under these conditions. Comparison of DMC and hybrid functionals shows that these DFT approximations can be parameterized to yield a general correct qualitative description of ZnO. However, the formation energy of defects in ZnO evaluated with DMC and hybrid functionals can differ by more than 0.5 eV.
Energy Technology Data Exchange (ETDEWEB)
Kazlauskas, K.; Tamulatis, G.; Pobedinskas, P.; Zukauskas, A. [Institute of Materials Science and Applied Research, Vilnius University, Sauletekio 9, Build. III, 10222 Vilnius (Lithuania); Huang, Chi-Feng; Cheng, Yung-Chen; Wang, Hsiang-Chen; Yang, C.C. [Graduate Institute of Electro-Optical Engineering, National Taiwan University, 1 Roosevelt Road, Sec. 4, Taipei (Taiwan)
2005-05-01
Application of Monte Carlo simulation of exciton (carrier) hopping for the analysis of the photoluminescence (PL) temperature behavior in In{sub 0.2}Ga{sub 0.8}N/GaN multiple quantum wells is reported. The PL linewidth and peak position measured in the 10-300 K range exhibited a W-shaped and S-shaped temperature behavior, respectively. The W-shaped linewidth dependence was fitted with the results of Monte Carlo simulation, which involved phonon-assisted exciton hopping through energy states confined in the band potential fluctuation minima. The simulation yielded the values of the standard deviation for potential fluctuations within In-rich regions (31 meV), dispersion of the average exciton energy in different regions (29 meV), and the temperature dependence of the band gap, which was found to be in a fair agreement with the photoreflectance data. Our results, which infer in-plane motion of localized excitons within the wells, are consistent with the model of large In-rich regions (''segmented quantum wells'' or ''quantum discs'') with band potential fluctuations inside these regions. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Calcavecchia, Francesco
2016-01-01
We use the Shadow Wave Function formalism as a convenient model to study the fermion sign problem affecting all projector Quantum Monte Carlo methods in continuum space. We demonstrate that the efficiency of imaginary time projection algorithms decays exponentially with increasing number of particles and/or imaginary-time propagation. Moreover, we derive an analytical expression that connects the localization of the system with the magnitude of the sign problem, illustrating this prediction through some numerical results. Finally, we discuss the fermion sign problem computational complexity and methods for alleviating its severity.
Creation of a GUI for Zori, a Quantum Monte Carlo program, usingRappture
Energy Technology Data Exchange (ETDEWEB)
Olivares-Amaya, R.; Salomon Ferrer, R.; Lester Jr., W.A.; Amador-Bedolla, C.
2007-12-01
In their research laboratories, academic institutions produce some of the most advanced software for scientific applications. However, this software is usually developed only for local application in the research laboratory or for method development. In spite of having the latest advances in the particular field of science, such software often lacks adequate documentation and therefore is difficult to use by anyone other than the code developers. As such codes become more complex, so typically do the input files and command statements necessary to operate them. Many programs offer the flexibility of performing calculations based on different methods that have their own set of variables and options to be specified. Moreover, situations can arise in which certain options are incompatible with each other. For this reason, users outside the development group can be unaware of how the program runs in detail. The opportunity can be lost to make the software readily available outside of the laboratory of origin. This is a long-standing problem in scientific programming. Rappture, Rapid Application Infrastructure [1], is a new GUI development kit that enables a developer to build an I/O interface for a specific application. This capability enables users to work only with the generated GUI and avoids the problem of the user needing to learn details of the code. Further, it reduces input errors by explicitly specifying the variables required. Zori, a quantum Monte Carlo (QMC) program, developed by the Lester group at the University of California, Berkeley [2], is one of the few free tools available for this field. Like many scientific computer packages, Zori suffers from the problems described above. Potential users outside the research group have acquired it, but some have found the code difficult to use. Furthermore, new members of the Lester group usually have to take considerable time learning all the options the code has to offer before they can use it successfully. In
Quantum Monte Carlo study of long-range transverse-field Ising models on the triangular lattice
Humeniuk, Stephan
2016-03-01
Motivated by recent experiments with a Penning ion trap quantum simulator, we perform numerically exact Stochastic Series Expansion quantum Monte Carlo simulations of long-range transverse-field Ising models on a triangular lattice for different decay powers α of the interactions. The phase boundary for the ferromagnet is obtained as a function of α . For antiferromagnetic interactions, there is strong indication that the transverse field stabilizes a clock ordered phase with sublattice magnetization (M ,-M/2 ,-M/2 ) with unsaturated M disorder" similar to the nearest-neighbor antiferromagnet on the triangular lattice. Connecting the known limiting cases of nearest-neighbor and infinite-range interactions, a semiquantitative phase diagram is obtained. Magnetization curves for the ferromagnet for experimentally relevant system sizes and with open boundary conditions are presented.
Energy Technology Data Exchange (ETDEWEB)
Luo, Ye, E-mail: xw111luoye@gmail.com; Sorella, Sandro, E-mail: sorella@sissa.it [International School for Advanced Studies (SISSA), and CRS Democritos, CNR-INFM, Via Bonomea 265, I-34136 Trieste (Italy); Zen, Andrea, E-mail: zen.andrea.x@gmail.com [Dipartimento di Fisica, Università di Roma “La Sapienza,” Piazzale Aldo Moro 2, I-00185 Rome (Italy)
2014-11-21
We present a systematic study of a recently developed ab initio simulation scheme based on molecular dynamics and quantum Monte Carlo. In this approach, a damped Langevin molecular dynamics is employed by using a statistical evaluation of the forces acting on each atom by means of quantum Monte Carlo. This allows the use of an highly correlated wave function parametrized by several variational parameters and describing quite accurately the Born-Oppenheimer energy surface, as long as these parameters are determined at the minimum energy condition. However, in a statistical method both the minimization method and the evaluation of the atomic forces are affected by the statistical noise. In this work, we study systematically the accuracy and reliability of this scheme by targeting the vibrational frequencies of simple molecules such as the water monomer, hydrogen sulfide, sulfur dioxide, ammonia, and phosphine. We show that all sources of systematic errors can be controlled and reliable frequencies can be obtained with a reasonable computational effort. This work provides convincing evidence that this molecular dynamics scheme can be safely applied also to realistic systems containing several atoms.
Measure of Bias Cancellation in Fixed-Node Quantum Monte Carlo
Dubecký, Matúš
2016-01-01
We introduce a measure of fixed-node (FN) bias cancellation useful for a priori assessment of FN diffusion Monte Carlo (FN-DMC) energy differences, based on post-Hartree-Fock natural orbital occupation numbers. The proposed quantity reflects the non-equivalency of static correlations in trial wave functions and uncovers the nature of biases observed in some small noncovalent complexes.
Kivelson, Steven A.
2016-01-01
This is a "perspective" inspired by the forthcoming article, "What makes the $T_c$ of monolayer FeSe on SrTiO so high: a sign-problem free quantum Monte Carlo study," by Z-X. Li, F. Wang, H. Yao, and D-H. Lee, arXiv:1512.06179.
Horváthová, L; Mitas, L; Štich, I
2014-01-01
We present calculations of electronic and magnetic structures of vanadium-benzene multidecker clusters V$_{n}$Bz$_{n+1}$ ($n$ = 1 - 3) using advanced quantum Monte Carlo methods. These and related systems have been identified as prospective spin filters in spintronic applications, assuming that their ground states are half-metallic ferromagnets. Although we find that magnetic properties of these multideckers are consistent with ferromagnetic coupling, their electronic structures do not appear to be half-metallic as previously assumed. In fact, they are ferromagnetic insulators with large and broadly similar $\\uparrow$-/$\\downarrow$-spin gaps. This makes the potential of these and related materials as spin filtering devices very limited, unless they are further modified or functionalized.
Zen, Andrea; Luo, Ye; Sorella, Sandro; Guidoni, Leonardo
2014-01-01
Diradical molecules are essential species involved in many organic and inorganic chemical reactions. The computational study of their electronic structure is often challenging, because a reliable description of the correlation, and in particular of the static one, requires multi-reference techniques. The Jastrow correlated Antisymmetrized Geminal Power (JAGP) is a compact and efficient wave function ansatz, based on the valence-bond representation, which can be used within Quantum Monte Carlo (QMC) approaches. The AGP part can be rewritten in terms of molecular orbitals, obtaining a multi-determinant expansion with zero-seniority number. In the present work we demonstrate the capability of the JAGP ansatz to correctly describe the electronic structure of two diradical prototypes: the orthogonally twisted ethylene, C2H4, and the methylene, CH2, representing respectively a homosymmetric and heterosymmetric system. On the other hand, we show that the simple ansatz of a Jastrow correlated Single Determinant (JSD)...
Saito, Hiroki
2016-05-01
Motivated by recent experiments [H. Kadau et al., ext-link ext-link-type="uri" xlink:href="http://doi.org/10.1038/nature16485" xlink:type="simple">Nature (London) 530, 194 (2016)ext-link>; I. Ferrier-Barbut et al., ext-link ext-link-type="uri" xlink:href="http://arxiv.org/abs/1601.03318" xlink:type="simple">arXiv:1601.03318ext-link>] and theoretical prediction (F. Wächtler and L. Santos, ext-link ext-link-type="uri" xlink:href="http://arxiv.org/abs/1601.04501" xlink:type="simple">arXiv:1601.04501ext-link>), the ground state of a dysprosium Bose-Einstein condensate with strong dipole-dipole interaction is studied by the path-integral Monte Carlo method. It is shown that quantum fluctuation can stabilize the condensate against dipolar collapse.
Dornheim, Tobias; Sjostrom, Travis; Malone, Fionn D; Foulkes, W M C; Bonitz, Michael
2016-01-01
We perform \\emph{ab initio} quantum Monte Carlo (QMC) simulations of the warm dense uniform electron gas in the thermodynamic limit. By combining QMC data with linear response theory we are able to remove finite-size errors from the potential energy over the entire warm dense regime, overcoming the deficiencies of the existing finite-size corrections by Brown \\emph{et al.}~[PRL \\textbf{110}, 146405 (2013)]. Extensive new QMC results for up to $N=1000$ electrons enable us to compute the potential energy $V$ and the exchange-correlation free energy $F_{xc}$ of the macroscopic electron gas with an unprecedented accuracy of $|\\Delta V|/|V|, |\\Delta F_{xc}|/|F|_{xc} \\sim 10^{-3}$. A comparison of our new data to the recent parametrization of $F_{xc}$ by Karasiev {\\em et al.} [PRL {\\bf 112}, 076403 (2014)] reveals significant inaccuracies of the latter.
Zero-Variance Zero-Bias Principle for Observables in quantum Monte Carlo: Application to Forces
Assaraf, R
2003-01-01
A simple and stable method for computing accurate expectation values of observable with Variational Monte Carlo (VMC) or Diffusion Monte Carlo (DMC) algorithms is presented. The basic idea consists in replacing the usual ``bare'' estimator associated with the observable by an improved or ``renormalized'' estimator. Using this estimator more accurate averages are obtained: Not only the statistical fluctuations are reduced but also the systematic error (bias) associated with the approximate VMC or (fixed-node) DMC probability densities. It is shown that improved estimators obey a Zero-Variance Zero-Bias (ZVZB) property similar to the usual Zero-Variance Zero-Bias property of the energy with the local energy as improved estimator. Using this property improved estimators can be optimized and the resulting accuracy on expectation values may reach the remarkable accuracy obtained for total energies. As an important example, we present the application of our formalism to the computation of forces in molecular system...
Energy Technology Data Exchange (ETDEWEB)
Bauer, Thilo; Jäger, Christof M. [Department of Chemistry and Pharmacy, Computer-Chemistry-Center and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstrasse 25, 91052 Erlangen (Germany); Jordan, Meredith J. T. [School of Chemistry, University of Sydney, Sydney, NSW 2006 (Australia); Clark, Timothy, E-mail: tim.clark@fau.de [Department of Chemistry and Pharmacy, Computer-Chemistry-Center and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstrasse 25, 91052 Erlangen (Germany); Centre for Molecular Design, University of Portsmouth, Portsmouth PO1 2DY (United Kingdom)
2015-07-28
We have developed a multi-agent quantum Monte Carlo model to describe the spatial dynamics of multiple majority charge carriers during conduction of electric current in the channel of organic field-effect transistors. The charge carriers are treated by a neglect of diatomic differential overlap Hamiltonian using a lattice of hydrogen-like basis functions. The local ionization energy and local electron affinity defined previously map the bulk structure of the transistor channel to external potentials for the simulations of electron- and hole-conduction, respectively. The model is designed without a specific charge-transport mechanism like hopping- or band-transport in mind and does not arbitrarily localize charge. An electrode model allows dynamic injection and depletion of charge carriers according to source-drain voltage. The field-effect is modeled by using the source-gate voltage in a Metropolis-like acceptance criterion. Although the current cannot be calculated because the simulations have no time axis, using the number of Monte Carlo moves as pseudo-time gives results that resemble experimental I/V curves.
International Nuclear Information System (INIS)
We have developed a multi-agent quantum Monte Carlo model to describe the spatial dynamics of multiple majority charge carriers during conduction of electric current in the channel of organic field-effect transistors. The charge carriers are treated by a neglect of diatomic differential overlap Hamiltonian using a lattice of hydrogen-like basis functions. The local ionization energy and local electron affinity defined previously map the bulk structure of the transistor channel to external potentials for the simulations of electron- and hole-conduction, respectively. The model is designed without a specific charge-transport mechanism like hopping- or band-transport in mind and does not arbitrarily localize charge. An electrode model allows dynamic injection and depletion of charge carriers according to source-drain voltage. The field-effect is modeled by using the source-gate voltage in a Metropolis-like acceptance criterion. Although the current cannot be calculated because the simulations have no time axis, using the number of Monte Carlo moves as pseudo-time gives results that resemble experimental I/V curves
Monte Carlo methods and applications for the nuclear shell model
Dean, D. J.; White, J A
1998-01-01
The shell-model Monte Carlo (SMMC) technique transforms the traditional nuclear shell-model problem into a path-integral over auxiliary fields. We describe below the method and its applications to four physics issues: calculations of sdpf- shell nuclei, a discussion of electron-capture rates in pf-shell nuclei, exploration of pairing correlations in unstable nuclei, and level densities in rare earth systems.
Sharma, Peter; Abraham, J. B. S.; Ten Eyck, G.; Childs, K. D.; Bielejec, E.; Carroll, M. S.
Detection of single ion implantation within a nanostructure is necessary for the high yield fabrication of implanted donor-based quantum computing architectures. Single ion Geiger mode avalanche (SIGMA) diodes with a laterally integrated nanostructure capable of forming a quantum dot were fabricated and characterized using photon pulses. The detection efficiency of this design was measured as a function of wavelength, lateral position, and for varying delay times between the photon pulse and the overbias detection window. Monte Carlo simulations based only on the random diffusion of photo-generated carriers and the geometrical placement of the avalanche region agrees qualitatively with device characterization. Based on these results, SIGMA detection efficiency appears to be determined solely by the diffusion of photo-generated electron-hole pairs into a buried avalanche region. Device performance is then highly dependent on the uniformity of the underlying silicon substrate and the proximity of photo-generated carriers to the silicon-silicon dioxide interface, which are the most important limiting factors for reaching the single ion detection limit with SIGMA detectors. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000.
Impact of the Electron Density on the Fixed-Node Errors in Quantum Monte Carlo
Rasch, Kevin
2011-01-01
We analyze the effect of increasing charge density on the Fixed Node Errors in Diffusion Monte Carlo by comparing FN-DMC calculations of the total ground state energy on a 4 electron system done with a Hartree-Fock based trial wave function to calculations by the same method on the same system using a Configuration Interaction based trial wave function. We do this for several different values of nuclear charge, Z. The Fixed Node Error of a Hartree-Fock trial wave function for a 4 electron system increases linearly with increasing nuclear charge.
Quantum Monte Carlo simulations of the one-dimensional extended Hubbard model
International Nuclear Information System (INIS)
We report preliminary results of an investigation of the thermodynamic properties of the extended Hubbard model in one- dimension, calculated with the world-line Monte Carlo method described by Hirsch et al. With strictly continuous world-lines, we are able to measure the expectation of operators that conserve fermion number locally, such as the energy and (spatial) occupation number. By permitting the world-lines to be ''broken'' stochastically, we may also measure the expectation of operators that conserve fermion number only globally, such as the single-particle Green's function. For a 32 site lattice we present preliminary calculations of the average electron occupancy as a function of wavenumber when U = 4, V = 0 and β = 16. For a half-filled band we find no indications of a Fermi surface. Slightly away from half-filling, we find Fermi-surface-like behavior similar to that found in other numerical investigations. 8 refs., 3 figs
Tubman, Norm; Hammes-Schiffer, Sharon; Ceperley, David
2016-01-01
Simulating nonadiabatic effects with many-body wave function approaches is an open field with many challenges. Recent interest has been driven by new algorithmic developments and improved theoretical understanding of properties unique to electron-ion wave functions. Fixed-node diffusion Monte Caro is one technique that has shown promising results for simulating electron-ion systems. In particular, we focus on the CH molecule for which previous results suggested a relatively significant contribution to the energy from nonadiabatic effects. We propose a new wave function ansatz for diatomic systems which involves interpolating the determinant coefficients calculated from configuration interaction methods. We find this to be an improvement beyond previous wave function forms that have been considered. The calculated nonadiabatic contribution to the energy in the CH molecule is reduced compared to our previous results, but still remains the largest among the molecules under consideration.
Zen, Andrea; Sorella, Sandro; Guidoni, Leonardo
2013-01-01
Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest thanks to their favorable scaling with the system size and their efficient parallelization, particularly suited for the modern high performance computing facilities. The ansatz of the wave function and its variational flexibility are crucial points for both the accurate description of molecular properties and the capabilities of the method to tackle large systems. In this paper, we extensively analyze, using different variational ansatzes, several properties of the water molecule, namely: the total energy, the dipole and quadrupole momenta, the ionization and atomization energies, the equilibrium configuration, and the harmonic and fundamental frequencies of vibration. The investigation mainly focuses on variational Monte Carlo calculations, although several lattice regularized diffusion Monte Carlo calculations are also reported. Throu...
Neumann, Martin; Zoppi, Marco
2002-03-01
We have performed extensive path integral Monte Carlo simulations of liquid and solid neon, in order to derive the kinetic energy as well as the single-particle and pair distribution functions of neon atoms in the condensed phases. From the single-particle distribution function n(r) one can derive the momentum distribution and thus obtain an independent estimate of the kinetic energy. The simulations have been carried out using mostly the semiempirical HFD-C2 pair potential by Aziz et al. [R. A. Aziz, W. J. Meath, and A. R. Allnatt, Chem. Phys. 79, 295 (1983)], but, in a few cases, we have also used the Lennard-Jones potential. The differences between the potentials, as measured by the properties investigated, are not very large, especially when compared with the actual precision of the experimental data. The simulation results have been compared with all the experimental information that is available from neutron scattering. The overall agreement with the experiments is very good.
Quantum Monte Carlo calculation of the binding energy of the beryllium dimer
Energy Technology Data Exchange (ETDEWEB)
Deible, Michael J.; Kessler, Melody; Gasperich, Kevin E.; Jordan, Kenneth D. [Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260 (United States)
2015-08-28
The accurate calculation of the binding energy of the beryllium dimer is a challenging theoretical problem. In this study, the binding energy of Be{sub 2} is calculated using the diffusion Monte Carlo (DMC) method, using single Slater determinant and multiconfigurational trial functions. DMC calculations using single-determinant trial wave functions of orbitals obtained from density functional theory calculations overestimate the binding energy, while DMC calculations using Hartree-Fock or CAS(4,8), complete active space trial functions significantly underestimate the binding energy. In order to obtain an accurate value of the binding energy of Be{sub 2} from DMC calculations, it is necessary to employ trial functions that include excitations outside the valence space. Our best estimate DMC result for the binding energy of Be{sub 2}, obtained by using configuration interaction trial functions and extrapolating in the threshold for the configurations retained in the trial function, is 908 cm{sup −1}, only slightly below the 935 cm{sup −1} value derived from experiment.
Barborini, Matteo; Guidoni, Leonardo
2012-12-01
Quantum Monte Carlo (QMC) methods are used to investigate the intramolecular reaction pathways of 1,3-butadiene. The ground state geometries of the three conformers s-trans, s-cis, and gauche, as well as the cyclobutene structure are fully optimised at the variational Monte Carlo (VMC) level, obtaining an excellent agreement with the experimental results and other quantum chemistry high level calculations. Transition state geometries are also estimated at the VMC level for the s-trans to gauche torsion barrier of 1,3-butadiene and for the conrotatory ring opening of cyclobutene to the gauche-1,3-butadiene conformer. The energies of the conformers and the reaction barriers are calculated at both variational and diffusional Monte Carlo levels providing a precise picture of the potential energy surface of 1,3-butadiene and supporting one of the two model profiles recently obtained by Raman spectroscopy [Boopalachandran et al., J. Phys. Chem. A 115, 8920 (2011), 10.1021/jp2051596]. Considering the good scaling of QMC techniques with the system's size, our results also demonstrate how variational Monte Carlo calculations can be applied in the future to properly investigate the reaction pathways of large and correlated molecular systems.
Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO
Energy Technology Data Exchange (ETDEWEB)
Mitra, Chandrima; Krogel, Jaron T.; Santana, Juan A.; Reboredo, Fernando A., E-mail: reboredofa@ornl.gov [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)
2015-10-28
We present a many-body diffusion quantum Monte Carlo (DMC) study of the bulk and defect properties of NiO. We find excellent agreement with experimental values, within 0.3%, 0.6%, and 3.5% for the lattice constant, cohesive energy, and bulk modulus, respectively. The quasiparticle bandgap was also computed, and the DMC result of 4.72 (0.17) eV compares well with the experimental value of 4.3 eV. Furthermore, DMC calculations of excited states at the L, Z, and the gamma point of the Brillouin zone reveal a flat upper valence band for NiO, in good agreement with Angle Resolved Photoemission Spectroscopy results. To study defect properties, we evaluated the formation energies of the neutral and charged vacancies of oxygen and nickel in NiO. A formation energy of 7.2 (0.15) eV was found for the oxygen vacancy under oxygen rich conditions. For the Ni vacancy, we obtained a formation energy of 3.2 (0.15) eV under Ni rich conditions. These results confirm that NiO occurs as a p-type material with the dominant intrinsic vacancy defect being Ni vacancy.
International Nuclear Information System (INIS)
The quantum Monte Carlo (QMC) technique is used to generate accurate energy benchmarks for methane-water clusters containing a single methane monomer and up to 20 water monomers. The benchmarks for each type of cluster are computed for a set of geometries drawn from molecular dynamics simulations. The accuracy of QMC is expected to be comparable with that of coupled-cluster calculations, and this is confirmed by comparisons for the CH4-H2O dimer. The benchmarks are used to assess the accuracy of the second-order Møller-Plesset (MP2) approximation close to the complete basis-set limit. A recently developed embedded many-body technique is shown to give an efficient procedure for computing basis-set converged MP2 energies for the large clusters. It is found that MP2 values for the methane binding energies and the cohesive energies of the water clusters without methane are in close agreement with the QMC benchmarks, but the agreement is aided by partial cancelation between 2-body and beyond-2-body errors of MP2. The embedding approach allows MP2 to be applied without loss of accuracy to the methane hydrate crystal, and it is shown that the resulting methane binding energy and the cohesive energy of the water lattice agree almost exactly with recently reported QMC values
Energy Technology Data Exchange (ETDEWEB)
Gillan, M. J., E-mail: m.gillan@ucl.ac.uk [London Centre for Nanotechnology, University College London, Gordon St., London WC1H 0AH (United Kingdom); Department of Physics and Astronomy, University College London, Gower St., London WC1E 6BT (United Kingdom); Thomas Young Centre, University College London, Gordon St., London WC1H 0AH (United Kingdom); Alfè, D. [London Centre for Nanotechnology, University College London, Gordon St., London WC1H 0AH (United Kingdom); Department of Physics and Astronomy, University College London, Gower St., London WC1E 6BT (United Kingdom); Thomas Young Centre, University College London, Gordon St., London WC1H 0AH (United Kingdom); Department of Earth Sciences, University College London, Gower St., London WC1E 6BT (United Kingdom); Manby, F. R. [Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS (United Kingdom)
2015-09-14
The quantum Monte Carlo (QMC) technique is used to generate accurate energy benchmarks for methane-water clusters containing a single methane monomer and up to 20 water monomers. The benchmarks for each type of cluster are computed for a set of geometries drawn from molecular dynamics simulations. The accuracy of QMC is expected to be comparable with that of coupled-cluster calculations, and this is confirmed by comparisons for the CH{sub 4}-H{sub 2}O dimer. The benchmarks are used to assess the accuracy of the second-order Møller-Plesset (MP2) approximation close to the complete basis-set limit. A recently developed embedded many-body technique is shown to give an efficient procedure for computing basis-set converged MP2 energies for the large clusters. It is found that MP2 values for the methane binding energies and the cohesive energies of the water clusters without methane are in close agreement with the QMC benchmarks, but the agreement is aided by partial cancelation between 2-body and beyond-2-body errors of MP2. The embedding approach allows MP2 to be applied without loss of accuracy to the methane hydrate crystal, and it is shown that the resulting methane binding energy and the cohesive energy of the water lattice agree almost exactly with recently reported QMC values.
Santana, Juan A.; Krogel, Jaron T.; Kent, Paul R. C.; Reboredo, Fernando A.
2016-05-01
We have applied the diffusion quantum Monte Carlo (DMC) method to calculate the cohesive energy and the structural parameters of the binary oxides CaO, SrO, BaO, Sc2O3, Y2O3, and La2O3. The aim of our calculations is to systematically quantify the accuracy of the DMC method to study this type of metal oxides. The DMC results were compared with local, semi-local, and hybrid Density Functional Theory (DFT) approximations as well as with experimental measurements. The DMC method yields cohesive energies for these oxides with a mean absolute deviation from experimental measurements of 0.18(2) eV, while with local, semi-local, and hybrid DFT approximations, the deviation is 3.06, 0.94, and 1.23 eV, respectively. For lattice constants, the mean absolute deviations in DMC, local, semi-local, and hybrid DFT approximations are 0.017(1), 0.07, 0.05, and 0.04 Å, respectively. DMC is a highly accurate method, outperforming the DFT approximations in describing the cohesive energies and structural parameters of these binary oxides.
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Kazlauskas, K.; Tamulatis, G.; Jursenas, S.; Zukauskas, A. [Institute of Materials Science and Applied Research, Vilnius University, Sauletekio 9, Build. III, 10222 Vilnius (Lithuania); Springis, M. [Institute of Solid State Physics, University of Latvia, Kengaraga iela 8, 1063 Riga (Latvia); Cheng, Yung-Chen; Wang, Hsiang-Chen; Huang, Chi-Feng; Yang, C.C. [Graduate Institute of Electro-Optical Engineering, National Taiwan University, 1 Roosevelt Road, Sec. 4, Taipei (Taiwan)
2005-02-01
Monte Carlo simulation approach based on exciton hopping through randomly distributed localized states is proposed for quantitative characterization of the band edge of In{sub x}Ga{sub 1-x}N/GaN multiple quantum wells with different indium content (x{approx}0.22-0.27). The band edge dynamics is investigated in the 10-300 K range by analyzing the measured S- and W-shaped temperature behavior of the photoluminescence peak position and linewidth, respectively. The simulation of the W-shaped temperature dependence using double-scaled potential profile model enabled us to estimate the scale of the potential fluctuations due to variation of indium content inside and among In-rich regions formed in InGaN alloy. Increased indium content in InGaN alloy resulted in an increase of the both scales of the potential fluctuations. Moreover, the temperature dependence of the exciton energy was reconstructed and compared with that obtained from the photoreflectance measurements. The density of localized states used in the simulations was in agreement with the photoluminescence excitation data. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Post-DFT methods for Earth materials: Quantum Monte Carlo simulations of (Mg,Fe)O (Invited)
Driver, K. P.; Militzer, B.; Cohen, R. E.
2013-12-01
(Mg,Fe)O is a major mineral phase in Earth's lower mantle that plays a key role in determining the structural and dynamical properties of deep Earth. A pressure-induced spin-pairing transition of Fe has been the subject of numerous theoretical and experimental studies due to the consequential effects on lower mantle physics. The standard density functional theory (DFT) method does not treat strongly correlated electrons properly and results can have dependence on the choice of exchange-correlation functional. DFT+U, offers significant improvement over standard DFT for treating strongly correlated electrons. Indeed, DFT+U calculations and experiments have narrowed the ambient spin-transition between 40-60 GPa in (Mg,Fe)O. However, DFT+U, is not an ideal method due to dependence on Hubbard U parameter among other approximations. In order to further clarify details of the spin transition, it is necessary to use methods that explicitly treat effects of electron exchange and correlation, such as quantum Monte Carlo (QMC). Here, we will discuss methods of going beyond standard DFT and present QMC results on the (Mg,Fe)O elastic properties and spin-transition pressure in order to benchmark DFT+U results.
Quantum Monte Carlo simulation of antiferromagnetic spin ladder (C5H12N)2CuBr4
Freitas, Augusto S.
2016-07-01
In this paper I present a Quantum Monte Carlo (QMC) study of the magnetic properties of an antiferromagnetic spin ladder (C5H12N)2CuBr4. This compound is the prototype of the Heisenberg model for a two leg spin ladder in the presence of an external magnetic field. The susceptibility phase diagram has a rounded peak in the vicinity of T=7.4 K, obeys Troyer's law for low temperatures, and Curie's law for high temperatures. I also study the susceptibility diagram in low temperatures and I found the spin gap Δ=9.26 K, in good concordance with the experimental value, 9.5 K. In high field, I present a diagram of magnetization as a function of temperature. In the vicinity of a critical field, Hci, the magnetization scales with T1/2 and this result was found also in the QMC simulation. In all the results, there is a very good concordance with the experimental data. I also show in this paper that the spin gap is null and the susceptibility is proportional to T for low temperatures when relatively high values of the ladders' coupling is taken in account.
Busemeyer, Brian; Dagrada, Mario; Sorella, Sandro; Casula, Michele; Wagner, Lucas K.
2016-07-01
Resolving the interplay between magnetic interactions and structural properties in strongly correlated materials through a quantitatively accurate approach has been a major challenge in condensed-matter physics. Here we apply highly accurate first-principles quantum Monte Carlo (QMC) techniques to obtain structural and magnetic properties of the iron selenide (FeSe) superconductor under pressure. Where comparable, the computed properties are very close to the experimental values. Of potential ordered magnetic configurations, collinear spin configurations are the most energetically favorable over the explored pressure range. They become nearly degenerate in energy with bicollinear spin orderings at around 7 GPa, when the experimental critical temperature Tc is the highest. On the other hand, ferromagnetic, checkerboard, and staggered dimer configurations become relatively higher in energy as the pressure increases. The behavior under pressure is explained by an analysis of the local charge compressibility and the orbital occupation as described by the QMC many-body wave function, which reveals how spin, charge, and orbital degrees of freedom are strongly coupled in this compound. This remarkable pressure evolution suggests that stripelike magnetic fluctuations may be responsible for the enhanced Tc in FeSe and that higher Tc is associated with nearness to a crossover between collinear and bicollinear ordering.
Hu, Wen-Jun; Gong, Shou-Shu; Sheng, D. N.
2016-08-01
By using Gutzwiller projected fermionic wave functions and variational Monte Carlo technique, we study the spin-1 /2 Heisenberg model with the first-neighbor (J1), second-neighbor (J2), and additional scalar chiral interaction JχSi.(Sj×Sk) on the triangular lattice. In the nonmagnetic phase of the J1-J2 triangular model with 0.08 ≲J2/J1≲0.16 , recent density-matrix renormalization group (DMRG) studies [Zhu and White, Phys. Rev. B 92, 041105(R) (2015), 10.1103/PhysRevB.92.041105 and Hu, Gong, Zhu, and Sheng, Phys. Rev. B 92, 140403(R) (2015), 10.1103/PhysRevB.92.140403] find a possible gapped spin liquid with the signal of a competition between a chiral and a Z2 spin liquid. Motivated by the DMRG results, we consider the chiral interaction JχSi.(Sj×Sk) as a perturbation for this nonmagnetic phase. We find that with growing Jχ, the gapless U(1) Dirac spin liquid, which has the best variational energy for Jχ=0 , exhibits the energy instability towards a gapped spin liquid with nontrivial magnetic fluxes and nonzero chiral order. We calculate topological Chern number and ground-state degeneracy, both of which identify this flux state as the chiral spin liquid with fractionalized Chern number C =1 /2 and twofold topological degeneracy. Our results indicate a positive direction to stabilize a chiral spin liquid near the nonmagnetic phase of the J1-J2 triangular model.
Site, L Delle
2014-01-01
The constrained-search principle introduced by Levy and Lieb, is proposed as a practical, though conceptually rigorous, link between Density Functional Theory (DFT) and Quantum Monte Carlo (QMC). The resulting numerical protocol realizes in practice the implicit key statement of DFT: "Given the three dimensional electron density of the ground state of a system of N electrons with external potential v(r) it is possible to find the corresponding 3N-dimensional wavefunction of ground state." From a numerical point of view, the proposed protocol can be employed to speed up the QMC procedure by employing DFT densities as a pre-selection criterion for the sampling of wavefunctions.
Energy Technology Data Exchange (ETDEWEB)
Reboredo, Fernando A [ORNL; Hood, Randolph Q. [Lawrence Livermore National Laboratory (LLNL); Kent, Paul R [ORNL
2009-01-01
We develop a formalism and present an algorithm for optimization of the trial wave-function used in fixed-node diffusion quantum Monte Carlo (DMC) methods. The formalism is based on the DMC mixed estimator of the ground state probability density. We take advantage of a basic property of the walker configuration distribution function generated in a DMC calculation, to i) project-out a multi-determinant expansion of the fixed node ground state wave-function and ii) to define a cost function that relates the interacting-ground-state-fixed-node and the non-interacting-trial wave-functions. We argue in favor of the conjecture that removing the kink of the fixed-node ground-state wave-function at the node improves the resulting wave-function nodal structure. If this conjecture is valid, then the noise in the fixed-noded wave function resulting from finite sampling would play a beneficial role, allowing the nodes to adjust towards the ones of the exact many-body ground state in a simulated annealing-like process. Based on these conjectures, we propose a method to improve both single determinant and multi-determinant expressions of the trial wave-function that can be generalized to other wave-function forms such as pfaffians. We test the method in a model system where a near analytical solution can be found. Comparing the DMC calculations with the exact solutions, we find that the trial wave-function is systematically improved. The overlap of the optimized trial wave-function and the exact ground state converges to 100\\% even starting from wave-functions orthogonal to the exact ground state. Similarly, the DMC total energy and density converges to the exact solutions for the model. In the optimization process we find an approximation optimal effective non-interacting density-functional-like nodal potential whose existence was predicted in a previous publication [Phys. Rev. B 77 245110 (2008)]. Tests of the method are extended to a model system with a full Coulomb
Raedt, Hans De; Lagendijk, Ad
1981-01-01
Starting from a genuine discrete version of the Feynman path-integral representation for the partition function, calculations have been made of the energy, specific heat, and the static density-density correlation functions for a one-dimensional lattice model at nonzero temperatures. A Monte Carlo t
Energy Technology Data Exchange (ETDEWEB)
Matuttis, Hans-Georg [Dep. of Mech. Engineering and Intelligent Systems, The Univ. of Electro-Communications, Tokyo (Japan); Wang, Xiaoxing [Schlumberger K.K. Technology Group (Japan)
2015-03-10
Decomposition methods of the Suzuki-Trotter type of various orders have been derived in different fields. Applying them both to classical ordinary differential equations (ODEs) and quantum systems allows to judge their effectiveness and gives new insights for many body quantum mechanics where reference data are scarce. Further, based on data for 6 × 6 system we conclude that sampling with sign (minus-sign problem) is probably detrimental to the accuracy of fermionic simulations with determinant algorithms.
Shepherd, James J; Scuseria, Gustavo E
2016-01-01
Over the past few years pair coupled cluster doubles (pCCD) has shown promise for the description of strong correlation. This promise is related to its apparent ability to match results from doubly occupied configuration interaction (DOCI), even though the latter method has exponential computational cost. Here, by modifying the full configuration interaction quantum Monte Carlo (FCIQMC) algorithm to sample only the seniority zero sector of Hilbert space, we show that the DOCI and pCCD energies are in agreement for a variety of 2D Hubbard models, including for systems well out of reach for conventional configuration interaction algorithms. Our calculations are aided by the sign problem being much reduced in the seniority zero space compared with the full space. We present evidence for this, and then discuss the sign problem in terms of the wave function of the system which appears to have a simplified sign structure.
Shepherd, James J.; Henderson, Thomas M.; Scuseria, Gustavo E.
2016-03-01
Over the past few years, pair coupled cluster doubles (pCCD) has shown promise for the description of strong correlation. This promise is related to its apparent ability to match results from doubly occupied configuration interaction (DOCI), even though the latter method has exponential computational cost. Here, by modifying the full configuration interaction quantum Monte Carlo algorithm to sample only the seniority zero sector of Hilbert space, we show that the DOCI and pCCD energies are in agreement for a variety of 2D Hubbard models, including for systems well out of reach for conventional configuration interaction algorithms. Our calculations are aided by the sign problem being much reduced in the seniority zero space compared with the full space. We present evidence for this and then discuss the sign problem in terms of the wave function of the system which appears to have a simplified sign structure.
Shishmarev, Dmitry; Chapman, Bogdan E; Naumann, Christoph; Mamone, Salvatore; Kuchel, Philip W
2015-01-01
The (1)H NMR signal of the methyl group of sodium acetate is shown to be a triplet in the anisotropic environment of stretched gelatin gel. The multiplet structure of the signal is due to the intra-methyl residual dipolar couplings. The relaxation properties of the spin system were probed by recording steady-state irradiation envelopes ('z-spectra'). A quantum-mechanical model based on irreducible spherical tensors formed by the three magnetically equivalent spins of the methyl group was used to simulate and fit experimental z-spectra. The multiple parameter values of the relaxation model were estimated by using a Bayesian-based Markov chain Monte Carlo algorithm. PMID:25486634
Nissenbaum, Daniel; Lin, Hsin; Barbiellini, Bernardo; Bansil, Arun
2009-03-01
To study the performance of the Stochastic Gradient Approximation (SGA) for variational Quantum Monte Carlo methods, we have considered lithium nano-clusters [1] described by Hartree-Fock wavefunctions multiplied by two-body Jastrow factors with a single variational parameter b. Even when the system size increases, we have shown the feasibility of obtaining an accurate value of b that minimizes the energy without an explicit calculation of the energy itself. The present SGA algorithm is so efficient because an analytic gradient formula is used and because the statistical noise in the gradient is smaller than in the energy [2]. Interestingly, in this scheme the absolute value of the gradient is less important than the sign of the gradient. Work supported in part by U.S. DOE. [1] D. Nissenbaum et al., Phys. Rev. B 76, 033412 (2007). [2] A. Harju, J. Low. Temp. Phys. 140, 181 (2005).
Energy Technology Data Exchange (ETDEWEB)
Teymurazyan, A. [Imaging Research, Sunnybrook Health Sciences Centre, Department of Medical Biophysics, University of Toronto, Toronto M4N 3M5 (Canada); Rowlands, J. A. [Imaging Research, Sunnybrook Health Sciences Centre, Department of Medical Biophysics, University of Toronto, Toronto M4N 3M5 (Canada); Thunder Bay Regional Research Institute (TBRRI), Thunder Bay P7A 7T1 (Canada); Department of Radiation Oncology, University of Toronto, Toronto M5S 3E2 (Canada); Pang, G., E-mail: geordi.pang@sunnybrook.ca [Imaging Research, Sunnybrook Health Sciences Centre, Department of Medical Biophysics, University of Toronto, Toronto M4N 3M5 (Canada); Department of Radiation Oncology, University of Toronto, Toronto M5S 3E2 (Canada); Odette Cancer Centre, Toronto M4N 3M5 (Canada); Department of Physics, Ryerson University, Toronto M5B 2K3 (Canada)
2014-04-15
Purpose: Electronic Portal Imaging Devices (EPIDs) have been widely used in radiation therapy and are still needed on linear accelerators (Linacs) equipped with kilovoltage cone beam CT (kV-CBCT) or MRI systems. Our aim is to develop a new high quantum efficiency (QE) Čerenkov Portal Imaging Device (CPID) that is quantum noise limited at dose levels corresponding to a single Linac pulse. Methods: Recently a new concept of CPID for MV x-ray imaging in radiation therapy was introduced. It relies on Čerenkov effect for x-ray detection. The proposed design consisted of a matrix of optical fibers aligned with the incident x-rays and coupled to an active matrix flat panel imager (AMFPI) for image readout. A weakness of such design is that too few Čerenkov light photons reach the AMFPI for each incident x-ray and an AMFPI with an avalanche gain is required in order to overcome the readout noise for portal imaging application. In this work the authors propose to replace the optical fibers in the CPID with light guides without a cladding layer that are suspended in air. The air between the light guides takes on the role of the cladding layer found in a regular optical fiber. Since air has a significantly lower refractive index (∼1 versus 1.38 in a typical cladding layer), a much superior light collection efficiency is achieved. Results: A Monte Carlo simulation of the new design has been conducted to investigate its feasibility. Detector quantities such as quantum efficiency (QE), spatial resolution (MTF), and frequency dependent detective quantum efficiency (DQE) have been evaluated. The detector signal and the quantum noise have been compared to the readout noise. Conclusions: Our studies show that the modified new CPID has a QE and DQE more than an order of magnitude greater than that of current clinical systems and yet a spatial resolution similar to that of current low-QE flat-panel based EPIDs. Furthermore it was demonstrated that the new CPID does not require an
Liu, Guang-Kun; Huang, Zhong-Bing; Wang, Yong-Jun
2014-08-13
Using the constrained-path Monte Carlo method, a two-orbital model for the pnictide superconductors is studied at half filling and in both the electron- and hole-doped cases. At half filling, a stable (π, 0)/(0, π) magnetic order is explicitly observed and the system tends to be in an orthomagnetic order rather than the striped antiferromagnetic order on increasing the Coulomb repulsion U. In the electron-doped case, the (π, 0)/(0, π) magnetic order is enhanced upon doping and suppressed eventually and a s(±) pairing state dominates all the possible nearest-neighbour-bond pairings. Whereas in the hole-doped case, the magnetic order is straightforwardly suppressed and two nearly degenerate A(1g) and B(1g) intraband pairings become the dominant ones. PMID:25029986
Fermion-Dimer Scattering using Impurity Lattice Monte Carlo and the Adiabatic Projection Method
Elhatisari, Serdar
2014-01-01
We present lattice Monte Carlo calculations of fermion-dimer scattering in the limit of zero-range interactions using the adiabatic projection method. The adiabatic projection method uses a set of initial cluster states and Euclidean time projection to give a systematically improvable description of the low-lying scattering cluster states in a finite volume. We use L\\"uscher's finite-volume relations to determine the $s$-wave, $p$-wave, and $d$-wave phase shifts. For comparison, we also compute exact lattice results using Lanczos iteration and continuum results using the Skorniakov-Ter-Martirosian equation. For our Monte Carlo calculations we use a new lattice algorithm called impurity lattice Monte Carlo. This algorithm can be viewed as a hybrid technique which incorporates elements of both worldline and auxiliary-field Monte Carlo simulations.
Elhatisari, Serdar; Lee, Dean
2014-12-01
We present lattice Monte Carlo calculations of fermion-dimer scattering in the limit of zero-range interactions using the adiabatic projection method. The adiabatic projection method uses a set of initial cluster states and Euclidean time projection to give a systematically improvable description of the low-lying scattering cluster states in a finite volume. We use Lüscher's finite-volume relations to determine the s -wave, p -wave, and d -wave phase shifts. For comparison, we also compute exact lattice results using Lanczos iteration and continuum results using the Skorniakov-Ter-Martirosian equation. For our Monte Carlo calculations we use a new lattice algorithm called impurity lattice Monte Carlo. This algorithm can be viewed as a hybrid technique which incorporates elements of both worldline and auxiliary-field Monte Carlo simulations.
Energy Technology Data Exchange (ETDEWEB)
Mahdizadeh, Sayyed Jalil, E-mail: saja.mahdizadeh@gmail.com; Goharshadi, Elaheh K. [Ferdowsi University of Mashhad, Department of Chemistry (Iran, Islamic Republic of)
2013-01-15
Grand canonical Monte Carlo (GCMC) simulation combined with ab initio quantum mechanics calculations were employed to study methane storage in homogeneous armchair open-ended single-walled silicon nanotubes (SWSiNTs), single-walled carbon nanotubes (SWCNTs), and single-walled silicon carbide nanotubes (SWSiCNTs) in triangular arrays. Two different groups of nanotubes were studied: the first were (12,12) SiNTs, (19,19) CNTs, and (15,15) SiCNTs and the second were (7,7) SiNTs, (11,11) CNTs, and (9,9) SiCNTs with the diameters of 26 and 15 A for the first and second groups, respectively. The simulations were carried out at different thermodynamic states. The potential energy functions were calculated using ab initio quantum mechanics and then fitted with (12,6) Lennard-Jones potential model as a bridge between first-principles calculations and GCMC simulations. The absolute, excess, and delivery adsorption isotherms of methane were calculated for two groups of nanotubes. The specific surface area and the isosteric heat of adsorption were computed. The radial distribution functions for the adsorbed molecules on different nanotubes were also calculated. Different isotherm models were fitted with the simulation adsorption data. According to the results, the excess uptake value of methane adsorption in (11,11) CNT array exceeded the US Department of Energy target (180 V/V at 298 K and 35 bar). The results also indicate that SiNTs and SiCNTs are not desirable materials compared with corresponding CNTs for natural gas storage.
Singh, Ambrish; Lin, Yuanhua; Quraishi, Mumtaz A; Olasunkanmi, Lukman O; Fayemi, Omolola E; Sasikumar, Yesudass; Ramaganthan, Baskar; Bahadur, Indra; Obot, Ime B; Adekunle, Abolanle S; Kabanda, Mwadham M; Ebenso, Eno E
2015-01-01
The inhibition of the corrosion of N80 steel in 3.5 wt. % NaCl solution saturated with CO2 by four porphyrins, namely 5,10,15,20-tetrakis(4-hydroxyphenyl)-21H,23H-porphyrin (HPTB), 5,10,15,20-tetra(4-pyridyl)-21H,23H-porphyrin (T4PP), 4,4',4″,4‴-(porphyrin-5,10,15,20-tetrayl)tetrakis(benzoic acid) (THP) and 5,10,15,20-tetraphenyl-21H,23H-porphyrin (TPP) was studied using electrochemical impedance spectroscopy (EIS), potentiodynamic polarization, scanning electrochemical microscopy (SECM) and scanning electron microscopy (SEM) techniques. The results showed that the inhibition efficiency, η% increases with increasing concentration of the inhibitors. The EIS results revealed that the N80 steel surface with adsorbed porphyrins exhibited non-ideal capacitive behaviour with reduced charge transfer activity. Potentiodynamic polarization measurements indicated that the studied porphyrins acted as mixed type inhibitors. The SECM results confirmed the adsorption of the porphyrins on N80 steel thereby forming a relatively insulated surface. The SEM also confirmed the formation of protective films of the porphyrins on N80 steel surface thereby protecting the surface from direct acid attack. Quantum chemical calculations, quantitative structure activity relationship (QSAR) were also carried out on the studied porphyrins and the results showed that the corrosion inhibition performances of the porphyrins could be related to their EHOMO, ELUMO, ω, and μ values. Monte Carlo simulation studies showed that THP has the highest adsorption energy, while T4PP has the least adsorption energy in agreement with the values of σ from quantum chemical calculations. PMID:26295223
Directory of Open Access Journals (Sweden)
Ambrish Singh
2015-08-01
Full Text Available The inhibition of the corrosion of N80 steel in 3.5 wt. % NaCl solution saturated with CO2 by four porphyrins, namely 5,10,15,20-tetrakis(4-hydroxyphenyl-21H,23H-porphyrin (HPTB, 5,10,15,20-tetra(4-pyridyl-21H,23H-porphyrin (T4PP, 4,4′,4″,4‴-(porphyrin-5,10,15,20-tetrayltetrakis(benzoic acid (THP and 5,10,15,20-tetraphenyl-21H,23H-porphyrin (TPP was studied using electrochemical impedance spectroscopy (EIS, potentiodynamic polarization, scanning electrochemical microscopy (SECM and scanning electron microscopy (SEM techniques. The results showed that the inhibition efficiency, η% increases with increasing concentration of the inhibitors. The EIS results revealed that the N80 steel surface with adsorbed porphyrins exhibited non-ideal capacitive behaviour with reduced charge transfer activity. Potentiodynamic polarization measurements indicated that the studied porphyrins acted as mixed type inhibitors. The SECM results confirmed the adsorption of the porphyrins on N80 steel thereby forming a relatively insulated surface. The SEM also confirmed the formation of protective films of the porphyrins on N80 steel surface thereby protecting the surface from direct acid attack. Quantum chemical calculations, quantitative structure activity relationship (QSAR were also carried out on the studied porphyrins and the results showed that the corrosion inhibition performances of the porphyrins could be related to their EHOMO, ELUMO, ω, and μ values. Monte Carlo simulation studies showed that THP has the highest adsorption energy, while T4PP has the least adsorption energy in agreement with the values of σ from quantum chemical calculations.
Singh, Ambrish; Lin, Yuanhua; Quraishi, Mumtaz A; Olasunkanmi, Lukman O; Fayemi, Omolola E; Sasikumar, Yesudass; Ramaganthan, Baskar; Bahadur, Indra; Obot, Ime B; Adekunle, Abolanle S; Kabanda, Mwadham M; Ebenso, Eno E
2015-08-18
The inhibition of the corrosion of N80 steel in 3.5 wt. % NaCl solution saturated with CO2 by four porphyrins, namely 5,10,15,20-tetrakis(4-hydroxyphenyl)-21H,23H-porphyrin (HPTB), 5,10,15,20-tetra(4-pyridyl)-21H,23H-porphyrin (T4PP), 4,4',4″,4‴-(porphyrin-5,10,15,20-tetrayl)tetrakis(benzoic acid) (THP) and 5,10,15,20-tetraphenyl-21H,23H-porphyrin (TPP) was studied using electrochemical impedance spectroscopy (EIS), potentiodynamic polarization, scanning electrochemical microscopy (SECM) and scanning electron microscopy (SEM) techniques. The results showed that the inhibition efficiency, η% increases with increasing concentration of the inhibitors. The EIS results revealed that the N80 steel surface with adsorbed porphyrins exhibited non-ideal capacitive behaviour with reduced charge transfer activity. Potentiodynamic polarization measurements indicated that the studied porphyrins acted as mixed type inhibitors. The SECM results confirmed the adsorption of the porphyrins on N80 steel thereby forming a relatively insulated surface. The SEM also confirmed the formation of protective films of the porphyrins on N80 steel surface thereby protecting the surface from direct acid attack. Quantum chemical calculations, quantitative structure activity relationship (QSAR) were also carried out on the studied porphyrins and the results showed that the corrosion inhibition performances of the porphyrins could be related to their EHOMO, ELUMO, ω, and μ values. Monte Carlo simulation studies showed that THP has the highest adsorption energy, while T4PP has the least adsorption energy in agreement with the values of σ from quantum chemical calculations.
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.
Caffarel, Michel; Giner, Emmanuel; Scemama, Anthony
2016-01-01
All-electron Fixed-node Diffusion Monte Carlo (FN-DMC) calculations for the nonrelativistic ground-state energy of the water molecule at equilibrium geometry are presented. The determinantal part of the trial wavefunction is obtained from a perturbatively selected Configuration Interaction calculation (CIPSI method) including up to about 1.4 million of determinants. Calculations are made using the cc-pCV$n$Z family of basis sets, with $n$=2 to 5. In contrast with most QMC works no re-optimization of the determinantal part in presence of a Jastrow is performed. For the largest cc-pCV5Z basis set the lowest upper bound for the ground-state energy reported so far of -76.43744(18) is obtained. The fixed-node energy is found to decrease regularly as a function of the cardinal number $n$ and the Complete Basis Set limit (CBS) associated with {\\it exact nodes} is easily extracted. The resulting energy of -76.43894(12) -in perfect agreement with the best experimentally derived value- is the most accurate theoretical ...
Melton, Cody A
2016-01-01
We compare the fixed-phase approximation with the better known, but closely related fixed-node approximation on several testing examples. We found that both approximations behave very similarly with the fixed-phase results being very close to the fixed-node method whenever nodes/phase were of high and comparable accuracy. The fixed-phase exhibited larger biases when the trial wave functions errors in the nodes/phase were intentionally driven to unrealistically large values. We also present a formalism that enables to describe wave functions with the full antisymmetry in spin-spatial degrees of freedom using our recently developed method for systems with spins as fully quantum variables. This opens new possibilities for simulations of fermionic systems in the fixed-phase approximation formalism.
Energy Technology Data Exchange (ETDEWEB)
Pastore, S. [University of South Carolina; Wiringa, Robert B. [ANL; Pieper, Steven C. [ANL; Schiavilla, Rocco [Old Dominion U., JLAB
2014-08-01
We report quantum Monte Carlo calculations of electromagnetic transitions in $^8$Be. The realistic Argonne $v_{18}$ two-nucleon and Illinois-7 three-nucleon potentials are used to generate the ground state and nine excited states, with energies that are in excellent agreement with experiment. A dozen $M1$ and eight $E2$ transition matrix elements between these states are then evaluated. The $E2$ matrix elements are computed only in impulse approximation, with those transitions from broad resonant states requiring special treatment. The $M1$ matrix elements include two-body meson-exchange currents derived from chiral effective field theory, which typically contribute 20--30\\% of the total expectation value. Many of the transitions are between isospin-mixed states; the calculations are performed for isospin-pure states and then combined with the empirical mixing coefficients to compare to experiment. In general, we find that transitions between states that have the same dominant spatial symmetry are in decent agreement with experiment, but those transitions between different spatial symmetries are often significantly underpredicted.
Marsusi, F; Drummond, N D
2011-01-01
We have computed the absorption and emission energies and hence Stokes shifts of small diamondoids as a function of size using different theoretical approaches, including density functional theory and quantum Monte Carlo (QMC) calculations. The absorption spectra of these molecules were also investigated by time-dependent density functional theory (TD-DFT) and compared with experiment. We have analyzed the structural distortion and formation of a self-trapped exciton in the excited state, and we have studied the effects of these on the Stokes shift as a function of size. Compared to recent experiments, QMC overestimates the excitation energies by about 0.8(1) eV on average. Benefiting from a cancellation of errors, the optical gaps obtained in DFT calculations with the B3LYP functional are in better agreement with experiment. It is also shown that TD-B3LYP calculations can reproduce most of the features found in the experimental spectra. According to our calculations, the structures of diamondoids in the exci...
Adriano Junior, L; Fonseca, T L; Castro, M A
2016-06-21
Theoretical results for the absorption spectrum and electric properties of the enol and keto tautomeric forms of anil derivatives in the gas-phase and in solution are presented. The electronic properties in chloroform, acetonitrile, methanol, and water were determined by carrying out sequential Monte Carlo simulations and quantum mechanics calculations based on the time dependent density functional theory and on the second-order Møller-Plesset perturbation theory method. The results illustrate the role played by electrostatic interactions in the electronic properties of anil derivatives in a liquid environment. There is a significant increase of the dipole moment in solution (20%-100%) relative to the gas-phase value. Solvent effects are mild for the absorption spectrum and linear polarizability but they can be particularly important for first hyperpolarizability. A large first hyperpolarizability contrast between the enol and keto forms is observed when absorption spectra present intense lowest-energy absorption bands. Dynamic results for the first hyperpolarizability are in qualitative agreement with the available experimental results. PMID:27334183
Institute of Scientific and Technical Information of China (English)
Kong Ling-Gang; Liu Xiao-Yan; Du Gang; Wang Yi; Kang Jin-Feng; Han Ru-Qi
2006-01-01
We develop a Monte Carlo (MC) tool incorporated with the three-subband approximation model to investigate the inplane spin-polarized transport in GaAs/GaAlAs quantum well. Using the tool, the effects of the electron occupation of higher subbands and the intersubband scattering on the spin dephasing have been studied. Compared with the corresponding results of the simple one-subband approximation model, the spin dephasing length is reduced four times under 0.125kV/cm of driving electric field at 300K by the MC tool incorporated with the three-subband approximation model, indicating that the three-subband approximation model predicts significantly shorter spin dephasing length with temperature increasing. Our simulation results suggest that the effects of the electron occupation of higher subbands and the intersubband scattering on the spin-dependent transport of GaAs 2-dimensional electron gas need to be considered when the driving electric field exceeds the moderate value and the lattice temperature is above 100K. The simulation by using the MC tool incorporated with the three-subband approximation model also indicates that, under a certain driving electric field and lattice temperature, larger channel widths cause spins to be depolarized faster. Ranges of the three components of the spins are different for three different injected spin polarizations due to the anisotropy of spin orbit interaction.
Cullen, John J.
Part I begins with an account of groups of Lie -Back-lund (L-B) tangent transformations; it is then shown that L-B symmetry operators depending on integrals (nonlocal variables), such as discussed by Konopelchenko and Mokhnachev (1979), are related by change of variables to the L-B operators which involve no more than derivatives. A general method is set down for transforming a given L-B operator into a new one, by any invertible transformation depending on (. . ., D(,x)('-1) u, u, u(,x), . . .). It is shown that once a given differential equation admits a L-B operator, there is in general a very large number of related ("secondary") equations which admit the same operator. The L-B Theory involving nonlocal variables is used to characterize group theoretically the linearization both of the Burgers equation, u(,t) + uu(,x) - u(,xx) = 0, and of the o.d.e. u(,xx) + (omega)('2)(x)u + Ku('-3) = 0. Secondary equations are found to play an important role in understanding the group theoretical background to the linearization of differential equations. Part II deals with Monte Carlo simulations of the l-d quantum Heisenberg and XY-models, using an approach suggested by Suzuki (1976). The simulation is actually carried out on a 2-d, m x N, Isinglike system, equivalent to the original N-spin quantum system when m (--->) (INFIN). The results for m (LESSTHEQ) 10 and kT/(VBAR)J(VBAR) (GREATERTHEQ) .0125 are good enough to show that the method is generally applicable to quantum spin models; however some difficulties caused by singular bonding in the classical lattice (Wiesler 1982) and by the generation of unwanted states have to be taken into account in practice. The finite-size scaling method of Fisher and Ferdinard is adapted for use near T = 0 in the ferromagnetic Heisenberg model; applied to the simulation data it shows that the low temperature susceptibiltiy behaves at T('-(gamma)), where (gamma) = 1.32 (+OR-) 10%. Also, simple and potentially useful finite-size scaling
Madsen, J. R.; Akabani, G.
2014-05-01
The present state of modeling radio-induced effects at the cellular level does not account for the microscopic inhomogeneity of the nucleus from the non-aqueous contents (i.e. proteins, DNA) by approximating the entire cellular nucleus as a homogenous medium of water. Charged particle track-structure calculations utilizing this approximation are therefore neglecting to account for approximately 30% of the molecular variation within the nucleus. To truly understand what happens when biological matter is irradiated, charged particle track-structure calculations need detailed knowledge of the secondary electron cascade, resulting from interactions with not only the primary biological component—water--but also the non-aqueous contents, down to very low energies. This paper presents our work on a generic approach for calculating low-energy interaction cross-sections between incident charged particles and individual molecules. The purpose of our work is to develop a self-consistent computational method for predicting molecule-specific interaction cross-sections, such as the component molecules of DNA and proteins (i.e. nucleotides and amino acids), in the very low-energy regime. These results would then be applied in a track-structure code and thereby reduce the homogenous water approximation. The present methodology—inspired by seeking a combination of the accuracy of quantum mechanics and the scalability, robustness, and flexibility of Monte Carlo methods—begins with the calculation of a solution to the many-body Schrödinger equation and proceeds to use Monte Carlo methods to calculate the perturbations in the internal electron field to determine the interaction processes, such as ionization and excitation. As a test of our model, the approach is applied to a water molecule in the same method as it would be applied to a nucleotide or amino acid and compared with the low-energy cross-sections from the GEANT4-DNA physics package of the Geant4 simulation toolkit
Solution to sign problems in models of interacting fermions and quantum spins
Huffman, Emilie
2016-01-01
We show that solutions to fermion sign problems in the CT-INT formulation can be extended to systems involving fermions interacting with dynamical quantum spins. While these sign problems seem unsolvable in the auxiliary field approach, solutions emerge in the worldline representation of quantum spins. Combining the idea with meron-cluster methods, we are able to extend the solvable models even further. We demonstrate these novel solutions to sign problems by considering several examples of strongly correlated systems.
Energy Technology Data Exchange (ETDEWEB)
Dupuy, Nicolas, E-mail: nicolas.dupuy@impmc.upmc.fr [Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, Université Pierre et Marie Curie, case 115, 4 place Jussieu, 75252 Paris Cedex 05 (France); Bouaouli, Samira, E-mail: samira.bouaouli@lct.jussieu.fr [Laboratoire de Chimie Théorique, Université Pierre et Marie Curie, case 115, 4 place Jussieu, 75252 Paris Cedex 05 (France); Mauri, Francesco, E-mail: francesco.mauri@impmc.upmc.fr; Casula, Michele, E-mail: michele.casula@impmc.upmc.fr [CNRS and Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, Université Pierre et Marie Curie, case 115, 4 place Jussieu, 75252 Paris Cedex 05 (France); Sorella, Sandro, E-mail: sorella@sissa.it [International School for Advanced Studies (SISSA), Via Beirut 2-4, 34014 Trieste, Italy and INFM Democritos National Simulation Center, Trieste (Italy)
2015-06-07
We study the ionization energy, electron affinity, and the π → π{sup ∗} ({sup 1}L{sub a}) excitation energy of the anthracene molecule, by means of variational quantum Monte Carlo (QMC) methods based on a Jastrow correlated antisymmetrized geminal power (JAGP) wave function, developed on molecular orbitals (MOs). The MO-based JAGP ansatz allows one to rigorously treat electron transitions, such as the HOMO → LUMO one, which underlies the {sup 1}L{sub a} excited state. We present a QMC optimization scheme able to preserve the rank of the antisymmetrized geminal power matrix, thanks to a constrained minimization with projectors built upon symmetry selected MOs. We show that this approach leads to stable energy minimization and geometry relaxation of both ground and excited states, performed consistently within the correlated QMC framework. Geometry optimization of excited states is needed to make a reliable and direct comparison with experimental adiabatic excitation energies. This is particularly important in π-conjugated and polycyclic aromatic hydrocarbons, where there is a strong interplay between low-lying energy excitations and structural modifications, playing a functional role in many photochemical processes. Anthracene is an ideal benchmark to test these effects. Its geometry relaxation energies upon electron excitation are of up to 0.3 eV in the neutral {sup 1}L{sub a} excited state, while they are of the order of 0.1 eV in electron addition and removal processes. Significant modifications of the ground state bond length alternation are revealed in the QMC excited state geometry optimizations. Our QMC study yields benchmark results for both geometries and energies, with values below chemical accuracy if compared to experiments, once zero point energy effects are taken into account.
Dupuy, Nicolas; Bouaouli, Samira; Mauri, Francesco; Sorella, Sandro; Casula, Michele
2015-06-01
We study the ionization energy, electron affinity, and the π → π∗ (1La) excitation energy of the anthracene molecule, by means of variational quantum Monte Carlo (QMC) methods based on a Jastrow correlated antisymmetrized geminal power (JAGP) wave function, developed on molecular orbitals (MOs). The MO-based JAGP ansatz allows one to rigorously treat electron transitions, such as the HOMO → LUMO one, which underlies the 1La excited state. We present a QMC optimization scheme able to preserve the rank of the antisymmetrized geminal power matrix, thanks to a constrained minimization with projectors built upon symmetry selected MOs. We show that this approach leads to stable energy minimization and geometry relaxation of both ground and excited states, performed consistently within the correlated QMC framework. Geometry optimization of excited states is needed to make a reliable and direct comparison with experimental adiabatic excitation energies. This is particularly important in π-conjugated and polycyclic aromatic hydrocarbons, where there is a strong interplay between low-lying energy excitations and structural modifications, playing a functional role in many photochemical processes. Anthracene is an ideal benchmark to test these effects. Its geometry relaxation energies upon electron excitation are of up to 0.3 eV in the neutral 1La excited state, while they are of the order of 0.1 eV in electron addition and removal processes. Significant modifications of the ground state bond length alternation are revealed in the QMC excited state geometry optimizations. Our QMC study yields benchmark results for both geometries and energies, with values below chemical accuracy if compared to experiments, once zero point energy effects are taken into account.
Cohen, R. E.; Lin, Y.
2015-12-01
We have performed quantum Monte Carlo (QMC) simulations and density functional theory calculations to study the equations of state and phase transitions in (Mg,Fe)SiO3 perovskite (Pv, bridgmanite) and post-perovskite (PPv) .[1] The ground-state energies were derived using quantum QMC simulations and the temperature-dependent Helmholtz free energies were calculated within the quasiharmonic approximation and density functional perturbation theory. Quantum Monte Carlo (QMC) within Diffusion Monte Carlo (DMC) is a stochastic numerical solution of Schrödinger's equation within the fixed many-particle nodes obtained, in our case, from a determinant of DFT orbitals. Agreement with experiments is improved over DFT alone. Furthermore, we obtain statistical error bounds on the results, rather than the unconstrained errors of DFT. The Pv-PPv phase boundary calculated from our QMC equations of state is also consistent with experiments, and better than previous DFT computations. In order to understand the H-phase reported in (Mg,Fe)SiO3 [2], we have performed evolutionary structure searching for FeSiO3.[3] We find a new structure type which may be consistent with the experimental observations, but is a lower pressure, less dense, phase. We have built a thermodynamic model for (Mg,Fe)SiO3 perovskite as a function of P and T, and will discuss implications for the location of the phase boundary in D'' and its double crossing [4]. This work is supported by NSF and the ERC Advanced Grant ToMCaT. [1] Y. Lin, R. E. Cohen, S. Stackhouse, K. P. Driver, B. Militzer, L. Shulenburger, and J. Kim, Phys. Rev. B 90 (2014). [2] L. Zhang et al., Science 344, 877 (2014). [3] R. E. Cohen and Y. Lin, Phys. Rev. B 90 (2014). [4] J.W. Hernlund, C. Thomas and P.J. Tackley, Nature 434, 882 (2005).
Mean field simulation for Monte Carlo integration
Del Moral, Pierre
2013-01-01
In the last three decades, there has been a dramatic increase in the use of interacting particle methods as a powerful tool in real-world applications of Monte Carlo simulation in computational physics, population biology, computer sciences, and statistical machine learning. Ideally suited to parallel and distributed computation, these advanced particle algorithms include nonlinear interacting jump diffusions; quantum, diffusion, and resampled Monte Carlo methods; Feynman-Kac particle models; genetic and evolutionary algorithms; sequential Monte Carlo methods; adaptive and interacting Marko
Energy Technology Data Exchange (ETDEWEB)
Reboredo, F A; Hood, R Q; Kent, P C
2009-01-06
We develop a formalism and present an algorithm for optimization of the trial wave-function used in fixed-node diffusion quantum Monte Carlo (DMC) methods. The formalism is based on the DMC mixed estimator of the ground state probability density. We take advantage of a basic property of the walker configuration distribution generated in a DMC calculation, to (i) project-out a multi-determinant expansion of the fixed node ground state wave function and (ii) to define a cost function that relates the interacting-ground-state-fixed-node and the non-interacting trial wave functions. We show that (a) locally smoothing out the kink of the fixed-node ground-state wave function at the node generates a new trial wave function with better nodal structure and (b) we argue that the noise in the fixed-node wave function resulting from finite sampling plays a beneficial role, allowing the nodes to adjust towards the ones of the exact many-body ground state in a simulated annealing-like process. Based on these principles, we propose a method to improve both single determinant and multi-determinant expansions of the trial wave function. The method can be generalized to other wave function forms such as pfaffians. We test the method in a model system where benchmark configuration interaction calculations can be performed and most components of the Hamiltonian are evaluated analytically. Comparing the DMC calculations with the exact solutions, we find that the trial wave function is systematically improved. The overlap of the optimized trial wave function and the exact ground state converges to 100% even starting from wave functions orthogonal to the exact ground state. Similarly, the DMC total energy and density converges to the exact solutions for the model. In the optimization process we find an optimal non-interacting nodal potential of density-functional-like form whose existence was predicted in a previous publication [Phys. Rev. B 77 245110 (2008)]. Tests of the method are
A Quantum Monte Carlo Study on Mixed-Spin Chains of 1／2-1／2-1-1 and 3／2-3／2-1-1
Institute of Scientific and Technical Information of China (English)
XUZhao-Xin; ZHANGJun; YINGHe-Ping
2003-01-01
The ground-state and thermodynamic properties of quantum mixed-spin chains of 1/2-1/2-1-1 and 3/2-3/2-1-1 are investigated by a quantum Monte Carlo simulation with the loop-cluster algorithm. For 1/2-1/2-1-1 chain, we find it hastwo phases separated by an energy-gap vanishing point in the ground-state. For 3/2-3/2-1-1 chain,the numerical results show two energy-gap vanishing points isolated by different phases in its ground-state. Our calculations indicate that all these ground state phases can be understood by means of valence-bond-solid picture, and the thermodynamic behavior at finite temperatures is continuous as a function of parameter α=J2/J1.
Caffarel, Michel; Scemama, Anthony; Ramírez-Solís, Alejandro
2014-01-01
We present a comparative study of the spatial distribution of the spin density (SD) of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wavefunction theory (WFT). A number of studies have shown that an accurate description of the electronic structure of the lowest-lying states of this molecule is particularly challenging due to the interplay between the strong dynamical correlation effects in the 3d shell of the copper atom and the delocalization of the 3d hole over the chlorine atoms. It is shown here that qualitatively different results for SD are obtained from these various quantum-chemical approaches. At the DFT level, the spin density distribution is directly related to the amount of Hartree-Fock exchange introduced in hybrid functionals. At the QMC level, Fixed-node Diffusion Monte Carlo (FN-DMC) results for SD are strongly dependent on the nodal structure of the trial wavefunction employed (here, Hartree-Fock or Kohn-Sham with a particula...
Institute of Scientific and Technical Information of China (English)
章杰
2011-01-01
高度关注化学物质是欧盟REACH法规的重点监控对象,必须经授权才能在欧盟市场销售和使用,申请授权时需提出其替代计划.文中针对欧洲化学品管理局提出的高度关注物质候选清单中的纺织助剂领域的22种新物质,阐述了国内外对它的替代研究和进展,有助于我国产品顺利地进入欧盟市场和整个国际市场.%Substances of very high concern are the key monitoring objects of European Union REACH Law,which must be authorized to sell and use in the EU market.And it is required to submit its alternative plan when applying for authorization. Aiming at the 22 new substances in the candidate list of textile auxiliaries field proposed by European Chemicals Agency, the substitution research and development in domestic and abroad was elaborated, which would be helpful for our products smoothly entering the EU market and the international market.
Resummed perturbative series of scalar quantum field theories in two-particle-irreducible formalism
Fejos, G
2011-01-01
In this thesis the two-particle-irreducible (2PI) formalism is investigated with several applications, particular emphasis on renormalizability. In the O(N) symmetric scalar quantum field theory formulated with auxiliary fields it is pointed out that, statements recently appeared in the literature which raised doubts on renormalizability, are wrong. Counterterms are constructed in details in the NLO of the large-N expansion. The renormalizability is demonstrated at the same level of the approximation also with eliminating the auxiliary field. In the one component \\phi^4 model (at T=0) a method using renormalization conditions is developed, which gives directly finite equations for the 1- and 2-point functions. This solves the problems of numerical precision of the counterterm formulated renormalization. In the two-loop 2PI approximation the equivalence of the new method and the procedure formulated with counterterms is shown, both analytically and numerically. For the counterterm method also a new algorithm i...
Quantum Monte Carlo Computations of the (Mg1-XFeX) SiO3 Perovskite to Post-perovskite Phase Boundary
Lin, Yangzheng; Cohen, R. E.; Floris, Andrea; Shulenburger, Luke; Driver, Kevin P.
We have computed total energies of FeSiO3 and MgSiO3[1 ] perovskite and post-perovskite using diffusion Monte Carlo with the qmcpack GPU code. In conjunction with DFT +U computations for intermediate compositions (Mg1-XFeX) SiO3 and phonons computed using density functional perturbation theory (DFPT) with the pwscf code, we have derived the chemical potentials of perovskite (Pv) and post-perovskite (PPv) (Mg1-XFeX) SiO3 and computed the binary phase diagram versus P, T, and X using a non-ideal solid solution model. The finite temperature effects were considered within quasi-harmonic approximation (QHA). Our results show that ferrous iron stabilizes PPv and lowers the Pv-PPv transition pressure, which is consistent with previous theoretical and some experimental studies. We will discuss the correlation between the Earth's D'' layer and the Pv to PPv phase boundary. Computations were performed on XSEDE machines, and on the Oak Ridge Leadership Computing Facility (OLCF) machine Titan under project CPH103geo of INCITE program E-mail: rcohen@carnegiescience.edu; This work is supported by NSF.
Boblest, S.; Meyer, D.; Wunner, G.
2014-11-01
We present a quantum Monte Carlo application for the computation of energy eigenvalues for atoms and ions in strong magnetic fields. The required guiding wave functions are obtained with the Hartree-Fock-Roothaan code described in the accompanying publication (Schimeczek and Wunner, 2014). Our method yields highly accurate results for the binding energies of symmetry subspace ground states and at the same time provides a means for quantifying the quality of the results obtained with the above-mentioned Hartree-Fock-Roothaan method. Catalogue identifier: AETV_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AETV_v1_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.: 72 284 No. of bytes in distributed program, including test data, etc.: 604 948 Distribution format: tar.gz Programming language: C++. Computer: Cluster of 1-˜500 HP Compaq dc5750. Operating system: Linux. Has the code been vectorized or parallelized?: Yes. Code includes MPI directives. RAM: 500 MB per node Classification: 2.1. External routines: Boost::Serialization, Boost::MPI, LAPACK BLAS Nature of problem: Quantitative modelings of features observed in the X-ray spectra of isolated neutron stars are hampered by the lack of sufficiently large and accurate databases for atoms and ions up to the last fusion product iron, at high magnetic field strengths. The predominant amount of line data in the literature has been calculated with Hartree-Fock methods, which are intrinsically restricted in precision. Our code is intended to provide a powerful tool for calculating very accurate energy values from, and thereby improving the quality of, existing Hartree-Fock results. Solution method: The Fixed-phase quantum Monte Carlo method is used in combination with guiding functions obtained in Hartree
Yet another Monte Carlo study of the Schwinger model
International Nuclear Information System (INIS)
Some methodological improvements are introduced in the quantum Monte Carlo simulation of the 1 + 1 dimensional quantum electrodynamics (the Schwinger model). Properties at finite temperatures are investigated, concentrating on the existence of the chirality transition and of the deconfinement transition. (author)
Controlling Quantum Information
Landahl, A J
2002-01-01
Quantum information science explores ways in which quantum physical laws can be harnessed to control the acquisition, transmission, protection, and processing of information. This field has seen explosive growth in the past several years from progress on both theoretical and experimental fronts. Essential to this endeavor are methods for controlling quantum information. In this thesis, I present three new approaches for controlling quantum information. First, I present a new protocol for continuously protecting unknown quantum states from noise. This protocol combines and expands ideas from the theories of quantum error correction and quantum feedback control. The result can outperform either approach by itself. I generalize this protocol to all known quantum stabilizer codes, and study its application to the three-qubit repetition code in detail via Monte Carlo simulations. Next, I present several new protocols for controlling quantum information that are fault-tolerant. These protocols require only local qu...
Monte Carlo simulations in theoretical physic; Simulations Monte Carlo en physique theorique
Energy Technology Data Exchange (ETDEWEB)
Billoire, A.
1991-12-31
After a presentation of the MONTE CARLO method principle, the method is applied, first to the critical exponents calculations in the three dimensions ISING model, and secondly to the discrete quantum chromodynamic with calculation times in function of computer power. 28 refs., 4 tabs.
Dunn, William L
2012-01-01
Exploring Monte Carlo Methods is a basic text that describes the numerical methods that have come to be known as "Monte Carlo." The book treats the subject generically through the first eight chapters and, thus, should be of use to anyone who wants to learn to use Monte Carlo. The next two chapters focus on applications in nuclear engineering, which are illustrative of uses in other fields. Five appendices are included, which provide useful information on probability distributions, general-purpose Monte Carlo codes for radiation transport, and other matters. The famous "Buffon's needle proble
Monte Carlo study of real time dynamics
Alexandru, Andrei; Bedaque, Paulo F; Vartak, Sohan; Warrington, Neill C
2016-01-01
Monte Carlo studies involving real time dynamics are severely restricted by the sign problem that emerges from highly oscillatory phase of the path integral. In this letter, we present a new method to compute real time quantities on the lattice using the Schwinger-Keldysh formalism via Monte Carlo simulations. The key idea is to deform the path integration domain to a complex manifold where the phase oscillations are mild and the sign problem is manageable. We use the previously introduced "contraction algorithm" to create a Markov chain on this alternative manifold. We substantiate our approach by analyzing the quantum mechanical anharmonic oscillator. Our results are in agreement with the exact ones obtained by diagonalization of the Hamiltonian. The method we introduce is generic and in principle applicable to quantum field theory albeit very slow. We discuss some possible improvements that should speed up the algorithm.
Thermal, quantum and simulated quantum annealing: analytical comparisons for simple models
Bapst, Victor; Semerjian, Guilhem
2015-01-01
We study various annealing dynamics, both classical and quantum, for simple mean-field models and explain how to describe their behavior in the thermodynamic limit in terms of differential equations. In particular we emphasize the differences between quantum annealing (i.e. evolution with Schr\\"odinger equation) and simulated quantum annealing (i.e. annealing of a Quantum Monte Carlo simulation).
Monte Carlo methods and applications in nuclear physics
International Nuclear Information System (INIS)
Monte Carlo methods for studying few- and many-body quantum systems are introduced, with special emphasis given to their applications in nuclear physics. Variational and Green's function Monte Carlo methods are presented in some detail. The status of calculations of light nuclei is reviewed, including discussions of the three-nucleon-interaction, charge and magnetic form factors, the coulomb sum rule, and studies of low-energy radiative transitions. 58 refs., 12 figs
Quantum phase transitions in constrained Bose systems
Bonnes, Lars
2011-01-01
This doctoral thesis studies low dimensional quantum systems that can be realized in recent cold atom experiments. From the viewpoint of quantum statistical mechanics, the main emphasis is on the detailed study of the different quantum and thermal phases and their transitions using numerical methods, such as quantum Monte Carlo and the Tensor Network Renormalization Group. The first part of this work deals with a lattice Boson model subject to strong three-body losses. In a quantum-Zeno li...
Exact Dynamics via Poisson Process: a unifying Monte Carlo paradigm
Gubernatis, James
2014-03-01
A common computational task is solving a set of ordinary differential equations (o.d.e.'s). A little known theorem says that the solution of any set of o.d.e.'s is exactly solved by the expectation value over a set of arbitary Poisson processes of a particular function of the elements of the matrix that defines the o.d.e.'s. The theorem thus provides a new starting point to develop real and imaginary-time continous-time solvers for quantum Monte Carlo algorithms, and several simple observations enable various quantum Monte Carlo techniques and variance reduction methods to transfer to a new context. I will state the theorem, note a transformation to a very simple computational scheme, and illustrate the use of some techniques from the directed-loop algorithm in context of the wavefunction Monte Carlo method that is used to solve the Lindblad master equation for the dynamics of open quantum systems. I will end by noting that as the theorem does not depend on the source of the o.d.e.'s coming from quantum mechanics, it also enables the transfer of continuous-time methods from quantum Monte Carlo to the simulation of various classical equations of motion heretofore only solved deterministically.
Monte Carlo Radiative Transfer
Whitney, Barbara A
2011-01-01
I outline methods for calculating the solution of Monte Carlo Radiative Transfer (MCRT) in scattering, absorption and emission processes of dust and gas, including polarization. I provide a bibliography of relevant papers on methods with astrophysical applications.
Monte Carlo transition probabilities
Lucy, L. B.
2001-01-01
Transition probabilities governing the interaction of energy packets and matter are derived that allow Monte Carlo NLTE transfer codes to be constructed without simplifying the treatment of line formation. These probabilities are such that the Monte Carlo calculation asymptotically recovers the local emissivity of a gas in statistical equilibrium. Numerical experiments with one-point statistical equilibrium problems for Fe II and Hydrogen confirm this asymptotic behaviour. In addition, the re...
Energy Technology Data Exchange (ETDEWEB)
Wollaber, Allan Benton [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
2016-06-16
This is a powerpoint which serves as lecture material for the Parallel Computing summer school. It goes over the fundamentals of Monte Carlo. Welcome to Los Alamos, the birthplace of “Monte Carlo” for computational physics. Stanislaw Ulam, John von Neumann, and Nicholas Metropolis are credited as the founders of modern Monte Carlo methods. The name “Monte Carlo” was chosen in reference to the Monte Carlo Casino in Monaco (purportedly a place where Ulam’s uncle went to gamble). The central idea (for us) – to use computer-generated “random” numbers to determine expected values or estimate equation solutions – has since spread to many fields. "The first thoughts and attempts I made to practice [the Monte Carlo Method] were suggested by a question which occurred to me in 1946 as I was convalescing from an illness and playing solitaires. The question was what are the chances that a Canfield solitaire laid out with 52 cards will come out successfully? After spending a lot of time trying to estimate them by pure combinatorial calculations, I wondered whether a more practical method than “abstract thinking” might not be to lay it out say one hundred times and simply observe and count the number of successful plays... Later [in 1946], I described the idea to John von Neumann, and we began to plan actual calculations." - Stanislaw Ulam.
One- and two-particle correlation functions in the dynamical quantum cluster approach
Energy Technology Data Exchange (ETDEWEB)
Hochkeppel, Stephan
2008-07-25
This thesis is dedicated to a theoretical study of the 1-band Hubbard model in the strong coupling limit. The investigation is based on the Dynamical Cluster Approximation (DCA) which systematically restores non-local corrections to the Dynamical Mean Field approximation (DMFA). The DCA is formulated in momentum space and is characterised by a patching of the Brillouin zone where momentum conservation is only recovered between two patches. The approximation works well if k-space correlation functions show a weak momentum dependence. In order to study the temperature and doping dependence of the spin- and charge excitation spectra, we explicitly extend the Dynamical Cluster Approximation to two-particle response functions. The full irreducible two-particle vertex with three momenta and frequencies is approximated by an effective vertex dependent on the momentum and frequency of the spin and/or charge excitations. The effective vertex is calculated by using the Quantum Monte Carlo method on the finite cluster whereas the analytical continuation of dynamical quantities is performed by a stochastic version of the maximum entropy method. A comparison with high temperature auxiliary field quantum Monte Carlo data serves as a benchmark for our approach to two-particle correlation functions. Our method can reproduce basic characteristics of the spin- and charge excitation spectrum. Near and beyond optimal doping, our results provide a consistent overall picture of the interplay between charge, spin and single-particle excitations: a collective spin mode emerges at optimal doping and sufficiently low temperatures in the spin response spectrum and exhibits the energy scale of the magnetic exchange interaction J. Simultaneously, the low energy single-particle excitations are characterised by a coherent quasiparticle with bandwidth J. The origin of the quasiparticle can be quite well understood in a picture of a more or less antiferromagnetic ordered background in which holes
Piilo, J.; Maniscalco, S.; Harkonen, K.; Suominen, K. -A.
2007-01-01
Open quantum systems that interact with structured reservoirs exhibit non-Markovian dynamics. We present a quantum jump method for treating the dynamics of such systems. This approach is a generalization of the standard Monte Carlo Wave Function (MCWF) method for Markovian dynamics. The MCWF method identifies decay rates with jump probabilities and fails for non-Markovian systems where the time-dependent rates become temporarily negative. Our non-Markovian quantum jump (NMQJ) approach circumv...
Monte Carlo Shell Model Mass Predictions
International Nuclear Information System (INIS)
The nuclear mass calculation is discussed in terms of large-scale shell model calculations. First, the development and limitations of the conventional shell model calculations are mentioned. In order to overcome the limitations, the Quantum Monte Carlo Diagonalization (QMCD) method has been proposed. The basic formulation and features of the QMCD method are presented as well as its application to the nuclear shell model, referred to as Monte Carlo Shell Model (MCSM). The MCSM provides us with a breakthrough in shell model calculations: the structure of low-lying states can be studied with realistic interactions for a nearly unlimited variety of nuclei. Thus, the MCSM can contribute significantly to the study of nuclear masses. An application to N∼20 unstable nuclei far from the β-stability line is mentioned
Hrivnacova, I; Berejnov, V V; Brun, R; Carminati, F; Fassò, A; Futo, E; Gheata, A; Caballero, I G; Morsch, Andreas
2003-01-01
The concept of Virtual Monte Carlo (VMC) has been developed by the ALICE Software Project to allow different Monte Carlo simulation programs to run without changing the user code, such as the geometry definition, the detector response simulation or input and output formats. Recently, the VMC classes have been integrated into the ROOT framework, and the other relevant packages have been separated from the AliRoot framework and can be used individually by any other HEP project. The general concept of the VMC and its set of base classes provided in ROOT will be presented. Existing implementations for Geant3, Geant4 and FLUKA and simple examples of usage will be described.
Quasi-Monte Carlo methods for lattice systems: a first look
Jansen, K; Nube, A; Griewank, A; Müller-Preussker, M
2013-01-01
We investigate the applicability of Quasi-Monte Carlo methods to Euclidean lattice systems for quantum mechanics in order to improve the asymptotic error behavior of observables for such theories. In most cases the error of an observable calculated by averaging over random observations generated from an ordinary Markov chain Monte Carlo simulation behaves like 1/Sqrt(N), where N is the number of observations. By means of Quasi-Monte Carlo methods it is possible to improve this behavior for certain problems up to 1/N. We adapted and applied this approach to simple systems like the quantum harmonic and anharmonic oscillator and verified an improved error scaling.
Quasi-Monte Carlo methods for lattice systems. A first look
International Nuclear Information System (INIS)
We investigate the applicability of Quasi-Monte Carlo methods to Euclidean lattice systems for quantum mechanics in order to improve the asymptotic error behavior of observables for such theories. In most cases the error of an observable calculated by averaging over random observations generated from an ordinary Markov chain Monte Carlo simulation behaves like N-1/2, where N is the number of observations. By means of Quasi-Monte Carlo methods it is possible to improve this behavior for certain problems up to N-1. We adapted and applied this approach to simple systems like the quantum harmonic and anharmonic oscillator and verified an improved error scaling.
Monte Carlo and nonlinearities
Dauchet, Jérémi; Blanco, Stéphane; Caliot, Cyril; Charon, Julien; Coustet, Christophe; Hafi, Mouna El; Eymet, Vincent; Farges, Olivier; Forest, Vincent; Fournier, Richard; Galtier, Mathieu; Gautrais, Jacques; Khuong, Anaïs; Pelissier, Lionel; Piaud, Benjamin; Roger, Maxime; Terrée, Guillaume; Weitz, Sebastian
2016-01-01
The Monte Carlo method is widely used to numerically predict systems behaviour. However, its powerful incremental design assumes a strong premise which has severely limited application so far: the estimation process must combine linearly over dimensions. Here we show that this premise can be alleviated by projecting nonlinearities on a polynomial basis and increasing the configuration-space dimension. Considering phytoplankton growth in light-limited environments, radiative transfer in planetary atmospheres, electromagnetic scattering by particles and concentrated-solar-power-plant productions, we prove the real world usability of this advance on four test-cases that were so far regarded as impracticable by Monte Carlo approaches. We also illustrate an outstanding feature of our method when applied to sharp problems with interacting particles: handling rare events is now straightforward. Overall, our extension preserves the features that made the method popular: addressing nonlinearities does not compromise o...
Auxiliary fields in the geometrical relativistic particle dynamics
Energy Technology Data Exchange (ETDEWEB)
Amador, A; Bagatella, N; Rojas, E [Departamento de Fisica, Facultad de Fisica e Inteligencia Artificial, Universidad Veracruzana, 91000 Xalapa, Veracruz (Mexico); Cordero, R [Departamento de Fisica, Escuela Superior de Fisica y Matematicas del I.P.N, Edificio 9, 07738 Mexico D.F (Mexico)], E-mail: aramador@gmail.com, E-mail: nbagatella@uv.mx, E-mail: cordero@esfm.ipn.mx, E-mail: efrojas@uv.mx
2008-03-21
We describe how to construct the dynamics of relativistic particles, following either timelike or null curves, by means of an auxiliary variables method instead of the standard theory of deformations for curves. There are interesting physical particle models governed by actions that involve higher order derivatives of the embedding functions of the worldline. We point out that the mechanical content of such models can be extracted wisely from a lower order action, which can be performed by implementing in the action a finite number of constraints that involve the geometrical relationship structures inherent to a curve and by using a covariant formalism. We emphasize our approach for null curves. For such systems, the natural time parameter is a pseudo-arclength whose properties resemble those of the standard proper time. We illustrate the formalism by applying it to some models for relativistic particles.
Energy Technology Data Exchange (ETDEWEB)
Wollaber, Allan Benton [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
2016-06-16
This is a powerpoint presentation which serves as lecture material for the Parallel Computing summer school. It goes over the fundamentals of the Monte Carlo calculation method. The material is presented according to the following outline: Introduction (background, a simple example: estimating π), Why does this even work? (The Law of Large Numbers, The Central Limit Theorem), How to sample (inverse transform sampling, rejection), and An example from particle transport.
Quantum Permanents and Quantum Hafnians
Jing, Naihuan; Jian ZHANG
2015-01-01
Analogous to the quantum general linear group, a quantum group is investigated on which the quantum determinant is shown to be equal to the quantum permanent. The quantum Hafnian is then computed by a closely related quantum permanent. Similarly the quantum Pfaffian is proved to be identical to the quantum Hafnian on the quantum algebra.
Monte Carlo simulations of phosphate polyhedron connectivity in glasses
Energy Technology Data Exchange (ETDEWEB)
ALAM,TODD M.
2000-01-01
Monte Carlo simulations of phosphate tetrahedron connectivity distributions in alkali and alkaline earth phosphate glasses are reported. By utilizing a discrete bond model, the distribution of next-nearest neighbor connectivities between phosphate polyhedron for random, alternating and clustering bonding scenarios was evaluated as a function of the relative bond energy difference. The simulated distributions are compared to experimentally observed connectivities reported for solid-state two-dimensional exchange and double-quantum NMR experiments of phosphate glasses. These Monte Carlo simulations demonstrate that the polyhedron connectivity is best described by a random distribution in lithium phosphate and calcium phosphate glasses.
Diffusion Monte Carlo: Exponentially inefficent for large systems?
Nemec, Norbert
2009-01-01
The computational cost of a Monte Carlo algorithm can only be meaningfully discussed when taking into account the magnitude of the resulting statistical error. Aiming for a fixed error per particle, we study the scaling behavior of the diffusion Monte Carlo method for large quantum systems. We identify the correlation within the population of walkers as the dominant scaling factor for large systems. While this factor is negligible for small and medium sized systems that are typically studied, it ultimately shows exponential scaling beyond system sizes that can be estimated straightforwardly for each specific system.
Theory of Quantum Annealing of an Ising Spin Glass
Santoro, Giuseppe E.; Martonak, Roman; Tosatti, Erio; Car, Roberto
2002-01-01
Probing the lowest energy configuration of a complex system by quantum annealing was recently found to be more effective than its classical, thermal counterpart. Comparing classical and quantum Monte Carlo annealing protocols on the random two-dimensional Ising model we confirm the superiority of quantum annealing relative to classical annealing. We also propose a theory of quantum annealing, based on a cascade of Landau-Zener tunneling events. For both classical and quantum annealing, the re...
2012-01-01
The 5th edition of the "Monts Jura Jazz Festival" will take place at the Esplanade du Lac in Divonne-les-Bains, France on September 21 and 22. This festival organized by the CERN Jazz Club and supported by the CERN Staff Association is becoming a major musical event in the Geneva region. International Jazz artists like Didier Lockwood and David Reinhardt are part of this year outstanding program. Full program and e-tickets are available on the festival website. Don't miss this great festival!
Jazz Club
2012-01-01
The 5th edition of the "Monts Jura Jazz Festival" that will take place on September 21st and 22nd 2012 at the Esplanade du Lac in Divonne-les-Bains. This festival is organized by the "CERN Jazz Club" with the support of the "CERN Staff Association". This festival is a major musical event in the French/Swiss area and proposes a world class program with jazz artists such as D.Lockwood and D.Reinhardt. More information on http://www.jurajazz.com.
Optimization of Monte Carlo simulations
Bryskhe, Henrik
2009-01-01
This thesis considers several different techniques for optimizing Monte Carlo simulations. The Monte Carlo system used is Penelope but most of the techniques are applicable to other systems. The two mayor techniques are the usage of the graphics card to do geometry calculations, and raytracing. Using graphics card provides a very efficient way to do fast ray and triangle intersections. Raytracing provides an approximation of Monte Carlo simulation but is much faster to perform. A program was ...
Quantum Erasure: Quantum Interference Revisited
Walborn, Stephen P.; Cunha, Marcelo O Terra; Pádua, Sebastião; Monken, Carlos H.
2005-01-01
Recent experiments in quantum optics have shed light on the foundations of quantum physics. Quantum erasers - modified quantum interference experiments - show that quantum entanglement is responsible for the complementarity principle.
Monte Carlo Simulation in Statistical Physics An Introduction
Binder, Kurt
2010-01-01
Monte Carlo Simulation in Statistical Physics deals with the computer simulation of many-body systems in condensed-matter physics and related fields of physics, chemistry and beyond, to traffic flows, stock market fluctuations, etc.). Using random numbers generated by a computer, probability distributions are calculated, allowing the estimation of the thermodynamic properties of various systems. This book describes the theoretical background to several variants of these Monte Carlo methods and gives a systematic presentation from which newcomers can learn to perform such simulations and to analyze their results. The fifth edition covers Classical as well as Quantum Monte Carlo methods. Furthermore a new chapter on the sampling of free-energy landscapes has been added. To help students in their work a special web server has been installed to host programs and discussion groups (http://wwwcp.tphys.uni-heidelberg.de). Prof. Binder was awarded the Berni J. Alder CECAM Award for Computational Physics 2001 as well ...
Monte Carlo Study of Real Time Dynamics on the Lattice
Alexandru, Andrei; Başar, Gökçe; Bedaque, Paulo F.; Vartak, Sohan; Warrington, Neill C.
2016-08-01
Monte Carlo studies involving real time dynamics are severely restricted by the sign problem that emerges from a highly oscillatory phase of the path integral. In this Letter, we present a new method to compute real time quantities on the lattice using the Schwinger-Keldysh formalism via Monte Carlo simulations. The key idea is to deform the path integration domain to a complex manifold where the phase oscillations are mild and the sign problem is manageable. We use the previously introduced "contraction algorithm" to create a Markov chain on this alternative manifold. We substantiate our approach by analyzing the quantum mechanical anharmonic oscillator. Our results are in agreement with the exact ones obtained by diagonalization of the Hamiltonian. The method we introduce is generic and, in principle, applicable to quantum field theory albeit very slow. We discuss some possible improvements that should speed up the algorithm.
Classical and quantum anisotropic Heisenberg antiferromagnets
Directory of Open Access Journals (Sweden)
W. Selke
2009-01-01
Full Text Available We study classical and quantum Heisenberg antiferromagnets with exchange anisotropy of XXZ-type and crystal field single-ion terms of quadratic and quartic form in a field. The magnets display a variety of phases, including the spin-flop (or, in the quantum case, spin-liquid and biconical (corresponding, in the quantum lattice gas description, to supersolid phases. Applying ground-state considerations, Monte Carlo and density matrix renormalization group methods, the impact of quantum effects and lattice dimension is analysed. Interesting critical and multicritical behaviour may occur at quantum and thermal phase transitions.
Collective excitations of nuclei in the Monte-Carlo shell model
International Nuclear Information System (INIS)
The formulation and recent applications of the Quantum Monte Carlo diagonalization (QMCD) method are reported. The QMCD has been proposed for solving the quantum many-body interacting systems, providing us with energy eigenvalues, transition matrix elements and wave functions. Its application to the nuclear shell model is referred to as the Monte Carlo Shell Model. By the Monte Carlo Shell Model calculations, the level structure of low-lying states can be studied with realistic interactions, providing a useful tool for nuclear spectroscopy. The Monte Carlo Shell Model has been applied to the study of a variety of nuclei, and can be characterized as the importance truncation scheme to the full diagonalization which is infeasible in many cases due to extremely large dimensions. Applications to the study of quadrupole collective states are discussed. (author)
International Nuclear Information System (INIS)
The course of ''Monte Carlo Techniques'' will try to give a general overview of how to build up a method based on a given theory, allowing you to compare the outcome of an experiment with that theory. Concepts related with the construction of the method, such as, random variables, distributions of random variables, generation of random variables, random-based numerical methods, will be introduced in this course. Examples of some of the current theories in High Energy Physics describing the e+e- annihilation processes (QED, Electro-Weak, QCD) will also be briefly introduced. A second step in the employment of this method is related to the detector. The interactions that a particle could have along its way, through the detector as well as the response of the different materials which compound the detector will be quoted in this course. An example of detector at LEP era, in which these techniques are being applied, will close the course. (orig.)
Energy Technology Data Exchange (ETDEWEB)
Marcus, Ryan C. [Los Alamos National Laboratory
2012-07-25
MCMini is a proof of concept that demonstrates the possibility for Monte Carlo neutron transport using OpenCL with a focus on performance. This implementation, written in C, shows that tracing particles and calculating reactions on a 3D mesh can be done in a highly scalable fashion. These results demonstrate a potential path forward for MCNP or other Monte Carlo codes.
Chen, Hsing-Ta; Reichman, David R
2016-01-01
In this second paper of a two part series, we present extensive benchmark results for two different inchworm Monte Carlo expansions for the spin-boson model. Our results are compared to previously developed numerically exact approaches for this problem. A detailed discussion of convergence and error propagation is presented. Our results and analysis allow for an understanding of the benefits and drawbacks of inchworm Monte Carlo compared to other approaches for exact real-time non-adiabatic quantum dynamics.
Monte Carlo methods for electromagnetics
Sadiku, Matthew NO
2009-01-01
Until now, novices had to painstakingly dig through the literature to discover how to use Monte Carlo techniques for solving electromagnetic problems. Written by one of the foremost researchers in the field, Monte Carlo Methods for Electromagnetics provides a solid understanding of these methods and their applications in electromagnetic computation. Including much of his own work, the author brings together essential information from several different publications.Using a simple, clear writing style, the author begins with a historical background and review of electromagnetic theory. After addressing probability and statistics, he introduces the finite difference method as well as the fixed and floating random walk Monte Carlo methods. The text then applies the Exodus method to Laplace's and Poisson's equations and presents Monte Carlo techniques for handing Neumann problems. It also deals with whole field computation using the Markov chain, applies Monte Carlo methods to time-varying diffusion problems, and ...
Controlling quantum information
Landahl, Andrew John
Quantum information science explores ways in which quantum physical laws can be harnessed to control the acquisition, transmission, protection, and processing of information. This field has seen explosive growth in the past several years from progress on both theoretical and experimental fronts. Essential to this endeavor are methods for controlling quantum information. In this thesis, I present three new approaches for controlling quantum information. First, I present a new protocol for continuously protecting unknown quantum states from noise. This protocol combines and expands ideas from the theories of quantum error correction and quantum feedback control. The result can outperform either approach by itself. I generalize this protocol to all known quantum stabilizer codes, and study its application to the three-qubit repetition code in detail via Monte Carlo simulations. Next, I present several new protocols for controlling quantum information that are fault-tolerant. These protocols require only local quantum processing due to the topological properties of the quantum error correcting codes upon which they are built. I show that each protocol's fault-dependence behavior exhibits an order-disorder phase transition when mapped onto an associated statistical-mechanical model. I review the critical error rates of these protocols found by numerical study of the associated models, and I present new analytic bounds for them using a self-avoiding random walk argument. Moreover, I discuss fault-tolerant procedures for encoding, error-correction, computing, and decoding quantum information using these protocols, and calculate the accuracy threshold of fault-tolerant quantum memory for protocols using them. I end by presenting a new class of quantum algorithms that solve combinatorial optimization problems solely by measurement. I compute the running times of these algorithms by establishing an explicit dynamical model for the measurement process. This model, the
Quantum correlation via quantum coherence
Yu, Chang-shui; Zhang, Yang; Zhao, Haiqing
2014-01-01
Quantum correlation includes quantum entanglement and quantum discord. Both entanglement and discord have a common necessary condition--------quantum coherence or quantum superposition. In this paper, we attempt to give an alternative understanding of how quantum correlation is related to quantum coherence. We divide the coherence of a quantum state into several classes and find the complete coincidence between geometric (symmetric and asymmetric) quantum discords and some particular classes ...
Transforming quantum operations: quantum supermaps
Chiribella, G.; D'Ariano, G. M.; Perinotti, P.
2008-01-01
We introduce the concept of quantum supermap, describing the most general transformation that maps an input quantum operation into an output quantum operation. Since quantum operations include as special cases quantum states, effects, and measurements, quantum supermaps describe all possible transformations between elementary quantum objects (quantum systems as well as quantum devices). After giving the axiomatic definition of supermap, we prove a realization theorem, which shows that any sup...
A first look at quasi-Monte Carlo for lattice field theory problems
Jansen, K; Nube, A; Griewank, A; Mueller-Preussker, M
2012-01-01
In this project we initiate an investigation of the applicability of Quasi-Monte Carlo methods to lattice field theories in order to improve the asymptotic error behavior of observables for such theories. In most cases the error of an observable calculated by averaging over random observations generated from an ordinary Monte Carlo simulation behaves like 1/sqrt(N), where N is the number of observations. By means of Quasi-Monte Carlo methods it is possible to improve this behavior for certain problems to up to 1/N. We adapted and applied this approach to simple systems like the quantum harmonic and anharmonic oscillator and verified an improved error scaling.
Parallelizing Monte Carlo with PMC
Energy Technology Data Exchange (ETDEWEB)
Rathkopf, J.A.; Jones, T.R.; Nessett, D.M.; Stanberry, L.C.
1994-11-01
PMC (Parallel Monte Carlo) is a system of generic interface routines that allows easy porting of Monte Carlo packages of large-scale physics simulation codes to Massively Parallel Processor (MPP) computers. By loading various versions of PMC, simulation code developers can configure their codes to run in several modes: serial, Monte Carlo runs on the same processor as the rest of the code; parallel, Monte Carlo runs in parallel across many processors of the MPP with the rest of the code running on other MPP processor(s); distributed, Monte Carlo runs in parallel across many processors of the MPP with the rest of the code running on a different machine. This multi-mode approach allows maintenance of a single simulation code source regardless of the target machine. PMC handles passing of messages between nodes on the MPP, passing of messages between a different machine and the MPP, distributing work between nodes, and providing independent, reproducible sequences of random numbers. Several production codes have been parallelized under the PMC system. Excellent parallel efficiency in both the distributed and parallel modes results if sufficient workload is available per processor. Experiences with a Monte Carlo photonics demonstration code and a Monte Carlo neutronics package are described.
Quantum Instantons and Quantum Chaos
Jirari, H.; Kröger, H.; Luo, X. Q.; Moriarty, K. J. M.; Rubin, S. G.
1999-01-01
Based on a closed form expression for the path integral of quantum transition amplitudes, we suggest rigorous definitions of both, quantum instantons and quantum chaos. As an example we compute the quantum instanton of the double well potential.
Quantum Computation and Quantum Information
Wang, Yazhen
2012-01-01
Quantum computation and quantum information are of great current interest in computer science, mathematics, physical sciences and engineering. They will likely lead to a new wave of technological innovations in communication, computation and cryptography. As the theory of quantum physics is fundamentally stochastic, randomness and uncertainty are deeply rooted in quantum computation, quantum simulation and quantum information. Consequently quantum algorithms are random in nature, and quantum ...
Path-integral Monte Carlo method for Rényi entanglement entropies.
Herdman, C M; Inglis, Stephen; Roy, P-N; Melko, R G; Del Maestro, A
2014-07-01
We introduce a quantum Monte Carlo algorithm to measure the Rényi entanglement entropies in systems of interacting bosons in the continuum. This approach is based on a path-integral ground state method that can be applied to interacting itinerant bosons in any spatial dimension with direct relevance to experimental systems of quantum fluids. We demonstrate how it may be used to compute spatial mode entanglement, particle partitioned entanglement, and the entanglement of particles, providing insights into quantum correlations generated by fluctuations, indistinguishability, and interactions. We present proof-of-principle calculations and benchmark against an exactly soluble model of interacting bosons in one spatial dimension. As this algorithm retains the fundamental polynomial scaling of quantum Monte Carlo when applied to sign-problem-free models, future applications should allow for the study of entanglement entropy in large-scale many-body systems of interacting bosons.
Path integral Monte Carlo and the electron gas
Brown, Ethan W.
Path integral Monte Carlo is a proven method for accurately simulating quantum mechanical systems at finite-temperature. By stochastically sampling Feynman's path integral representation of the quantum many-body density matrix, path integral Monte Carlo includes non-perturbative effects like thermal fluctuations and particle correlations in a natural way. Over the past 30 years, path integral Monte Carlo has been successfully employed to study the low density electron gas, high-pressure hydrogen, and superfluid helium. For systems where the role of Fermi statistics is important, however, traditional path integral Monte Carlo simulations have an exponentially decreasing efficiency with decreased temperature and increased system size. In this thesis, we work towards improving this efficiency, both through approximate and exact methods, as specifically applied to the homogeneous electron gas. We begin with a brief overview of the current state of atomic simulations at finite-temperature before we delve into a pedagogical review of the path integral Monte Carlo method. We then spend some time discussing the one major issue preventing exact simulation of Fermi systems, the sign problem. Afterwards, we introduce a way to circumvent the sign problem in PIMC simulations through a fixed-node constraint. We then apply this method to the homogeneous electron gas at a large swatch of densities and temperatures in order to map out the warm-dense matter regime. The electron gas can be a representative model for a host of real systems, from simple medals to stellar interiors. However, its most common use is as input into density functional theory. To this end, we aim to build an accurate representation of the electron gas from the ground state to the classical limit and examine its use in finite-temperature density functional formulations. The latter half of this thesis focuses on possible routes beyond the fixed-node approximation. As a first step, we utilize the variational
Georgescu, I. M.; Ashhab, S.; Nori, Franco
2013-01-01
Simulating quantum mechanics is known to be a difficult computational problem, especially when dealing with large systems. However, this difficulty may be overcome by using some controllable quantum system to study another less controllable or accessible quantum system, i.e., quantum simulation. Quantum simulation promises to have applications in the study of many problems in, e.g., condensed-matter physics, high-energy physics, atomic physics, quantum chemistry and cosmology. Quantum simulat...
Mosca, Michele
2009-01-01
One of the earliest cryptographic applications of quantum information was to create quantum digital cash that could not be counterfeited. In this paper, we describe a new type of quantum money: quantum coins, where all coins of the same denomination are represented by identical quantum states. We state desirable security properties such as anonymity and unforgeability and propose two candidate quantum coin schemes: one using black box operations, and another using blind quantum computation.
Observations on variational and projector Monte Carlo methods
Energy Technology Data Exchange (ETDEWEB)
Umrigar, C. J., E-mail: CyrusUmrigar@cornell.edu [Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, New York 14853 (United States)
2015-10-28
Variational Monte Carlo and various projector Monte Carlo (PMC) methods are presented in a unified manner. Similarities and differences between the methods and choices made in designing the methods are discussed. Both methods where the Monte Carlo walk is performed in a discrete space and methods where it is performed in a continuous space are considered. It is pointed out that the usual prescription for importance sampling may not be advantageous depending on the particular quantum Monte Carlo method used and the observables of interest, so alternate prescriptions are presented. The nature of the sign problem is discussed for various versions of PMC methods. A prescription for an exact PMC method in real space, i.e., a method that does not make a fixed-node or similar approximation and does not have a finite basis error, is presented. This method is likely to be practical for systems with a small number of electrons. Approximate PMC methods that are applicable to larger systems and go beyond the fixed-node approximation are also discussed.
Monte Carlo: in the beginning and some great expectations
International Nuclear Information System (INIS)
The central theme will be on the historical setting and origins of the Monte Carlo Method. The scene was post-war Los Alamos Scientific Laboratory. There was an inevitability about the Monte Carlo Event: the ENIAC had recently enjoyed its meteoric rise (on a classified Los Alamos problem); Stan Ulam had returned to Los Alamos; John von Neumann was a frequent visitor. Techniques, algorithms, and applications developed rapidly at Los Alamos. Soon, the fascination of the Method reached wider horizons. The first paper was submitted for publication in the spring of 1949. In the summer of 1949, the first open conference was held at the University of California at Los Angeles. Of some interst perhaps is an account of Fermi's earlier, independent application in neutron moderation studies while at the University of Rome. The quantum leap expected with the advent of massively parallel processors will provide stimuli for very ambitious applications of the Monte Carlo Method in disciplines ranging from field theories to cosmology, including more realistic models in the neurosciences. A structure of multi-instruction sets for parallel processing is ideally suited for the Monte Carlo approach. One may even hope for a modest hardening of the soft sciences
Monte Carlo: in the beginning and some great expectations
Energy Technology Data Exchange (ETDEWEB)
Metropolis, N.
1985-01-01
The central theme will be on the historical setting and origins of the Monte Carlo Method. The scene was post-war Los Alamos Scientific Laboratory. There was an inevitability about the Monte Carlo Event: the ENIAC had recently enjoyed its meteoric rise (on a classified Los Alamos problem); Stan Ulam had returned to Los Alamos; John von Neumann was a frequent visitor. Techniques, algorithms, and applications developed rapidly at Los Alamos. Soon, the fascination of the Method reached wider horizons. The first paper was submitted for publication in the spring of 1949. In the summer of 1949, the first open conference was held at the University of California at Los Angeles. Of some interst perhaps is an account of Fermi's earlier, independent application in neutron moderation studies while at the University of Rome. The quantum leap expected with the advent of massively parallel processors will provide stimuli for very ambitious applications of the Monte Carlo Method in disciplines ranging from field theories to cosmology, including more realistic models in the neurosciences. A structure of multi-instruction sets for parallel processing is ideally suited for the Monte Carlo approach. One may even hope for a modest hardening of the soft sciences.
Le Gouët, Jean-Louis; Moiseev, Sergey
2012-06-01
Interaction of quantum radiation with multi-particle ensembles has sparked off intense research efforts during the past decade. Emblematic of this field is the quantum memory scheme, where a quantum state of light is mapped onto an ensemble of atoms and then recovered in its original shape. While opening new access to the basics of light-atom interaction, quantum memory also appears as a key element for information processing applications, such as linear optics quantum computation and long-distance quantum communication via quantum repeaters. Not surprisingly, it is far from trivial to practically recover a stored quantum state of light and, although impressive progress has already been accomplished, researchers are still struggling to reach this ambitious objective. This special issue provides an account of the state-of-the-art in a fast-moving research area that makes physicists, engineers and chemists work together at the forefront of their discipline, involving quantum fields and atoms in different media, magnetic resonance techniques and material science. Various strategies have been considered to store and retrieve quantum light. The explored designs belong to three main—while still overlapping—classes. In architectures derived from photon echo, information is mapped over the spectral components of inhomogeneously broadened absorption bands, such as those encountered in rare earth ion doped crystals and atomic gases in external gradient magnetic field. Protocols based on electromagnetic induced transparency also rely on resonant excitation and are ideally suited to the homogeneous absorption lines offered by laser cooled atomic clouds or ion Coulomb crystals. Finally off-resonance approaches are illustrated by Faraday and Raman processes. Coupling with an optical cavity may enhance the storage process, even for negligibly small atom number. Multiple scattering is also proposed as a way to enlarge the quantum interaction distance of light with matter. The
Estimation of beryllium ground state energy by Monte Carlo simulation
Energy Technology Data Exchange (ETDEWEB)
Kabir, K. M. Ariful [Department of Physical Sciences, School of Engineering and Computer Science, Independent University, Bangladesh (IUB) Dhaka (Bangladesh); Halder, Amal [Department of Mathematics, University of Dhaka Dhaka (Bangladesh)
2015-05-15
Quantum Monte Carlo method represent a powerful and broadly applicable computational tool for finding very accurate solution of the stationary Schrödinger equation for atoms, molecules, solids and a variety of model systems. Using variational Monte Carlo method we have calculated the ground state energy of the Beryllium atom. Our calculation are based on using a modified four parameters trial wave function which leads to good result comparing with the few parameters trial wave functions presented before. Based on random Numbers we can generate a large sample of electron locations to estimate the ground state energy of Beryllium. Our calculation gives good estimation for the ground state energy of the Beryllium atom comparing with the corresponding exact data.
Fixed-Node Diffusion Monte Carlo of Lithium Systems
Rasch, Kevin
2015-01-01
We study lithium systems over a range of number of atoms, e.g., atomic anion, dimer, metallic cluster, and body-centered cubic crystal by the diffusion Monte Carlo method. The calculations include both core and valence electrons in order to avoid any possible impact by pseudo potentials. The focus of the study is the fixed-node errors, and for that purpose we test several orbital sets in order to provide the most accurate nodal hyper surfaces. We compare our results to other high accuracy calculations wherever available and to experimental results so as to quantify the the fixed-node errors. The results for these Li systems show that fixed-node quantum Monte Carlo achieves remarkably high accuracy total energies and recovers 97-99 % of the correlation energy.
Nuclear pairing within a configuration-space Monte Carlo approach
Lingle, Mark; Volya, Alexander
2015-06-01
Pairing correlations in nuclei play a decisive role in determining nuclear drip lines, binding energies, and many collective properties. In this work a new configuration-space Monte Carlo (CSMC) method for treating nuclear pairing correlations is developed, implemented, and demonstrated. In CSMC the Hamiltonian matrix is stochastically generated in Krylov subspace, resulting in the Monte Carlo version of Lanczos-like diagonalization. The advantages of this approach over other techniques are discussed; the absence of the fermionic sign problem, probabilistic interpretation of quantum-mechanical amplitudes, and ability to handle truly large-scale problems with defined precision and error control are noteworthy merits of CSMC. The features of our CSMC approach are shown using models and realistic examples. Special attention is given to difficult limits: situations with nonconstant pairing strengths, cases with nearly degenerate excited states, limits when pairing correlations in finite systems are weak, and problems when the relevant configuration space is large.
Quasi-Monte Carlo methods for lattice systems. A first look
Energy Technology Data Exchange (ETDEWEB)
Jansen, K. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Cyprus Univ., Nicosia (Cyprus). Dept. of Physics; Leovey, H.; Griewank, A. [Humboldt-Universitaet, Berlin (Germany). Inst. fuer Mathematik; Nube, A. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Humboldt-Universitaet, Berlin (Germany). Inst. fuer Physik; Mueller-Preussker, M. [Humboldt-Universitaet, Berlin (Germany). Inst. fuer Physik
2013-02-15
We investigate the applicability of Quasi-Monte Carlo methods to Euclidean lattice systems for quantum mechanics in order to improve the asymptotic error behavior of observables for such theories. In most cases the error of an observable calculated by averaging over random observations generated from an ordinary Markov chain Monte Carlo simulation behaves like N{sup -1/2}, where N is the number of observations. By means of Quasi-Monte Carlo methods it is possible to improve this behavior for certain problems up to N{sup -1}. We adapted and applied this approach to simple systems like the quantum harmonic and anharmonic oscillator and verified an improved error scaling.
Steane, A M
1998-01-01
The subject of quantum computing brings together ideas from classical information theory, computer science, and quantum physics. This review aims to summarise not just quantum computing, but the whole subject of quantum information theory. It turns out that information theory and quantum mechanics fit together very well. In order to explain their relationship, the review begins with an introduction to classical information theory and computer science, including Shannon's theorem, error correcting codes, Turing machines and computational complexity. The principles of quantum mechanics are then outlined, and the EPR experiment described. The EPR-Bell correlations, and quantum entanglement in general, form the essential new ingredient which distinguishes quantum from classical information theory, and, arguably, quantum from classical physics. Basic quantum information ideas are described, including key distribution, teleportation, data compression, quantum error correction, the universal quantum computer and qua...
Chang, Mou-Hsiung
2015-01-01
The classical probability theory initiated by Kolmogorov and its quantum counterpart, pioneered by von Neumann, were created at about the same time in the 1930s, but development of the quantum theory has trailed far behind. Although highly appealing, the quantum theory has a steep learning curve, requiring tools from both probability and analysis and a facility for combining the two viewpoints. This book is a systematic, self-contained account of the core of quantum probability and quantum stochastic processes for graduate students and researchers. The only assumed background is knowledge of the basic theory of Hilbert spaces, bounded linear operators, and classical Markov processes. From there, the book introduces additional tools from analysis, and then builds the quantum probability framework needed to support applications to quantum control and quantum information and communication. These include quantum noise, quantum stochastic calculus, stochastic quantum differential equations, quantum Markov semigrou...
Khrennikov, Andrei
2014-01-01
The present wave of interest in quantum foundations is caused by the tremendous development of quantum information science and its applications to quantum computing and quantum communication. It has become clear that some of the difficulties encountered in realizations of quantum information processing have roots at the very fundamental level. To solve such problems, quantum theory has to be reconsidered. This book is devoted to the analysis of the probabilistic structure of quantum theory, probing the limits of classical probabilistic representation of quantum phenomena.
Proton Upset Monte Carlo Simulation
O'Neill, Patrick M.; Kouba, Coy K.; Foster, Charles C.
2009-01-01
The Proton Upset Monte Carlo Simulation (PROPSET) program calculates the frequency of on-orbit upsets in computer chips (for given orbits such as Low Earth Orbit, Lunar Orbit, and the like) from proton bombardment based on the results of heavy ion testing alone. The software simulates the bombardment of modern microelectronic components (computer chips) with high-energy (.200 MeV) protons. The nuclear interaction of the proton with the silicon of the chip is modeled and nuclear fragments from this interaction are tracked using Monte Carlo techniques to produce statistically accurate predictions.
Quantum kink and its excitations
Rajantie, Arttu
2009-01-01
We show how detailed properties of a kink in quantum field theory can be extracted from field correlation functions. This makes it possible to study quantum kinks in a fully non-perturbative way using Monte Carlo simulations. We demonstrate this by calculating the kink mass as well as the spectrum and approximate wave functions of its excitations. This way of measuring the kink mass has clear advantages over the existing approaches based on creation and annihilation operators or the kink free energy. Our methods are straightforward to generalise to more realistic theories and other defect types.
Nonlinear Dynamics In Quantum Physics -- Quantum Chaos and Quantum Instantons
Kröger, H.
2003-01-01
We discuss the recently proposed quantum action - its interpretation, its motivation, its mathematical properties and its use in physics: quantum mechanical tunneling, quantum instantons and quantum chaos.
Mineralogy of Libya Montes, Mars
Perry, K. A.; Bishop, J. L.; McKeown, N. K.
2009-12-01
Observations by CRISM (Compact Reconnaissance Imaging Spectrometer for Mars) have revealed a range of minerals in Libya Montes including olivine, pyroxene, and phyllosilicate [1]. Here we extend our spectral analyses of CRISM images in Libya Montes to identify carbonates. We have also performed detailed characterization of the spectral signature of the phyllosilicate- and carbonate-bearing outcrops in order to constrain the types of phyllosilicates and carbonates present. Phyllosilicate-bearing rocks in Libya Montes have spectral bands at 1.42, 2.30 and 2.39 µm, consistent with Fe- and Mg- bearing smectites. The mixture of Fe and Mg in Libya Montes may be within the clay mineral structure or within the CRISM pixel. Because the pixels have 18 meter/pixel spatial resolution, it is possible that the bands observed are due to the mixing of nontronite and saponite rather than a smectite with both Fe and Mg. Carbonates found in Libya Montes are similar to those found in Nili Fossae [2]. The carbonates have bands centered at 2.30 and 2.52 µm. Libya Montes carbonates most closely resemble the Mg-carbonate, magnesite. Olivine spectra are seen throughout Libya Montes, characterized by a positive slope from 1.2-1.8 µm. Large outcrops of olivine are relatively rare on Mars [3]. This implies that fresh bedrock has been recently exposed because olivine weathers readily compared to pyroxene and feldspar. Pyroxene in Libya Montes resembles an Fe-bearing orthopyroxene with a broad band centered at 1.82 µm. The lowermost unit identified in Libya Montes is a clay-bearing unit. Overlying this is a carbonate-bearing unit with a clear unit division visible in at least one CRISM image. An olivine-bearing unit unconformably overlies these two units and may represent a drape related to the Isidis impact, as suggested for Nili Fossae [2]. However, it appears that the carbonate in Libya Montes is an integral portion of the rock underlying the olivine-bearing unit rather than an
Monte Carlo simulation of a prototype photodetector used in radiotherapy
Kausch, C; Albers, D; Schmidt, R; Schreiber, B
2000-01-01
The imaging performance of prototype electronic portal imaging devices (EPID) has been investigated. Monte Carlo simulations have been applied to calculate the modulation transfer function (MTF( f )), the noise power spectrum (NPS( f )) and the detective quantum efficiency (DQE( f )) for different new type of EPIDs, which consist of a detector combination of metal or polyethylene (PE), a phosphor layer of Gd sub 2 O sub 2 S and a flat array of photodiodes. The simulated results agree well with measurements. Based on simulated results, possible optimization of these devices is discussed.
Communication: Water on hexagonal boron nitride from diffusion Monte Carlo
Energy Technology Data Exchange (ETDEWEB)
Al-Hamdani, Yasmine S.; Ma, Ming; Michaelides, Angelos, E-mail: angelos.michaelides@ucl.ac.uk [Thomas Young Centre and London Centre for Nanotechnology, 17–19 Gordon Street, London WC1H 0AH (United Kingdom); Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ (United Kingdom); Alfè, Dario [Thomas Young Centre and London Centre for Nanotechnology, 17–19 Gordon Street, London WC1H 0AH (United Kingdom); Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT (United Kingdom); Lilienfeld, O. Anatole von [Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials, Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel (Switzerland); Argonne Leadership Computing Facility, Argonne National Laboratories, 9700 S. Cass Avenue Argonne, Lemont, Illinois 60439 (United States)
2015-05-14
Despite a recent flurry of experimental and simulation studies, an accurate estimate of the interaction strength of water molecules with hexagonal boron nitride is lacking. Here, we report quantum Monte Carlo results for the adsorption of a water monomer on a periodic hexagonal boron nitride sheet, which yield a water monomer interaction energy of −84 ± 5 meV. We use the results to evaluate the performance of several widely used density functional theory (DFT) exchange correlation functionals and find that they all deviate substantially. Differences in interaction energies between different adsorption sites are however better reproduced by DFT.
Quantum Optics with Quantum Gases
Mekhov, Igor B.; Ritsch, Helmut
2009-01-01
Quantum optics with quantum gases represents a new field, where the quantum nature of both light and ultracold matter plays equally important role. Only very recently this ultimate quantum limit of light-matter interaction became feasible experimentally. In traditional quantum optics, the cold atoms are considered classically, whereas, in quantum atom optics, the light is used as an essentially classical axillary tool. On the one hand, the quantization of optical trapping potentials can signi...
Simulation and understanding of quantum crystals
Cazorla, Claudio
2016-01-01
Quantum crystals abound in the whole range of solid-state species. Below a certain threshold temperature the physical behavior of rare gases (4He and Ne), molecular solids (H2 and CH4), and some ionic (LiH), covalent (graphite), and metallic (Li) crystals can be only explained in terms of quantum nuclear effects (QNE). A detailed comprehension of the nature of quantum solids is critical for achieving progress in a number of fundamental and applied scientific fields like, for instance, planetary sciences, hydrogen storage, nuclear energy, quantum computing, and nanoelectronics. This review describes the current physical understanding of quantum crystals and the wide variety of simulation techniques that are used to investigate them. Relevant aspects in these materials such as phase transformations, energy and structural properties, elasticity, and the effects of crystalline defects and dimensionality, are discussed thoroughly. An introduction to quantum Monte Carlo techniques, which in the present context are ...
Synchronous Parallel Kinetic Monte Carlo
Energy Technology Data Exchange (ETDEWEB)
Mart?nez, E; Marian, J; Kalos, M H
2006-12-14
A novel parallel kinetic Monte Carlo (kMC) algorithm formulated on the basis of perfect time synchronicity is presented. The algorithm provides an exact generalization of any standard serial kMC model and is trivially implemented in parallel architectures. We demonstrate the mathematical validity and parallel performance of the method by solving several well-understood problems in diffusion.
Monte Carlo Particle Lists: MCPL
Kittelmann, Thomas; Knudsen, Erik B; Willendrup, Peter; Cai, Xiao Xiao; Kanaki, Kalliopi
2016-01-01
A binary format with lists of particle state information, for interchanging particles between various Monte Carlo simulation applications, is presented. Portable C code for file manipulation is made available to the scientific community, along with converters and plugins for several popular simulation packages.
Black hole spectroscopy from Loop Quantum Gravity models
Barrau, A.; Cao, Xiangyu; Noui, Karim; Perez, Alejandro
2015-01-01
Using Monte Carlo simulations, we compute the integrated emission spectra of black holes in the framework of Loop Quantum Gravity (LQG). The black hole emission rates are governed by the entropy whose value, in recent holographic loop quantum gravity models, was shown to agree at leading order with the Bekenstein-Hawking entropy. Quantum corrections depend on the Barbero-Immirzi parameter $\\gamma$. Starting with black holes of initial horizon area $A \\sim 10^2$ in Planck units, we present the...
Quantum Chaos and Quantum Computers
Shepelyansky, D L
2001-01-01
The standard generic quantum computer model is studied analytically and numerically and the border for emergence of quantum chaos, induced by imperfections and residual inter-qubit couplings, is determined. This phenomenon appears in an isolated quantum computer without any external decoherence. The onset of quantum chaos leads to quantum computer hardware melting, strong quantum entropy growth and destruction of computer operability. The time scales for development of quantum chaos and ergodicity are determined. In spite the fact that this phenomenon is rather dangerous for quantum computing it is shown that the quantum chaos border for inter-qubit coupling is exponentially larger than the energy level spacing between quantum computer eigenstates and drops only linearly with the number of qubits n. As a result the ideal multi-qubit structure of the computer remains rather robust against imperfections. This opens a broad parameter region for a possible realization of quantum computer. The obtained results are...
International Nuclear Information System (INIS)
The following topics are dealt with: Artificial atoms and molecules, tailored from solids, fractional flux quanta, molecular magnets, controlled interaction in quantum gases, the theory of quantum correlations in mott matter, cold gases, and mesoscopic systems, Bose-Einstein condensates on the chip, on the route to the quantum computer, a quantum computer in diamond. (HSI)
Lanzagorta, Marco
2011-01-01
This book offers a concise review of quantum radar theory. Our approach is pedagogical, making emphasis on the physics behind the operation of a hypothetical quantum radar. We concentrate our discussion on the two major models proposed to date: interferometric quantum radar and quantum illumination. In addition, this book offers some new results, including an analytical study of quantum interferometry in the X-band radar region with a variety of atmospheric conditions, a derivation of a quantum radar equation, and a discussion of quantum radar jamming.This book assumes the reader is familiar w
Boninsegni, M; Svistunov, B V
2006-01-01
A detailed description is provided of a new Worm Algorithm, enabling the accurate computation of thermodynamic properties of quantum many-body systems in continuous space, at finite temperature. The algorithm is formulated within the general Path Integral Monte Carlo (PIMC) scheme, but also allows one to perform quantum simulations in the grand canonical ensemble, as well as to compute off-diagonal imaginary-time correlation functions, such as the Matsubara Green function, simultaneously with diagonal observables. Another important innovation consists of the expansion of the attractive part of the pairwise potential energy into elementary (diagrammatic) contributions, which are then statistically sampled. This affords a complete microscopic account of the long-range part of the potential energy, while keeping the computational complexity of all updates independent of the size of the simulated system. The computational scheme allows for efficient calculations of the superfluid fraction and off-diagonal correla...
Ruiz, Alfonso de la Fuente
2014-01-01
Brief description on the state of the art of some local optimization methods: Quantum annealing Quantum annealing (also known as alloy, crystallization or tempering) is analogous to simulated annealing but in substitution of thermal activation by quantum tunneling. The class of algorithmic methods for quantum annealing (dubbed: 'QA'), sometimes referred by the italian school as Quantum Stochastic Optimization ('QSO'), is a promising metaheuristic tool for solving local search problems in mult...
Haas, Fernando
2005-01-01
The quantum hydrodynamic model for charged particle systems is extended to the cases of non zero magnetic fields. In this way, quantum corrections to magnetohydrodynamics are obtained starting from the quantum hydrodynamical model with magnetic fields. The quantum magnetohydrodynamics model is analyzed in the infinite conductivity limit. The conditions for equilibrium in ideal quantum magnetohydrodynamics are established. Translationally invariant exact equilibrium solutions are obtained in t...
International Nuclear Information System (INIS)
Quantum ontologies are conceptions of the constitution of the universe that are compatible with quantum theory. The ontological orientation is contrasted to the pragmatic orientation of science, and reasons are given for considering quantum ontologies both within science, and in broader contexts. The principal quantum ontologies are described and evaluated. Invited paper at conference: Bell's Theorem, Quantum Theory, and Conceptions of the Universe, George Mason University, October 20-21, 1988. 16 refs
Monte Carlo Simulation of stacked Quantum Dot Arrays
Kunert, Roland
2006-01-01
Die wissenschaftliche Untersuchung von Nanostrukturen gewann in den letzten Jahrzehnten in vielen Fachgebieten an immenser Bedeutung. Im Bereich der Festkörperphysik erwiesen sich insbesondere sogenannte Quantenpunkte, hergestellt aus halbleitenden Heterostrukturen, als Forschungsobjekte von herausragender Wichtigkeit. Die Eigenschaften von Quantenpunkten bieten ein breites Spektrum potenzieller Anwendungen und führten bereits jetzt zu neuen opto-elektronischen Bauteilen. Die mit diesem Theme...
Quantum correlations; quantum probability approach
Majewski, W A
2014-01-01
This survey gives a comprehensive account of quantum correlations understood as a phenomenon stemming from the rules of quantization. Centered on quantum probability it describes the physical concepts related to correlations (both classical and quantum), mathematical structures, and their consequences. These include the canonical form of classical correlation functionals, general definitions of separable (entangled) states, definition and analysis of quantumness of correlations, description o...
Quantum CPU and Quantum Simulating
Wang, An Min
1999-01-01
Making use of an universal quantum network or QCPU proposed by me [6], some special quantum networks for simulating some quantum systems are given out. Specially, it is obtained that the quantum network for the time evolution operator which can simulate, in general, Schr\\"odinger equation.
Quantum CPU and Quantum Algorithm
Wang, An Min
1999-01-01
Making use of an universal quantum network -- QCPU proposed by me\\upcite{My1}, it is obtained that the whole quantum network which can implement some the known quantum algorithms including Deutsch algorithm, quantum Fourier transformation, Shor's algorithm and Grover's algorithm.
Quantum Computer Games: Quantum Minesweeper
Gordon, Michal; Gordon, Goren
2010-01-01
The computer game of quantum minesweeper is introduced as a quantum extension of the well-known classical minesweeper. Its main objective is to teach the unique concepts of quantum mechanics in a fun way. Quantum minesweeper demonstrates the effects of superposition, entanglement and their non-local characteristics. While in the classical…
Quantum teleportation and quantum information
International Nuclear Information System (INIS)
The scheme of quantum teleportation is described in a mathematically rigorous way, including analysis of the role and importance of quantum entanglement. The experiments with quantum teleportation performed in Innsbruck and in Rome are described in detail, and some differences between the two approaches are discussed. The elements of quantum information theory are introduced and compared with Shannon's classical information theory. The phenomenon of quantum teleportation is placed into a wider context of the developing quantum information theory, which enables quantum teleportation to be described by using the particle physics language. (Z.J.)
Implementing a Quantum Algorithm with Exchange-Coupled Quantum Dots: a Feasibility study
Myrgren, E S
2003-01-01
We present Monte Carlo wavefunction simulations for quantum computations employing an exchange-coupled array of quantum dots. Employing a combination of experimentally and theoretically available parameters, we find that gate fidelities greater than 98 % may be obtained with current experimental and technological capabilities. Application to an encoded 3 qubit (nine physical qubits) Deutsch-Josza computation indicates that the algorithmic fidelity is more a question of the total time to implement the gates than of the physical complexity of those gates.
Kinematics of multigrid Monte Carlo
International Nuclear Information System (INIS)
We study the kinematics of multigrid Monte Carlo algorithms by means of acceptance rates for nonlocal Metropolis update proposals. An approximation formula for acceptance rates is derived. We present a comparison of different coarse-to-fine interpolation schemes in free field theory, where the formula is exact. The predictions of the approximation formula for several interacting models are well confirmed by Monte Carlo simulations. The following rule is found: For a critical model with fundametal Hamiltonian Η(φ), absence of critical slowing down can only be expected if the expansion of (Η(φ+ψ)) in terms of the shift ψ contains no relevant (mass) term. We also introduce a multigrid update procedure for nonabelian lattice gauge theory and study the acceptance rates for gauge group SU(2) in four dimensions. (orig.)
Pfeiffer, P.; Egusquiza, I. L.; Di Ventra, M.; Sanz, M.; Solano, E.
2016-01-01
Technology based on memristors, resistors with memory whose resistance depends on the history of the crossing charges, has lately enhanced the classical paradigm of computation with neuromorphic architectures. However, in contrast to the known quantized models of passive circuit elements, such as inductors, capacitors or resistors, the design and realization of a quantum memristor is still missing. Here, we introduce the concept of a quantum memristor as a quantum dissipative device, whose decoherence mechanism is controlled by a continuous-measurement feedback scheme, which accounts for the memory. Indeed, we provide numerical simulations showing that memory effects actually persist in the quantum regime. Our quantization method, specifically designed for superconducting circuits, may be extended to other quantum platforms, allowing for memristor-type constructions in different quantum technologies. The proposed quantum memristor is then a building block for neuromorphic quantum computation and quantum simulations of non-Markovian systems. PMID:27381511
Pfeiffer, P; Egusquiza, I L; Di Ventra, M; Sanz, M; Solano, E
2016-01-01
Technology based on memristors, resistors with memory whose resistance depends on the history of the crossing charges, has lately enhanced the classical paradigm of computation with neuromorphic architectures. However, in contrast to the known quantized models of passive circuit elements, such as inductors, capacitors or resistors, the design and realization of a quantum memristor is still missing. Here, we introduce the concept of a quantum memristor as a quantum dissipative device, whose decoherence mechanism is controlled by a continuous-measurement feedback scheme, which accounts for the memory. Indeed, we provide numerical simulations showing that memory effects actually persist in the quantum regime. Our quantization method, specifically designed for superconducting circuits, may be extended to other quantum platforms, allowing for memristor-type constructions in different quantum technologies. The proposed quantum memristor is then a building block for neuromorphic quantum computation and quantum simulations of non-Markovian systems. PMID:27381511
Pfeiffer, P.; Egusquiza, I. L.; di Ventra, M.; Sanz, M.; Solano, E.
2016-07-01
Technology based on memristors, resistors with memory whose resistance depends on the history of the crossing charges, has lately enhanced the classical paradigm of computation with neuromorphic architectures. However, in contrast to the known quantized models of passive circuit elements, such as inductors, capacitors or resistors, the design and realization of a quantum memristor is still missing. Here, we introduce the concept of a quantum memristor as a quantum dissipative device, whose decoherence mechanism is controlled by a continuous-measurement feedback scheme, which accounts for the memory. Indeed, we provide numerical simulations showing that memory effects actually persist in the quantum regime. Our quantization method, specifically designed for superconducting circuits, may be extended to other quantum platforms, allowing for memristor-type constructions in different quantum technologies. The proposed quantum memristor is then a building block for neuromorphic quantum computation and quantum simulations of non-Markovian systems.
Neural Adaptive Sequential Monte Carlo
Gu, Shixiang; Ghahramani, Zoubin; Turner, Richard E
2015-01-01
Sequential Monte Carlo (SMC), or particle filtering, is a popular class of methods for sampling from an intractable target distribution using a sequence of simpler intermediate distributions. Like other importance sampling-based methods, performance is critically dependent on the proposal distribution: a bad proposal can lead to arbitrarily inaccurate estimates of the target distribution. This paper presents a new method for automatically adapting the proposal using an approximation of the Ku...
Adaptive Multilevel Monte Carlo Simulation
Hoel, H
2011-08-23
This work generalizes a multilevel forward Euler Monte Carlo method introduced in Michael B. Giles. (Michael Giles. Oper. Res. 56(3):607–617, 2008.) for the approximation of expected values depending on the solution to an Itô stochastic differential equation. The work (Michael Giles. Oper. Res. 56(3):607– 617, 2008.) proposed and analyzed a forward Euler multilevelMonte Carlo method based on a hierarchy of uniform time discretizations and control variates to reduce the computational effort required by a standard, single level, Forward Euler Monte Carlo method. This work introduces an adaptive hierarchy of non uniform time discretizations, generated by an adaptive algorithmintroduced in (AnnaDzougoutov et al. Raùl Tempone. Adaptive Monte Carlo algorithms for stopped diffusion. In Multiscale methods in science and engineering, volume 44 of Lect. Notes Comput. Sci. Eng., pages 59–88. Springer, Berlin, 2005; Kyoung-Sook Moon et al. Stoch. Anal. Appl. 23(3):511–558, 2005; Kyoung-Sook Moon et al. An adaptive algorithm for ordinary, stochastic and partial differential equations. In Recent advances in adaptive computation, volume 383 of Contemp. Math., pages 325–343. Amer. Math. Soc., Providence, RI, 2005.). This form of the adaptive algorithm generates stochastic, path dependent, time steps and is based on a posteriori error expansions first developed in (Anders Szepessy et al. Comm. Pure Appl. Math. 54(10):1169– 1214, 2001). Our numerical results for a stopped diffusion problem, exhibit savings in the computational cost to achieve an accuracy of ϑ(TOL),from(TOL−3), from using a single level version of the adaptive algorithm to ϑ(((TOL−1)log(TOL))2).
Monomial Gamma Monte Carlo Sampling
Zhang, Yizhe; Wang, Xiangyu; Chen, Changyou; Fan, Kai; Carin, Lawrence
2016-01-01
We unify slice sampling and Hamiltonian Monte Carlo (HMC) sampling by demonstrating their connection under the canonical transformation from Hamiltonian mechanics. This insight enables us to extend HMC and slice sampling to a broader family of samplers, called monomial Gamma samplers (MGS). We analyze theoretically the mixing performance of such samplers by proving that the MGS draws samples from a target distribution with zero-autocorrelation, in the limit of a single parameter. This propert...
Effective Field Theory for Lattice Nuclei
Barnea, N.; Contessi, L.; Gazit, D.; Pederiva, F.; van Kolck, U.
2013-01-01
We show how nuclear effective field theory (EFT) and ab initio nuclear-structure methods can turn input from lattice quantum chromodynamics (LQCD) into predictions for the properties of nuclei. We argue that pionless EFT is the appropriate theory to describe the light nuclei obtained in recent LQCD simulations carried out at pion masses much heavier than the physical pion mass. We solve the EFT using the effective-interaction hyperspherical harmonics and auxiliary-field diffusion Monte Carlo ...
Energy Technology Data Exchange (ETDEWEB)
Alicki, Robert [Institute of Theoretical Physics and Astrophysics, University of Gdansk, Wita Stwosza 57, PL 80-952 Gdansk (Poland); Piani, Marco [Institute for Quantum Computing and Department of Physics and Astronomy, University of Waterloo, 200 University Ave. W., N2 L 3G1 Waterloo ON (Canada); Van Ryn, Nicholas [School Of Physics, Quantum Research Group, University of KwaZulu-Natal, Westville Campus, Private Bag x54001, Durban (South Africa)], E-mail: fizra@univ.gda.pl
2008-12-12
A recently proposed test of quantumness Alicki and Van Ryn (2008 J. Phys. A: Math. Theor. 41 062001) is put into a broader mathematical and physical perspective. The notion of quantumness witnesses is introduced, in analogy to entanglement witnesses, and is illustrated by examples of single qubit and many-body systems with additive observables. We also compare our proposal with the quantumness test based on quantum correlations (entanglement) and Bell inequalities, and go on to discuss a class of quantumness witnesses associated with the phase-space representation of quantum mechanics.
Chattaraj, Pratim Kumar
2010-01-01
The application of quantum mechanics to many-particle systems has been an active area of research in recent years as researchers have looked for ways to tackle difficult problems in this area. The quantum trajectory method provides an efficient computational technique for solving both stationary and time-evolving states, encompassing a large area of quantum mechanics. Quantum Trajectories brings the expertise of an international panel of experts who focus on the epistemological significance of quantum mechanics through the quantum theory of motion.Emphasizing a classical interpretation of quan
Ground-state statistics from annealing algorithms: Quantum vs classical approaches
Matsuda, Yoshiki; Nishimori, Hidetoshi; Katzgraber, Helmut G.
2008-01-01
We study the performance of quantum annealing for systems with ground-state degeneracy by directly solving the Schr\\"odinger equation for small systems and quantum Monte Carlo simulations for larger systems. The results indicate that naive quantum annealing using a transverse field may not be well suited to identify all degenerate ground-state configurations, although the value of the ground-state energy is often efficiently estimated. An introduction of quantum transitions to all states with...
Quantum robots and quantum computers
Energy Technology Data Exchange (ETDEWEB)
Benioff, P.
1998-07-01
Validation of a presumably universal theory, such as quantum mechanics, requires a quantum mechanical description of systems that carry out theoretical calculations and systems that carry out experiments. The description of quantum computers is under active development. No description of systems to carry out experiments has been given. A small step in this direction is taken here by giving a description of quantum robots as mobile systems with on board quantum computers that interact with different environments. Some properties of these systems are discussed. A specific model based on the literature descriptions of quantum Turing machines is presented.
Putz, Volkmar; Svozil, Karl
2015-01-01
We consider ways of conceptualizing, rendering and perceiving quantum music, and quantum art in general. Thereby, we give particular emphasis to its non-classical aspects, such as coherent superposition and entanglement.
Energy Technology Data Exchange (ETDEWEB)
Zurek, Wojciech H [Los Alamos National Laboratory
2008-01-01
Quantum Darwinism - proliferation, in the environment, of multiple records of selected states of the system (its information-theoretic progeny) - explains how quantum fragility of individual state can lead to classical robustness of their multitude.
Putz, Volkmar
2015-01-01
We consider ways of conceptualizing, rendering and perceiving quantum music, and quantum art in general. Thereby we give particular emphasis to its non-classical aspects, such as coherent superposition and entanglement.
Ionescu, Lucian M
2010-01-01
Quantum Relativity is supposed to be a new theory, which locally is a deformation of Special Relativity, and globally it is a background independent theory including the main ideas of General Relativity, with hindsight from Quantum Theory. The qubit viewed as a Hopf monopole bundle is considered as a unifying gauge "group". Breaking its chiral symmetry is conjectured to yield gravity as a deformation of electromagnetism. It is already a quantum theory in the context of Quantum Information Dyn...
Cheon, T
2004-01-01
We show that the U(2) family of point interactions on a line can be utilized to provide the U(2) family of qubit operations for quantum information processing. Qubits are realized as localized states in either side of the point interaction which represents a controllable gate. The manipulation of qubits proceeds in a manner analogous to the operation of an abacus. Keywords: quantum computation, quantum contact interaction, quantum wire
Coleman, P.; Schofield, A.J.
2005-01-01
As we mark the centenary of Albert Einstein's seminal contribution to both quantum mechanics and special relativity, we approach another anniversary--that of Einstein's foundation of the quantum theory of solids. But 100 years on, the same experimental measurement that puzzled Einstein and his contemporaries is forcing us to question our understanding of how quantum matter transforms at ultra-low temperatures.
Slavnov, D. A.
2009-01-01
In the framework of an algebraic approach, we consider a quantum teleportation procedure. It turns out that using the quantum measurement nonlocality hypothesis is unnecessary for describing this procedure. We study the question of what material objects are information carriers for quantum teleportation.
I, Quantum Robot: Quantum Mind control on a Quantum Computer
Zizzi, Paola
2008-01-01
The logic which describes quantum robots is not orthodox quantum logic, but a deductive calculus which reproduces the quantum tasks (computational processes, and actions) taking into account quantum superposition and quantum entanglement. A way toward the realization of intelligent quantum robots is to adopt a quantum metalanguage to control quantum robots. A physical implementation of a quantum metalanguage might be the use of coherent states in brain signals.
Deformations of quantum field theories and the construction of interacting models
International Nuclear Information System (INIS)
The subject of this thesis is the rigorous construction of quantum field theoretic models with nontrivial interaction. For this task techniques available in the framework of Algebraic Quantum Field Theory are applied and two different approaches are discussed. On the one hand, an inverse scattering problem is considered. A given scattering matrix is thereby taken as the starting point of the construction. In two spacetime dimensions one may work with factorizing scattering matrices which exhibit a simple structure. The particle spectrum taken into account involves an arbitrary number of massive particle species which transform under some global gauge group. It is a known fact that auxiliary fields with weakened localization, namely in wedges, can be constructed. In the main part of this thesis the more involved transition to local theories is shown by means of operator algebraic methods. Concretely, we make use of the so-called modular nuclearity condition. To this end, we investigate certain maps from the wedge algebras, generated by the auxiliary fields, to the considered Hilbert space. Under a very plausible conjecture it is shown that these maps are nuclear, which implies the nontriviality of algebras associated with bounded regions in the sense that the Reeh-Schlieder property holds. This construction method yields a large class of integrable models with factorizing S-matrices in two spacetime dimensions, complying with localization in bounded regions above a minimal size. The constructed family contains, for example, the multifaceted O(N)-invariant nonlinear sigma-models. On the other hand, deformation techniques constitute a method of construction which may be applied in arbitrary spacetime dimensions. This approach starts from a known quantum field theoretic model which is subjected to a certain modification. Here, concretely, the model of a scalar massive Fermion was deformed. It is shown that the correspondingly emerging models are based on fields with
Quantum memory in quantum cryptography
Mor, T
1999-01-01
[Shortened abstract:] This thesis investigates the importance of quantum memory in quantum cryptography, concentrating on quantum key distribution schemes. In the hands of an eavesdropper -- a quantum memory is a powerful tool, putting in question the security of quantum cryptography; Classical privacy amplification techniques, used to prove security against less powerful eavesdroppers, might not be effective when the eavesdropper can keep quantum states for a long time. In this work we suggest a possible direction for approaching this problem. We define strong attacks of this type, and show security against them, suggesting that quantum cryptography is secure. We start with a complete analysis regarding the information about a parity bit (since parity bits are used for privacy amplification). We use the results regarding the information on parity bits to prove security against very strong eavesdropping attacks, which uses quantum memories and all classical data (including error correction codes) to attack th...
Monte Carlo techniques in radiation therapy
Verhaegen, Frank
2013-01-01
Modern cancer treatment relies on Monte Carlo simulations to help radiotherapists and clinical physicists better understand and compute radiation dose from imaging devices as well as exploit four-dimensional imaging data. With Monte Carlo-based treatment planning tools now available from commercial vendors, a complete transition to Monte Carlo-based dose calculation methods in radiotherapy could likely take place in the next decade. Monte Carlo Techniques in Radiation Therapy explores the use of Monte Carlo methods for modeling various features of internal and external radiation sources, including light ion beams. The book-the first of its kind-addresses applications of the Monte Carlo particle transport simulation technique in radiation therapy, mainly focusing on external beam radiotherapy and brachytherapy. It presents the mathematical and technical aspects of the methods in particle transport simulations. The book also discusses the modeling of medical linacs and other irradiation devices; issues specific...
Monte Carlo primer for health physicists
International Nuclear Information System (INIS)
The basic ideas and principles of Monte Carlo calculations are presented in the form of a primer for health physicists. A simple integral with a known answer is evaluated by two different Monte Carlo approaches. Random number, which underlie Monte Carlo work, are discussed, and a sample table of random numbers generated by a hand calculator is presented. Monte Carlo calculations of dose and linear energy transfer (LET) from 100-keV neutrons incident on a tissue slab are discussed. The random-number table is used in a hand calculation of the initial sequence of events for a 100-keV neutron entering the slab. Some pitfalls in Monte Carlo work are described. While this primer addresses mainly the bare bones of Monte Carlo, a final section briefly describes some of the more sophisticated techniques used in practice to reduce variance and computing time
Monte Carlo Treatment Planning for Advanced Radiotherapy
DEFF Research Database (Denmark)
Cronholm, Rickard
for commissioning of a Monte Carlo model of a medical linear accelerator, ensuring agreement with measurements within 1% for a range of situations, is presented. The resulting Monte Carlo model was validated against measurements for a wider range of situations, including small field output factors, and agreement...... modulating the intensity of the field during the irradiation. The workflow described has the potential to fully model the dynamic delivery, including gantry rotation during irradiation, of modern radiotherapy. Three corner stones of Monte Carlo Treatment Planning are identified: Building, commissioning...... and validation of a Monte Carlo model of a medical linear accelerator (i), converting a CT scan of a patient to a Monte Carlo compliant phantom (ii) and translating the treatment plan parameters (including beam energy, angles of incidence, collimator settings etc) to a Monte Carlo input file (iii). A protocol...
Quantum narrowing effect in a spin-Peierls system with quantum lattice fluctuation
International Nuclear Information System (INIS)
We investigate a one-dimensional S=1/2 antiferromagnetic Heisenberg model coupled to quantum lattice vibration using a quantum Monte Carlo method. We study the ground-state lattice fluctuation where the system shows a characteristic structure factor. We also study the mass dependence of magnetic properties such as the magnetic susceptibility and the magnetic excitation spectrum. For heavy mass, the system shows the same behavior as the case of classical lattice vibration. On the other hand, for light mass, magnetic properties coincide with those of the static uniform chain. We investigate the physical mechanism of this behavior and propose the picture of quantum narrowing. (author)
Moulick, Subhayan Roy; Panigrahi, Prasanta K.
2016-06-01
We propose the idea of a quantum cheque scheme, a cryptographic protocol in which any legitimate client of a trusted bank can issue a cheque, that cannot be counterfeited or altered in anyway, and can be verified by a bank or any of its branches. We formally define a quantum cheque and present the first unconditionally secure quantum cheque scheme and show it to be secure against any no-signalling adversary. The proposed quantum cheque scheme can been perceived as the quantum analog of Electronic Data Interchange, as an alternate for current e-Payment Gateways.
Zurek, Wojciech Hubert
2009-03-01
Quantum Darwinism describes the proliferation, in the environment, of multiple records of selected states of a quantum system. It explains how the quantum fragility of a state of a single quantum system can lead to the classical robustness of states in their correlated multitude; shows how effective `wave-packet collapse' arises as a result of the proliferation throughout the environment of imprints of the state of the system; and provides a framework for the derivation of Born's rule, which relates the probabilities of detecting states to their amplitudes. Taken together, these three advances mark considerable progress towards settling the quantum measurement problem.
Yang, S. -R. Eric; Schliemann, John; MacDonald, A. H.
2002-01-01
Bilayer quantum Hall systems can form collective states in which electrons exhibit spontaneous interlayer phase coherence. We discuss the possibility of using bilayer quantum dot many-electron states with this property to create two-level systems that have potential advantages as quantum bits.
Quantum entanglement and quantum operation
Institute of Scientific and Technical Information of China (English)
无
2008-01-01
It is a simple introduction to quantum entanglement and quantum operations. The authors focus on some applications of quantum entanglement and relations between two-qubit entangled states and unitary operations. It includes remote state preparation by using any pure entangled states, nonlocal operation implementation using entangled states, entanglement capacity of two-qubit gates and two-qubit gates construction.
A first look at Quasi-Monte Carlo for lattice field theory problems
Energy Technology Data Exchange (ETDEWEB)
Jansen, K. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Leovey, H.; Griewank, A. [Humboldt-Universitaet, Berlin (Germany). Inst. fuer Mathematik; Nube, A. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Humboldt-Universitaet, Berlin (Germany). Inst. fuer Physik; Mueller-Preussker, M. [Humboldt-Universitaet, Berlin (Germany). Inst. fuer Physik
2012-11-15
In this project we initiate an investigation of the applicability of Quasi-Monte Carlo methods to lattice field theories in order to improve the asymptotic error behavior of observables for such theories. In most cases the error of an observable calculated by averaging over random observations generated from an ordinary Monte Carlo simulation behaves like N{sup -1/2}, where N is the number of observations. By means of Quasi-Monte Carlo methods it is possible to improve this behavior for certain problems to up to N{sup -1}. We adapted and applied this approach to simple systems like the quantum harmonic and anharmonic oscillator and verified an improved error scaling.
1-D EQUILIBRIUM DISCRETE DIFFUSION MONTE CARLO
Energy Technology Data Exchange (ETDEWEB)
T. EVANS; ET AL
2000-08-01
We present a new hybrid Monte Carlo method for 1-D equilibrium diffusion problems in which the radiation field coexists with matter in local thermodynamic equilibrium. This method, the Equilibrium Discrete Diffusion Monte Carlo (EqDDMC) method, combines Monte Carlo particles with spatially discrete diffusion solutions. We verify the EqDDMC method with computational results from three slab problems. The EqDDMC method represents an incremental step toward applying this hybrid methodology to non-equilibrium diffusion, where it could be simultaneously coupled to Monte Carlo transport.
Metropolis updates for Diagrammatic Monte-Carlo algorithms from Schwinger-Dyson equations
Buividovich, P V
2016-01-01
We describe a general recipe for constructing Metropolis updates for Diagrammatic Monte-Carlo (DiagMC) algorithms, based on the Schwinger-Dyson equations in quantum field theory. This approach bypasses explicit duality transformations, enumeration or classification of diagrams and can be used for lattice quantum field theories with unknown or complicated dual representations (such as non-Abelian lattice gauge theories). DiagMC algorithms constructed in this way can still be plagued by the sign problem, which is, however, completely different from the sign problem in conventional Monte-Carlo simulations and has its origin in cancellations between diagrams with positive and negative weights. To test the presented approach, we apply DiagMC to calculate the first 7 orders of 1/N expansion in the quartic matrix model and find good agreement with analytic results, with the exception of the close vicinity of the critical coupling where the critical slowing down sets in.
Multidimensional stochastic approximation Monte Carlo.
Zablotskiy, Sergey V; Ivanov, Victor A; Paul, Wolfgang
2016-06-01
Stochastic Approximation Monte Carlo (SAMC) has been established as a mathematically founded powerful flat-histogram Monte Carlo method, used to determine the density of states, g(E), of a model system. We show here how it can be generalized for the determination of multidimensional probability distributions (or equivalently densities of states) of macroscopic or mesoscopic variables defined on the space of microstates of a statistical mechanical system. This establishes this method as a systematic way for coarse graining a model system, or, in other words, for performing a renormalization group step on a model. We discuss the formulation of the Kadanoff block spin transformation and the coarse-graining procedure for polymer models in this language. We also apply it to a standard case in the literature of two-dimensional densities of states, where two competing energetic effects are present g(E_{1},E_{2}). We show when and why care has to be exercised when obtaining the microcanonical density of states g(E_{1}+E_{2}) from g(E_{1},E_{2}). PMID:27415383
Quantum information. Teleporation - cryptography - quantum computer
International Nuclear Information System (INIS)
The following topics are dealt with: Reality in the test house, quantum teleportation, 100 years of quantum theory, the reality of quanta, interactionless quantum measurement, rules for quantum computers, quantum computers with ions, spintronics with diamond, the limits of the quantum computers, a view into the future of quantum optics. (HSI)
Quantum Games and Quantum Discord
Nawaz, Ahmad
2010-01-01
We quantize prisoners dilemma and chicken game by our generalized quantization scheme to explore the role of quantum discord in quantum games. In order to establish this connection we use Werner-like state as an initial state of the game. In this quantization scheme measurement can be performed in entangled as well as in product basis. For the measurement in entangled basis the dilemma in both the games can be resolved by separable states with non-zero quantum discord. Similarly for product basis measurement the payoffs are quantum mechanical only for nonzero values of quantum discord.
A configuration space Monte Carlo algorithm for solving the nuclear pairing problem
Lingle, Mark
Nuclear pairing correlations using Quantum Monte Carlo are studied in this dissertation. We start by defining the nuclear pairing problem and discussing several historical methods developed to solve this problem, paying special attention to the applicability of such methods. A numerical example discussing pairing correlations in several calcium isotopes using the BCS and Exact Pairing solutions are presented. The ground state energies, correlation energies, and occupation numbers are compared to determine the applicability of each approach to realistic cases. Next we discuss some generalities related to the theory of Markov Chains and Quantum Monte Carlo in regards to nuclear structure. Finally we present our configuration space Monte Carlo algorithm starting from a discussion of a path integral approach by the authors. Some general features of the Pairing Hamiltonian that boost the effectiveness of a configuration space Monte Carlo approach are mentioned. The full details of our method are presented and special attention is paid to convergence and error control. We present a series of examples illustrating the effectiveness of our approach. These include situations with non-constant pairing strengths, limits when pairing correlations are weak, the computation of excited states, and problems when the relevant configuration space is large. We conclude with a chapter examining some of the effects of continuum states in 24O.
Quantum Walks on the Hypercube
Moore, Cristopher; Moore, Cristopher; Russell, Alexander
2001-01-01
Recently, it has been shown that one-dimensional quantum walks can mix more quickly than classical random walks, suggesting that quantum Monte Carlo algorithms can outperform their classical counterparts. We study two quantum walks on the n-dimensional hypercube, one in discrete time and one in continuous time. In both cases we show that the quantum walk mixes in (\\pi/4)n steps, faster than the O(n log n) steps required by the classical walk. In the continuous-time case, the probability distribution is {\\em exactly} uniform at this time. More importantly, these walks expose several subtleties in the definition of mixing time for quantum walks. Even though the continuous-time walk has an O(n) instantaneous mixing time at which it is precisely uniform, it never approaches the uniform distribution when the stopping time is chosen randomly as in [AharonovAKV2001]. Our analysis treats interference between terms of different phase more carefully than is necessary for the walk on the cycle; previous general bounds p...
Monte Carlo lattice program KIM
International Nuclear Information System (INIS)
The Monte Carlo program KIM solves the steady-state linear neutron transport equation for a fixed-source problem or, by successive fixed-source runs, for the eigenvalue problem, in a two-dimensional thermal reactor lattice. Fluxes and reaction rates are the main quantities computed by the program, from which power distribution and few-group averaged cross sections are derived. The simulation ranges from 10 MeV to zero and includes anisotropic and inelastic scattering in the fast energy region, the epithermal Doppler broadening of the resonances of some nuclides, and the thermalization phenomenon by taking into account the thermal velocity distribution of some molecules. Besides the well known combinatorial geometry, the program allows complex configurations to be represented by a discrete set of points, an approach greatly improving calculation speed
International Nuclear Information System (INIS)
The Monte Carlo code MONK is a general program written to provide a high degree of flexibility to the user. MONK is distinguished by its detailed representation of nuclear data in point form i.e., the cross-section is tabulated at specific energies instead of the more usual group representation. The nuclear data are unadjusted in the point form but recently the code has been modified to accept adjusted group data as used in fast and thermal reactor applications. The various geometrical handling capabilities and importance sampling techniques are described. In addition to the nuclear data aspects, the following features are also described; geometrical handling routines, tracking cycles, neutron source and output facilities. 12 references. (U.S.)
Gilbert, Gerald; Hamrick, Michael
2013-01-01
This book provides a detailed account of the theory and practice of quantum cryptography. Suitable as the basis for a course in the subject at the graduate level, it crosses the disciplines of physics, mathematics, computer science and engineering. The theoretical and experimental aspects of the subject are derived from first principles, and attention is devoted to the practical development of realistic quantum communications systems. The book also includes a comprehensive analysis of practical quantum cryptography systems implemented in actual physical environments via either free-space or fiber-optic cable quantum channels. This book will be a valuable resource for graduate students, as well as professional scientists and engineers, who desire an introduction to the field that will enable them to undertake research in quantum cryptography. It will also be a useful reference for researchers who are already active in the field, and for academic faculty members who are teaching courses in quantum information s...
Busch, Paul; Pellonpää, Juha-Pekka; Ylinen, Kari
2016-01-01
This is a book about the Hilbert space formulation of quantum mechanics and its measurement theory. It contains a synopsis of what became of the Mathematical Foundations of Quantum Mechanics since von Neumann’s classic treatise with this title. Fundamental non-classical features of quantum mechanics—indeterminacy and incompatibility of observables, unavoidable measurement disturbance, entanglement, nonlocality—are explicated and analysed using the tools of operational quantum theory. The book is divided into four parts: 1. Mathematics provides a systematic exposition of the Hilbert space and operator theoretic tools and relevant measure and integration theory leading to the Naimark and Stinespring dilation theorems; 2. Elements develops the basic concepts of quantum mechanics and measurement theory with a focus on the notion of approximate joint measurability; 3. Realisations offers in-depth studies of the fundamental observables of quantum mechanics and some of their measurement implementations; and 4....
Scheck, Florian
2013-01-01
Scheck’s Quantum Physics presents a comprehensive introductory treatment, ideally suited for a two-semester course. Part One covers the basic principles and prime applications of quantum mechanics, from the uncertainty relations to many-body systems. Part Two introduces to relativistic quantum field theory and ranges from symmetries in quantum physics to electroweak interactions. Numerous worked-out examples as well as exercises, with solutions or hints, enables the book’s use as an accompanying text for courses, and also for independent study. For both parts, the necessary mathematical framework is treated in adequate form and detail. The book ends with appendices covering mathematical fundamentals and enrichment topics, plus selected biographical notes on pioneers of quantum mechanics and quantum field theory. The new edition was thoroughly revised and now includes new sections on quantization using the path integral method and on deriving generalized path integrals for bosonic and fermionic fields.
Challenges of Monte Carlo Transport
Energy Technology Data Exchange (ETDEWEB)
Long, Alex Roberts [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Computational Physics and Methods (CCS-2)
2016-06-10
These are slides from a presentation for Parallel Summer School at Los Alamos National Laboratory. Solving discretized partial differential equations (PDEs) of interest can require a large number of computations. We can identify concurrency to allow parallel solution of discrete PDEs. Simulated particles histories can be used to solve the Boltzmann transport equation. Particle histories are independent in neutral particle transport, making them amenable to parallel computation. Physical parameters and method type determine the data dependencies of particle histories. Data requirements shape parallel algorithms for Monte Carlo. Then, Parallel Computational Physics and Parallel Monte Carlo are discussed and, finally, the results are given. The mesh passing method greatly simplifies the IMC implementation and allows simple load-balancing. Using MPI windows and passive, one-sided RMA further simplifies the implementation by removing target synchronization. The author is very interested in implementations of PGAS that may allow further optimization for one-sided, read-only memory access (e.g. Open SHMEM). The MPICH_RMA_OVER_DMAPP option and library is required to make one-sided messaging scale on Trinitite - Moonlight scales poorly. Interconnect specific libraries or functions are likely necessary to ensure performance. BRANSON has been used to directly compare the current standard method to a proposed method on idealized problems. The mesh passing algorithm performs well on problems that are designed to show the scalability of the particle passing method. BRANSON can now run load-imbalanced, dynamic problems. Potential avenues of improvement in the mesh passing algorithm will be implemented and explored. A suite of test problems that stress DD methods will elucidate a possible path forward for production codes.
Challenges of Monte Carlo Transport
Energy Technology Data Exchange (ETDEWEB)
Long, Alex Roberts [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Computational Physics and Methods (CCS-2)
2016-06-10
These are slides from a presentation for Parallel Summer School at Los Alamos National Laboratory. Solving discretized partial differential equations (PDEs) of interest can require a large number of computations. We can identify concurrency to allow parallel solution of discrete PDEs. Simulated particles histories can be used to solve the Boltzmann transport equation. Particle histories are independent in neutral particle transport, making them amenable to parallel computation. Physical parameters and method type determine the data dependencies of particle histories. Data requirements shape parallel algorithms for Monte Carlo. Then, Parallel Computational Physics and Parallel Monte Carlo are discussed and finally the results are given. The mesh passing method greatly simplifies the IMC implementation and allows simple load-balancing. Using MPI windows and passive, one-sided RMA further simplifies the implementation by removing target synchronization. The author is very interested in implementations of PGAS that may allow further optimization for one-sided, read-only memory access (e.g. Open SHMEM). The MPICH_RMA_OVER_DMAPP option and library is required to make one-sided messaging scale on Trinitite - Moonlight scales poorly. Interconnect specific libraries or functions are likely necessary to ensure performance. BRANSON has been used to directly compare the current standard method to a proposed method on idealized problems. The mesh passing algorithm performs well on problems that are designed to show the scalability of the particle passing method. BRANSON can now run load-imbalanced, dynamic problems. Potential avenues of improvement in the mesh passing algorithm will be implemented and explored. A suite of test problems that stress DD methods will elucidate a possible path forward for production codes.
Monte Carlo study of double exchange interaction in manganese oxide
Energy Technology Data Exchange (ETDEWEB)
Naa, Christian Fredy, E-mail: chris@cphys.fi.itb.ac.id [Physics Department, Faculty of Mathematics and Natural Science, Institut Teknologi Bandung, Jalan Ganesha 10 Bandung (Indonesia); Unité de Dynamique et Structure des Matérioux Moléculaires, Université Littoral Côte d’Opale, Maison de la Reserche Blaise Pascal 50, rue Ferdinand Buisson, Calais, France email (France); Suprijadi,, E-mail: supri@fi.itb.ac.id; Viridi, Sparisoma, E-mail: dudung@fi.itb.ac.id; Djamal, Mitra, E-mail: mitra@fi.itb.ac.id [Physics Department, Faculty of Mathematics and Natural Science, Institut Teknologi Bandung, Jalan Ganesha 10 Bandung (Indonesia); Fasquelle, Didier, E-mail: didier.fasquelle@univ-littoral.fr [Unité de Dynamique et Structure des Matérioux Moléculaires, Université Littoral Côte d’Opale, Maison de la Reserche Blaise Pascal 50, rue Ferdinand Buisson, Calais, France email (France)
2015-09-30
In this paper we study the magnetoresistance properties attributed by double exchange (DE) interaction in manganese oxide by Monte Carlo simulation. We construct a model based on mixed-valence Mn{sup 3+} and Mn{sup 4+} on the general system of Re{sub 2/3}Ae{sub 1/3}MnO{sub 3} in two dimensional system. The conduction mechanism is based on probability of e{sub g} electrons hopping from Mn{sup 3+} to Mn{sup 4+}. The resistivity dependence on temperature and the external magnetic field are presented and the validity with related experimental results are discussed. We use the resistivity power law to fit our data on metallic region and basic activated behavior on insulator region. On metallic region, we found our result agree well with the quantum theory of DE interaction. From general arguments, we found our simulation agree qualitatively with experimental results.
Hellman-Feynman operator sampling in diffusion Monte Carlo calculations.
Gaudoin, R; Pitarke, J M
2007-09-21
Diffusion Monte Carlo (DMC) calculations typically yield highly accurate results in solid-state and quantum-chemical calculations. However, operators that do not commute with the Hamiltonian are at best sampled correctly up to second order in the error of the underlying trial wave function once simple corrections have been applied. This error is of the same order as that for the energy in variational calculations. Operators that suffer from these problems include potential energies and the density. This Letter presents a new method, based on the Hellman-Feynman theorem, for the correct DMC sampling of all operators diagonal in real space. Our method is easy to implement in any standard DMC code.
Kominis, I. K.
2016-03-01
We recently unraveled a major inconsistency in the traditional description of radical-pair quantum dynamics by studying single-molecule quantum trajectories and comparing their prediction with Haberkorn's master equation. A comment by Jeschke claimed that the inconsistency arises because we did not properly include quantum state projections in the traditional approach. We here show that Jeschke stipulates quantum trajectories involving unphysical quantum states with negative populations. Moreover, the author's Monte Carlo simulation and its agreement with Haberkorn's master equation is a demonstration of an algebraic tautology, establishing the consistency of an unphysical master equation with circularly defined unphysical trajectories.
Quantum information and computation
Bub, Jeffrey
2005-01-01
This article deals with theoretical developments in the subject of quantum information and quantum computation, and includes an overview of classical information and some relevant quantum mechanics. The discussion covers topics in quantum communication, quantum cryptography, and quantum computation, and concludes by considering whether a perspective in terms of quantum information sheds new light on the conceptual problems of quantum mechanics.
Quantum Networks for Generating Arbitrary Quantum States
Kaye, Phillip; Mosca, Michele
2004-01-01
Quantum protocols often require the generation of specific quantum states. We describe a quantum algorithm for generating any prescribed quantum state. For an important subclass of states, including pure symmetric states, this algorithm is efficient.
Quantum physics without quantum philosophy
Energy Technology Data Exchange (ETDEWEB)
Duerr, Detlef [Muenchen Univ. (Germany). Mathematisches Inst.; Goldstein, Sheldon [Rutgers State Univ., Piscataway, NJ (United States). Dept. of Mathematics; Zanghi, Nino [Genova Univ. (Italy); Istituto Nazionale Fisica Nucleare, Genova (Italy)
2013-02-01
Integrates and comments on the authors' seminal papers in the field. Emphasizes the natural way in which quantum phenomena emerge from the Bohmian picture. Helps to answer many of the objections raised to Bohmian quantum mechanics. Useful overview and summary for newcomers and students. It has often been claimed that without drastic conceptual innovations a genuine explanation of quantum interference effects and quantum randomness is impossible. This book concerns Bohmian mechanics, a simple particle theory that is a counterexample to such claims. The gentle introduction and other contributions collected here show how the phenomena of non-relativistic quantum mechanics, from Heisenberg's uncertainty principle to non-commuting observables, emerge from the Bohmian motion of particles, the natural particle motion associated with Schroedinger's equation. This book will be of value to all students and researchers in physics with an interest in the meaning of quantum theory as well as to philosophers of science.
Quantum Schubert polynomials and quantum Schur functions
Kirillov, Anatol N.
1997-01-01
We introduce the quantum multi-Schur functions, quantum factorial Schur functions and quantum Macdonald polynomials. We prove that for restricted vexillary permutations the quantum double Schubert polynomial coincides with some quantum multi-Schur function and prove a quantum analog of the Nagelsbach-Kostka and Jacobi-Trudi formulae for the quantum double Schubert polynomials in the case of Grassmannian permutations. We prove, also, an analog of the Billey-Jockusch-Stanley formula for quantum...
Probing loop quantum gravity with evaporating black holes.
Barrau, A; Cailleteau, T; Cao, X; Diaz-Polo, J; Grain, J
2011-12-16
This Letter aims at showing that the observation of evaporating black holes should allow the usual Hawking behavior to be distinguished from loop quantum gravity (LQG) expectations. We present a full Monte Carlo simulation of the evaporation in LQG and statistical tests that discriminate between competing models. We conclude that contrarily to what was commonly thought, the discreteness of the area in LQG leads to characteristic features that qualify evaporating black holes as objects that could reveal quantum gravity footprints. PMID:22243065
Optimization by Quantum Annealing: Lessons from hard 3-SAT cases
Battaglia, Demian; Santoro, Giuseppe; Tosatti, Erio
2005-01-01
The Path Integral Monte Carlo simulated Quantum Annealing algorithm is applied to the optimization of a large hard instance of the Random 3-SAT Problem (N=10000). The dynamical behavior of the quantum and the classical annealing are compared, showing important qualitative differences in the way of exploring the complex energy landscape of the combinatorial optimization problem. At variance with the results obtained for the Ising spin glass and for the Traveling Salesman Problem, in the presen...
Feasibility of underwater free space quantum key distribution
Shi, Peng; Li, Wen-Dong; Gu, Yong-Jian
2014-01-01
We investigate the optical absorption and scattering properties of underwater media pertinent to our underwater quantum key distribution (QKD) channel model. With the vector radiative transfer theory and Monte Carlo method, we calculate the bit rate, the fidelity, and the quantum bit error rate of photons when transmitting underwater. It can be observed from our simulations that maximally secure single photon underwater BB84 QKD is feasible with a distance of about 125m in the clearest ocean water.
Quantum entanglement and quantum operation
Institute of Scientific and Technical Information of China (English)
2008-01-01
It is a simple introduction to quantum entanglement and quantum operations.The authors focus on some applications of quantum entanglement and relations between two-qubit entangled states and unitary operations.It includes remote state preparation by using any pure entangled states,nonlocal operation implementation using entangled states,entanglement capacity of two-qubit gates and two-qubit gates construction.
Quantum Physics Without Quantum Philosophy
Dürr, Detlef; Zanghì, Nino
2013-01-01
It has often been claimed that without drastic conceptual innovations a genuine explanation of quantum interference effects and quantum randomness is impossible. This book concerns Bohmian mechanics, a simple particle theory that is a counterexample to such claims. The gentle introduction and other contributions collected here show how the phenomena of non-relativistic quantum mechanics, from Heisenberg's uncertainty principle to non-commuting observables, emerge from the Bohmian motion of particles, the natural particle motion associated with Schrödinger's equation. This book will be of value to all students and researchers in physics with an interest in the meaning of quantum theory as well as to philosophers of science.
Quantum information. Teleportation - cryptography - quantum computer
International Nuclear Information System (INIS)
The following topics are dealt with: Reality in the test facility, quantum teleportation, the reality of quanta, interaction-free quantum measurement, rules for quantum computers, quantum computers with ions, spintronics with diamond, the limits of the quantum computers, a view in the future of quantum optics. (HSI)
Quantum Homogeneous Spaces as Quantum Quotient Spaces
Brzezinski, Tomasz
1995-01-01
We show that certain embeddable homogeneous spaces of a quantum group that do not correspond to a quantum subgroup still have the structure of quantum quotient spaces. We propose a construction of quantum fibre bundles on such spaces. The quantum plane and the general quantum two-spheres are discussed in detail.
Path Integrals in Quantum Physics
Rosenfelder, R
2012-01-01
These lectures aim at giving graduate students an introduction to and a working knowledge of path integral methods in a wide variety of fields in physics. Consequently, the lecture notes are organized in three main parts dealing with non-relativistic quantum mechanics, many-body physics and field theory. In the first part the basic concepts of path integrals are developed in the usual heuristic, non-mathematical way followed by standard examples and special applications including numerical evaluation of (euclidean) path integrals by Monte-Carlo methods with a program for the anharmonic oscillator. The second part deals with the application of path integrals in statistical mechanics and many-body problems treating the polaron problem, dissipative quantum systems, path integrals over ordinary and Grassmannian coherent states and perturbation theory for both bosons and fermions. Again a simple Fortran program is included for illustrating the use of strong-coupling methods. Finally, in the third part path integra...
Manning, Phillip
2011-01-01
The study of quantum theory allowed twentieth-century scientists to examine the world in a new way, one that was filled with uncertainties and probabilities. Further study also led to the development of lasers, the atomic bomb, and the computer. This exciting new book clearly explains quantum theory and its everyday uses in our world.
Sastry, R R
1999-01-01
The infinite dimensional generalization of the quantum mechanics of extended objects, namely, the quantum field theory of extended objects is employed to address the hitherto nonrenormalizable gravitational interaction following which the cosmological constant problem is addressed. The response of an electron to a weak gravitational field (linear approximation) is studied and the order $\\alpha$ correction to the magnetic gravitational moment is computed.
Rae, Alastair I M
2016-01-01
A Thorough Update of One of the Most Highly Regarded Textbooks on Quantum Mechanics Continuing to offer an exceptionally clear, up-to-date treatment of the subject, Quantum Mechanics, Sixth Edition explains the concepts of quantum mechanics for undergraduate students in physics and related disciplines and provides the foundation necessary for other specialized courses. This sixth edition builds on its highly praised predecessors to make the text even more accessible to a wider audience. It is now divided into five parts that separately cover broad topics suitable for any general course on quantum mechanics. New to the Sixth Edition * Three chapters that review prerequisite physics and mathematics, laying out the notation, formalism, and physical basis necessary for the rest of the book * Short descriptions of numerous applications relevant to the physics discussed, giving students a brief look at what quantum mechanics has made possible industrially and scientifically * Additional end-of-chapter problems with...
Hadjiivanov, Ludmil
2015-01-01
Expository paper providing a historical survey of the gradual transformation of the "philosophical discussions" between Bohr, Einstein and Schr\\"odinger on foundational issues in quantum mechanics into a quantitative prediction of a new quantum effect, its experimental verification and its proposed (and loudly advertised) applications. The basic idea of the 1935 paper of Einstein-Podolsky-Rosen (EPR) was reformulated by David Bohm for a finite dimensional spin system. This allowed John Bell to derive his inequalities that separate the prediction of quantum entanglement from its possible classical interpretation. We reproduce here their later (1971) version, reviewing on the way the generalization (and mathematical derivation) of Heisenberg's uncertainty relations (due to Weyl and Schr\\"odinger) needed for the passage from EPR to Bell. We also provide an improved derivation of the quantum theoretic violation of Bell's inequalities. Soon after the experimental confirmation of the quantum entanglement (culminati...
Richter, Johannes; Farnell, Damian; Bishop, Raymod
2004-01-01
The investigation of magnetic systems where quantum effects play a dominant role has become a very active branch of solid-state-physics research in its own right. The first three chapters of the "Quantum Magnetism" survey conceptual problems and provide insights into the classes of systems considered, namely one-dimensional, two-dimensional and molecular magnets. The following chapters introduce the methods used in the field of quantum magnetism, including spin wave analysis, exact diagonalization, quantum field theory, coupled cluster methods and the Bethe ansatz. The book closes with a chapter on quantum phase transitions and a contribution that puts the wealth of phenomena into the context of experimental solid-state physics. Closing a gap in the literature, this volume is intended both as an introductory text at postgraduate level and as a modern, comprehensive reference for researchers in the field.
Monte carlo simulation for soot dynamics
Zhou, Kun
2012-01-01
A new Monte Carlo method termed Comb-like frame Monte Carlo is developed to simulate the soot dynamics. Detailed stochastic error analysis is provided. Comb-like frame Monte Carlo is coupled with the gas phase solver Chemkin II to simulate soot formation in a 1-D premixed burner stabilized flame. The simulated soot number density, volume fraction, and particle size distribution all agree well with the measurement available in literature. The origin of the bimodal distribution of particle size distribution is revealed with quantitative proof.
Advanced computers and Monte Carlo
International Nuclear Information System (INIS)
High-performance parallelism that is currently available is synchronous in nature. It is manifested in such architectures as Burroughs ILLIAC-IV, CDC STAR-100, TI ASC, CRI CRAY-1, ICL DAP, and many special-purpose array processors designed for signal processing. This form of parallelism has apparently not been of significant value to many important Monte Carlo calculations. Nevertheless, there is much asynchronous parallelism in many of these calculations. A model of a production code that requires up to 20 hours per problem on a CDC 7600 is studied for suitability on some asynchronous architectures that are on the drawing board. The code is described and some of its properties and resource requirements ae identified to compare with corresponding properties and resource requirements are identified to compare with corresponding properties and resource requirements are identified to compare with corresponding properties and resources of some asynchronous multiprocessor architectures. Arguments are made for programer aids and special syntax to identify and support important asynchronous parallelism. 2 figures, 5 tables
Casati, Giulio; Chirikov, Boris
2006-11-01
Preface; Acknowledgments; Introduction: 1. The legacy of chaos in quantum mechanics G. Casati and B. V. Chirikov; Part I. Classical Chaos and Quantum Localization: 2. Stochastic behaviour of a quantum pendulum under a periodic perturbation G. Casati, B. V. Chirikov, F. M. Izrailev and J. Ford; 3. Quantum dynamics of a nonintegrable system D. R. Grempel, R. E. Prange and S. E. Fishman; 4. Excitation of molecular rotation by periodic microwave pulses. A testing ground for Anderson localization R. Blümel, S. Fishman and U. Smilansky; 5. Localization of diffusive excitation in multi-level systems D. K. Shepelyansky; 6. Classical and quantum chaos for a kicked top F. Haake, M. Kus and R. Scharf; 7. Self-similarity in quantum dynamics L. E. Reichl and L. Haoming; 8. Time irreversibility of classically chaotic quantum dynamics K. Ikeda; 9. Effect of noise on time-dependent quantum chaos E. Ott, T. M. Antonsen Jr and J. D. Hanson; 10. Dynamical localization, dissipation and noise R. F. Graham; 11. Maximum entropy models and quantum transmission in disordered systems J.-L. Pichard and M. Sanquer; 12. Solid state 'atoms' in intense oscillating fields M. S. Sherwin; Part II. Atoms in Strong Fields: 13. Localization of classically chaotic diffusion for hydrogen atoms in microwave fields J. E. Bayfield, G. Casati, I. Guarneri and D. W. Sokol; 14. Inhibition of quantum transport due to 'scars' of unstable periodic orbits R. V. Jensen, M. M. Sanders, M. Saraceno and B. Sundaram; 15. Rubidium Rydberg atoms in strong fields G. Benson, G. Raithel and H. Walther; 16. Diamagnetic Rydberg atom: confrontation of calculated and observed spectra C.-H. Iu, G. R. Welch, M. M. Kash, D. Kleppner, D. Delande and J. C. Gay; 17. Semiclassical approximation for the quantum states of a hydrogen atom in a magnetic field near the ionization limit M. Y. Kuchiev and O. P. Sushkov; 18. The semiclassical helium atom D. Wintgen, K. Richter and G. Tanner; 19. Stretched helium: a model for quantum chaos
Simulated Quantum Annealing Can Be Exponentially Faster than Classical Simulated Annealing
Crosson, Elizabeth; Harrow, Aram W.
2016-01-01
Simulated Quantum Annealing (SQA) is a Markov Chain Monte-Carlo algorithm that samples the equilibrium thermal state of a Quantum Annealing (QA) Hamiltonian. In addition to simulating quantum systems, SQA has also been proposed as another physics-inspired classical algorithm for combinatorial optimization, alongside classical simulated annealing. However, in many cases it remains an open challenge to determine the performance of both QA and SQA. One piece of evidence for the strength of Q...
Computing the distance between quantum channels: usefulness of the Fano representation
Benenti, Giuliano; Strini, Giuliano
2010-01-01
Abstract The diamond norm measures the distance between two quantum channels. From an operational vewpoint, this norm measures how well we can distinguish between two channels by applying them to input states of arbitrarily large dimensions. In this paper, we show that the diamond norm can be conveniently and in a physically transparent way computed by means of a Monte-Carlo algorithm based on the Fano representation of quantum states and quantum operations. The effectiveness of this algor...
Quantum Phase Transitions of Hard-Core Bosons on the Kagome Lattice
Isakov, S. V.; Melko, R. G.; Sengupta, K.; Wessel, S.; Kim, Yong Baek
2006-03-01
We study hard-core bosons with nearest-neighbor repulsion on the kagome lattice at different filling factors using quantum Monte Carlo simulations and a dual vortex theory. At half-filling, the ground state of the system is always a uniform superfluid in contrast to the case of the triangular lattice. There exists a quantum phase transition from a superfluid to a valence bond solid phase away from half-filling. The possibility of unusual quantum criticality is investigated.
Cariolaro, Gianfranco
2015-01-01
This book demonstrates that a quantum communication system using the coherent light of a laser can achieve performance orders of magnitude superior to classical optical communications Quantum Communications provides the Masters and PhD signals or communications student with a complete basics-to-applications course in using the principles of quantum mechanics to provide cutting-edge telecommunications. Assuming only knowledge of elementary probability, complex analysis and optics, the book guides its reader through the fundamentals of vector and Hilbert spaces and the necessary quantum-mechanical ideas, simply formulated in four postulates. A turn to practical matters begins with and is then developed by: · development of the concept of quantum decision, emphasizing the optimization of measurements to extract useful information from a quantum system; · general formulation of a transmitter–receiver system · particular treatment of the most popular quantum co...
11th International Conference on Monte Carlo and Quasi-Monte Carlo Methods in Scientific Computing
Nuyens, Dirk
2016-01-01
This book presents the refereed proceedings of the Eleventh International Conference on Monte Carlo and Quasi-Monte Carlo Methods in Scientific Computing that was held at the University of Leuven (Belgium) in April 2014. These biennial conferences are major events for Monte Carlo and quasi-Monte Carlo researchers. The proceedings include articles based on invited lectures as well as carefully selected contributed papers on all theoretical aspects and applications of Monte Carlo and quasi-Monte Carlo methods. Offering information on the latest developments in these very active areas, this book is an excellent reference resource for theoreticians and practitioners interested in solving high-dimensional computational problems, arising, in particular, in finance, statistics and computer graphics.
International Nuclear Information System (INIS)
We present a new Monte Carlo method based upon the theoretical proposal of Claverie and Soto. By contrast with other Quantum Monte Carlo methods used so far, the present approach uses a pure diffusion process without any branching. The many-fermion problem (with the specific constraint due to the Pauli principle) receives a natural solution in the framework of this method: in particular, there is neither the fixed-node approximation not the nodal release problem which occur in other approaches (see, e.g., Ref. 8 for a recent account). We give some numerical results concerning simple systems in order to illustrate the numerical feasibility of the proposed algorithm
Avariide kiuste Monte Carlosse / Aare Arula
Arula, Aare
2007-01-01
Vt. ka Tehnika dlja Vsehh nr. 3, lk. 26-27. 26. jaanuaril 1937 Tallinnast Monte Carlo tähesõidule startinud Karl Siitanit ja tema meeskonda ootasid ees seiklused, mis oleksid neile peaaegu elu maksnud
Aasta film - joonisfilm "Mont Blanc" / Verni Leivak
Leivak, Verni, 1966-
2002-01-01
Eesti Filmiajakirjanike Ühing andis aasta 2001 parima filmi tiitli Priit Tenderi joonisfilmile "Mont Blanc" : Eesti Joonisfilm 2001.Ka filmikriitikute eelistused kinodes ja televisioonis 2001. aastal näidatud filmide osas
Monte Carlo methods for particle transport
Haghighat, Alireza
2015-01-01
The Monte Carlo method has become the de facto standard in radiation transport. Although powerful, if not understood and used appropriately, the method can give misleading results. Monte Carlo Methods for Particle Transport teaches appropriate use of the Monte Carlo method, explaining the method's fundamental concepts as well as its limitations. Concise yet comprehensive, this well-organized text: * Introduces the particle importance equation and its use for variance reduction * Describes general and particle-transport-specific variance reduction techniques * Presents particle transport eigenvalue issues and methodologies to address these issues * Explores advanced formulations based on the author's research activities * Discusses parallel processing concepts and factors affecting parallel performance Featuring illustrative examples, mathematical derivations, computer algorithms, and homework problems, Monte Carlo Methods for Particle Transport provides nuclear engineers and scientists with a practical guide ...
Simulation and the Monte Carlo method
Rubinstein, Reuven Y
2016-01-01
Simulation and the Monte Carlo Method, Third Edition reflects the latest developments in the field and presents a fully updated and comprehensive account of the major topics that have emerged in Monte Carlo simulation since the publication of the classic First Edition over more than a quarter of a century ago. While maintaining its accessible and intuitive approach, this revised edition features a wealth of up-to-date information that facilitates a deeper understanding of problem solving across a wide array of subject areas, such as engineering, statistics, computer science, mathematics, and the physical and life sciences. The book begins with a modernized introduction that addresses the basic concepts of probability, Markov processes, and convex optimization. Subsequent chapters discuss the dramatic changes that have occurred in the field of the Monte Carlo method, with coverage of many modern topics including: Markov Chain Monte Carlo, variance reduction techniques such as the transform likelihood ratio...
Smart detectors for Monte Carlo radiative transfer
Baes, Maarten
2008-01-01
Many optimization techniques have been invented to reduce the noise that is inherent in Monte Carlo radiative transfer simulations. As the typical detectors used in Monte Carlo simulations do not take into account all the information contained in the impacting photon packages, there is still room to optimize this detection process and the corresponding estimate of the surface brightness distributions. We want to investigate how all the information contained in the distribution of impacting photon packages can be optimally used to decrease the noise in the surface brightness distributions and hence to increase the efficiency of Monte Carlo radiative transfer simulations. We demonstrate that the estimate of the surface brightness distribution in a Monte Carlo radiative transfer simulation is similar to the estimate of the density distribution in an SPH simulation. Based on this similarity, a recipe is constructed for smart detectors that take full advantage of the exact location of the impact of the photon pack...
Maurer, S M; Huberman, B; Maurer, Sebastian; Hogg, Tad; Huberman, Bernardo
2001-01-01
Quantum computation holds promise for the solution of many intractable problems. However, since many quantum algorithms are stochastic in nature they can only find the solution of hard problems probabilistically. Thus the efficiency of the algorithms has to be characterized both by the expected time to completion {\\it and} the associated variance. In order to minimize both the running time and its uncertainty, we show that portfolios of quantum algorithms analogous to those of finance can outperform single algorithms when applied to the NP-complete problems such as 3-SAT.
Gudder, Stanley P
2014-01-01
Quantum probability is a subtle blend of quantum mechanics and classical probability theory. Its important ideas can be traced to the pioneering work of Richard Feynman in his path integral formalism.Only recently have the concept and ideas of quantum probability been presented in a rigorous axiomatic framework, and this book provides a coherent and comprehensive exposition of this approach. It gives a unified treatment of operational statistics, generalized measure theory and the path integral formalism that can only be found in scattered research articles.The first two chapters survey the ne
Powell, John L
2015-01-01
Suitable for advanced undergraduates, this thorough text focuses on the role of symmetry operations and the essentially algebraic structure of quantum-mechanical theory. Based on courses in quantum mechanics taught by the authors, the treatment provides numerous problems that require applications of theory and serve to supplement the textual material.Starting with a historical introduction to the origins of quantum theory, the book advances to discussions of the foundations of wave mechanics, wave packets and the uncertainty principle, and an examination of the Schrödinger equation that includ
Lowe, John P
1993-01-01
Praised for its appealing writing style and clear pedagogy, Lowe's Quantum Chemistry is now available in its Second Edition as a text for senior undergraduate- and graduate-level chemistry students. The book assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry, thus enabling students to comprehend much of the current chemical literature in which quantum chemical methods or concepts are used as tools. The book begins with a six-chapter introduction of standard one-dimensional systems, the hydrogen atom,
Fateev, Evgeny G
2013-01-01
The principles of quantum motors based on Casimir platforms (thin-film nanostructures are at issue) are discussed in plain language. The generation of quantum propulsion is caused by the noncompensated integral action of virtual photon momenta upon a configuration unit cell in the platform. The cells in a Casimir platform should be situated in a certain order with optimal geometric parameters. The evaluation of the quantum propulsion shows that, for example, ten square meters of ideal Casimir platforms (it is a complex single-layer structure) could make Cheops pyramid move!
International Nuclear Information System (INIS)
This book, based on a thirty lecture course given to students at the beginning of their second year, covers the quantum mechanics required by physics undergraduates. Early chapters deal with wave mechanics, including a discussion of the energy states of the hydrogen atom. These are followed by a more formal development of the theory, leading to a discussion of some advanced applications and an introduction to the conceptual problems associated with quantum measurement theory. Emphasis is placed on the fundamentals of quantum mechanics. Problems are included at the end of each chapter. (U.K.)
Tsekov, R.
2012-01-01
The Brownian motion of a light quantum particle in a heavy classical gas is theoretically described and a new expression for the friction coefficient is obtained for arbitrary temperature. At zero temperature it equals to the de Broglie momentum of the mean free path divided by the mean free path. Alternatively, the corresponding mobility of the quantum particle in the classical gas is equal to the square of the mean free path divided by the Planck constant. The Brownian motion of a quantum p...
Institute of Scientific and Technical Information of China (English)
ZHOU Nan-run; GONG Li-hua; LIU Ye
2006-01-01
In this letter a cascade quantum teleportation scheme is proposed. The proposed scheme needs less local quantum operations than those of quantum multi-teleportation. A quantum teleportation scheme based on entanglement swapping is presented and compared with the cascade quantum teleportation scheme. Those two schemes can effectively teleport quantum information and extend the distance of quantum communication.
Quantum Computers and Quantum Computer Languages: Quantum Assembly Language and Quantum C
Blaha, Stephen
2002-01-01
We show a representation of Quantum Computers defines Quantum Turing Machines with associated Quantum Grammars. We then create examples of Quantum Grammars. Lastly we develop an algebraic approach to high level Quantum Languages using Quantum Assembly language and Quantum C language as examples.
Quantum Computers and Quantum Computer Languages: Quantum Assembly Language and Quantum C Language
Blaha, Stephen
2002-01-01
We show a representation of Quantum Computers defines Quantum Turing Machines with associated Quantum Grammars. We then create examples of Quantum Grammars. Lastly we develop an algebraic approach to high level Quantum Languages using Quantum Assembly language and Quantum C language as examples.
Monte Carlo simulation of granular fluids
Montanero, J. M.
2003-01-01
An overview of recent work on Monte Carlo simulations of a granular binary mixture is presented. The results are obtained numerically solving the Enskog equation for inelastic hard-spheres by means of an extension of the well-known direct Monte Carlo simulation (DSMC) method. The homogeneous cooling state and the stationary state reached using the Gaussian thermostat are considered. The temperature ratio, the fourth velocity moments and the velocity distribution functions are obtained for bot...
Quantum group gauge theory on quantum spaces
Brzezinski, Tomasz; Majid, Shahn
1992-01-01
We construct quantum group-valued canonical connections on quantum homogeneous spaces, including a q-deformed Dirac monopole on the quantum sphere of Podles quantum differential coming from the 3-D calculus of Woronowicz on $SU_q(2)$ . The construction is presented within the setting of a general theory of quantum principal bundles with quantum group (Hopf algebra) fiber, associated quantum vector bundles and connection one-forms. Both the base space (spacetime) and the total space are non-co...
Compressed Sensing Quantum Process Tomography for Superconducting Quantum Gates
Rodionov, Andrey
An important challenge in quantum information science and quantum computing is the experimental realization of high-fidelity quantum operations on multi-qubit systems. Quantum process tomography (QPT) is a procedure devised to fully characterize a quantum operation. We first present the results of the estimation of the process matrix for superconducting multi-qubit quantum gates using the full data set employing various methods: linear inversion, maximum likelihood, and least-squares. To alleviate the problem of exponential resource scaling needed to characterize a multi-qubit system, we next investigate a compressed sensing (CS) method for QPT of two-qubit and three-qubit quantum gates. Using experimental data for two-qubit controlled-Z gates, taken with both Xmon and superconducting phase qubits, we obtain estimates for the process matrices with reasonably high fidelities compared to full QPT, despite using significantly reduced sets of initial states and measurement configurations. We show that the CS method still works when the amount of data is so small that the standard QPT would have an underdetermined system of equations. We also apply the CS method to the analysis of the three-qubit Toffoli gate with simulated noise, and similarly show that the method works well for a substantially reduced set of data. For the CS calculations we use two different bases in which the process matrix is approximately sparse (the Pauli-error basis and the singular value decomposition basis), and show that the resulting estimates of the process matrices match with reasonably high fidelity. For both two-qubit and three-qubit gates, we characterize the quantum process by its process matrix and average state fidelity, as well as by the corresponding standard deviation defined via the variation of the state fidelity for different initial states. We calculate the standard deviation of the average state fidelity both analytically and numerically, using a Monte Carlo method. Overall
Quantum algorithmic information theory
Svozil, Karl
1995-01-01
The agenda of quantum algorithmic information theory, ordered `top-down,' is the quantum halting amplitude, followed by the quantum algorithmic information content, which in turn requires the theory of quantum computation. The fundamental atoms processed by quantum computation are the quantum bits which are dealt with in quantum information theory. The theory of quantum computation will be based upon a model of universal quantum computer whose elementary unit is a two-port interferometer capa...
Quantum Computational Complexity
Watrous, John
2008-01-01
This article surveys quantum computational complexity, with a focus on three fundamental notions: polynomial-time quantum computations, the efficient verification of quantum proofs, and quantum interactive proof systems. Properties of quantum complexity classes based on these notions, such as BQP, QMA, and QIP, are presented. Other topics in quantum complexity, including quantum advice, space-bounded quantum computation, and bounded-depth quantum circuits, are also discussed.
Classical and quantum information
Marinescu, Dan C
2011-01-01
A new discipline, Quantum Information Science, has emerged in the last two decades of the twentieth century at the intersection of Physics, Mathematics, and Computer Science. Quantum Information Processing is an application of Quantum Information Science which covers the transformation, storage, and transmission of quantum information; it represents a revolutionary approach to information processing. This book covers topics in quantum computing, quantum information theory, and quantum error correction, three important areas of quantum information processing. Quantum information theory an
Boninsegni, M.; Prokof'Ev, N. V.; Svistunov, B. V.
2006-09-01
A detailed description is provided of a new worm algorithm, enabling the accurate computation of thermodynamic properties of quantum many-body systems in continuous space, at finite temperature. The algorithm is formulated within the general path integral Monte Carlo (PIMC) scheme, but also allows one to perform quantum simulations in the grand canonical ensemble, as well as to compute off-diagonal imaginary-time correlation functions, such as the Matsubara Green function, simultaneously with diagonal observables. Another important innovation consists of the expansion of the attractive part of the pairwise potential energy into elementary (diagrammatic) contributions, which are then statistically sampled. This affords a complete microscopic account of the long-range part of the potential energy, while keeping the computational complexity of all updates independent of the size of the simulated system. The computational scheme allows for efficient calculations of the superfluid fraction and off-diagonal correlations in space-time, for system sizes which are orders of magnitude larger than those accessible to conventional PIMC. We present illustrative results for the superfluid transition in bulk liquid He4 in two and three dimensions, as well as the calculation of the chemical potential of hcp He4 .
International Nuclear Information System (INIS)
A detailed description is provided of a new worm algorithm, enabling the accurate computation of thermodynamic properties of quantum many-body systems in continuous space, at finite temperature. The algorithm is formulated within the general path integral Monte Carlo (PIMC) scheme, but also allows one to perform quantum simulations in the grand canonical ensemble, as well as to compute off-diagonal imaginary-time correlation functions, such as the Matsubara Green function, simultaneously with diagonal observables. Another important innovation consists of the expansion of the attractive part of the pairwise potential energy into elementary (diagrammatic) contributions, which are then statistically sampled. This affords a complete microscopic account of the long-range part of the potential energy, while keeping the computational complexity of all updates independent of the size of the simulated system. The computational scheme allows for efficient calculations of the superfluid fraction and off-diagonal correlations in space-time, for system sizes which are orders of magnitude larger than those accessible to conventional PIMC. We present illustrative results for the superfluid transition in bulk liquid 4He in two and three dimensions, as well as the calculation of the chemical potential of hcp 4He
Ladd, Thaddeus D; Laflamme, Raymond; Nakamura, Yasunobu; Monroe, Christopher; O'Brien, Jeremy L; 10.1038/nature08812
2010-01-01
Quantum mechanics---the theory describing the fundamental workings of nature---is famously counterintuitive: it predicts that a particle can be in two places at the same time, and that two remote particles can be inextricably and instantaneously linked. These predictions have been the topic of intense metaphysical debate ever since the theory's inception early last century. However, supreme predictive power combined with direct experimental observation of some of these unusual phenomena leave little doubt as to its fundamental correctness. In fact, without quantum mechanics we could not explain the workings of a laser, nor indeed how a fridge magnet operates. Over the last several decades quantum information science has emerged to seek answers to the question: can we gain some advantage by storing, transmitting and processing information encoded in systems that exhibit these unique quantum properties? Today it is understood that the answer is yes. Many research groups around the world are working towards one ...
Peterson, Ivars
1989-01-01
An analogy from the game of baseball can be used to examine the philosophy involved in statistics surrounding quantum mechanical events. The "Strong Baseball Principle" is proposed and discussed. (CW)
Buhrman, H; Watrous, J; De Wolf, R; Buhrman, Harry; Cleve, Richard; Watrous, John; Wolf, Ronald de
2001-01-01
Classical fingerprinting associates with each string a shorter string (its fingerprint), such that, with high probability, any two distinct strings can be distinguished by comparing their fingerprints alone. The fingerprints can be exponentially smaller than the original strings if the parties preparing the fingerprints share a random key, but not if they only have access to uncorrelated random sources. In this paper we show that fingerprints consisting of quantum information can be made exponentially smaller than the original strings without any correlations or entanglement between the parties: we give a scheme where the quantum fingerprints are exponentially shorter than the original strings and we give a test that distinguishes any two unknown quantum fingerprints with high probability. Our scheme implies an exponential quantum/classical gap for the equality problem in the simultaneous message passing model of communication complexity. We optimize several aspects of our scheme.
Mershin, A; Skoulakis, E M C
2000-01-01
In order to create a novel model of memory and brain function, we focus our approach on the sub-molecular (electron), molecular (tubulin) and macromolecular (microtubule) components of the neural cytoskeleton. Due to their size and geometry, these systems may be approached using the principles of quantum physics. We identify quantum-physics derived mechanisms conceivably underlying the integrated yet differentiated aspects of memory encoding/recall as well as the molecular basis of the engram. We treat the tubulin molecule as the fundamental computation unit (qubit) in a quantum-computational network that consists of microtubules (MTs), networks of MTs and ultimately entire neurons and neural networks. We derive experimentally testable predictions of our quantum brain hypothesis and perform experiments on these.
Kellerer, Aglae
2014-01-01
In the 20th century, quantum mechanics connected the particle and wave concepts of light and thereby made mechanisms accessible that had never been imagined before. Processes such as stimulated emission and quantum entanglement have revolutionized modern technology. But even though astronomical observations rely on novel technologies, the optical layout of telescopes has fundamentally remained unchanged. While there is no doubt that Huyghens and Newton would be astounded by the size of our modern telescopes, they would nevertheless understand their optical design. The time may now have come to consider quantum telescopes, that make use of the fundamental scientific changes brought along by quantum mechanics. While one aim is to entertain our reader, our main purpose is to explore the possible future evolution of telescopes.
Sergi, Alessandro
2009-01-01
A critical assessment of the recent developments of molecular biology is presented. The thesis that they do not lead to a conceptual understanding of life and biological systems is defended. Maturana and Varela's concept of autopoiesis is briefly sketched and its logical circularity avoided by postulating the existence of underlying {\\it living processes}, entailing amplification from the microscopic to the macroscopic scale, with increasing complexity in the passage from one scale to the other. Following such a line of thought, the currently accepted model of condensed matter, which is based on electrostatics and short-ranged forces, is criticized. It is suggested that the correct interpretation of quantum dispersion forces (van der Waals, hydrogen bonding, and so on) as quantum coherence effects hints at the necessity of including long-ranged forces (or mechanisms for them) in condensed matter theories of biological processes. Some quantum effects in biology are reviewed and quantum mechanics is acknowledge...
CERN Bulletin
2013-01-01
On April Fools' Day, CERN Quantum Diaries blogger Pauline Gagnon held a giveaway of microscopic proportion. Up for grabs? Ten Higgs bosons, courtesy of CERN. Pauline announced the winners last week; let's see what they'll really be getting in the mail... Custom-made Particle Zoo Higgs bosons were sent out to the winners. Read more about the prize in the Quantum Diaries post "Higgs boson lottery: when CERN plays April Fools' jokes".
Mazilu, Michael
2015-01-01
The electromagnetic momentum transferred transfered to scattering particles is proportional to the intensity of the incident fields, however, the momentum of single photons ($\\hbar k$) does not naturally appear in these classical expressions. Here, we discuss an alternative to Maxwell's stress tensor that renders the classical electromagnetic field momentum compatible to the quantum mechanical one. This is achieved through the introduction of the quantum conversion which allows the transformation, including units, of the classical fields to wave-function equivalent fields.
DEFF Research Database (Denmark)
Andersen, Ulrik Lund
2013-01-01
Further sensitivity improvements are required before advanced optical interferometers will be able to measure gravitational waves. A team has now shown that introducing quantum squeezing of light may help to detect these elusive waves.......Further sensitivity improvements are required before advanced optical interferometers will be able to measure gravitational waves. A team has now shown that introducing quantum squeezing of light may help to detect these elusive waves....
Fuchs, Christopher A
2009-01-01
This pseudo-paper consists of excerpts drawn from two of my quantum-email samizdats. Section 1 draws a picture of a physical world whose essence is ``Darwinism all the way down.'' Section 2 outlines how quantum theory should be viewed in light of this, i.e., as being an expression of probabilism (in Bruno de Finetti or Richard Jeffrey's sense) all the way back up. Section 3 describes how the idea of ``identical'' quantum measurement outcomes, though sounding atomistic in character, nonetheless meshes well with a Jamesian style ``radical pluralism.'' Sections 4 and 5 further detail how quantum theory should not be viewed so much as a ``theory of the world,'' but rather as a theory of decision-making for agents immersed within a world of a particular character--the quantum world. Finally, Sections 6 and 7 attempt to sketch the very positive sense in which quantum theory is incomplete, but still just as complete is it can be. In total, I hope these heady speculations convey some of the excitement and potential I...
Quantum Computation and Quantum Spin Dynamics
Raedt, Hans De; Michielsen, Kristel; Hams, Anthony; Miyashita, Seiji; Saito, Keiji
2001-01-01
We analyze the stability of quantum computations on physically realizable quantum computers by simulating quantum spin models representing quantum computer hardware. Examples of logically identical implementations of the controlled-NOT operation are used to demonstrate that the results of a quantum
Quantum Central Processing Unit and Quantum Algorithm
Institute of Scientific and Technical Information of China (English)
王安民
2002-01-01
Based on a scalable and universal quantum network, quantum central processing unit, proposed in our previous paper [Chin. Phys. Left. 18 (2001)166], the whole quantum network for the known quantum algorithms,including quantum Fourier transformation, Shor's algorithm and Grover's algorithm, is obtained in a unitied way.
Quantum Geometry and Quantum Gravity
Barbero González, Jesús Fernando
2008-01-01
The purpose of this contribution is to give an introduction to quantum geometry and loop quantum gravity for a wide audience of both physicists and mathematicians. From a physical point of view the emphasis will be on conceptual issues concerning the relationship of the formalism with other more traditional approaches inspired in the treatment of the fundamental interactions in the standard model. Mathematically I will pay special attention to functional analytic issues, the construction of t...
Louis, T. T. L.; Siegel, Edward Carl-Ludwig; Young, Frederic; Smith, Adolph
2013-03-01
Dynamics vs usual by-rote kinematics treatment/lack of understanding, via Siegel[AIP Shock-Physics Confs. Chicago(2011); Seattle(2013)] simple classical-mechanics/dynamics simple-insights]-Panofsky-Phillips[E&M (1960s)],of Monte Carlo[Kaplan et.al.[PRL 107, 201601 (11)]:'''Noise', Sign-Problems & Statistics'']-simulations' {Hamersley-Handscombe, Monte Carlo Methods, Methuen(64-75)}``noises'' power-spectra{SEMINAL Montroll [(60s-80s)}-Boccara[ ``Modeling'' ``Complex''-Sys.(02)-ch.-8/p.-311]-West et.al.[Physics of Fractal-Operators, Springer(00)]-Shlesinger-Lindenberg-Handel-van Vliet-Jonscher-Ngai-...-Siegel[Schrodinger Symp., Imperial-College (1987);Copenhagen-Onterp. 50-Yrs. After Como-Lect.,Symp.Fdns.Mod.Phys., Joensu(87)]}, in the light of Siegel[MRS Fall-Mtgs. Boston: Symp. Fractals(89)-5-papers!!!; Symp. Scaling(90); Symp.Transport in Geometric-Constraints(90)] power-law decay algebraicity vs. white/flat/functionless [analogous to Fokker-Planck-eqn. two-terms Dichotomy, relatively: static/non-diffusive vs diffusive!!!] but dimensionality-dependence: first-odd-integer Z vs. first-even-integer Z: 2-D bulk-region -area - dominated constant
Supersymmetry, quantum gauge anomalies and generalized Chern-Simons terms in chiral gauge theory
Energy Technology Data Exchange (ETDEWEB)
Schmidt, Torsten
2009-05-13
The purpose of this thesis is to investigate the interplay of anomaly cancellation and generalized Chern-Simons terms in four-dimensional chiral gauge theory. We start with a detailed discussion of generalized Chern-Simons terms with the canellation of anomalies via the Green-Schwarz mechanism. With this at hand, we investigate the situation in general N=1 supersymmetric field theories with generalized Chern-Simons terms. Two simple consistency conditions are shown to encode strong constraints on the allowed anomalies for different types of gauge groups. In one major part of this thesis we are going to display to what extent one has to modify the existing formalism in order to allow for the cancellation of quantum gauge anomalies via the Green-Schwarz mechanism. At the end of this thesis we comment on a puzzle in the literature on supersymmetric field theories with massive tensor fields. The potential contains a term that does not arise from eliminating an auxiliary field. We clarify the origin of this term and display the relation to standard D-term potential. In an appendix it is explicitly shown how these low energy effective actions might be connected to the formulation of four-dimensional gauge theories discussed at earlier stages of this thesis. (orig.)
On the connection between Hamilton and Lagrange formalism in quantum field theory
Villalba-Chávez, Selym; Alkofer, Reinhard; Schwenzer, Kai
2010-08-01
The connection between the Hamilton and the standard Lagrange formalism is established for a generic quantum field theory with vanishing vacuum expectation values of the fundamental fields. The effective actions in both formalisms are the same if and only if the fundamental fields and the momentum fields are related by the stationarity condition. These momentum fields in general differ from the canonical fields as defined via the effective action. By means of functional methods a systematic procedure is presented to identify the full correlation functions, which depend on the momentum fields, as functionals of those usually appearing in the standard Lagrange formalism. Whereas Lagrange correlation functions can be decomposed into tree diagrams, the decomposition of Hamilton correlation functions involves loop corrections similar to those arising in n-particle effective actions. To demonstrate the method we derive for theories with linearized interactions the propagators of composite auxiliary fields and the ones of the fundamental degrees of freedom. The formalism is then utilized in the case of Coulomb gauge Yang-Mills theory for which the relations between the two-point correlation functions of the transversal and longitudinal components of the conjugate momentum to the ones of the gauge field are given.
Supersymmetry, quantum gauge anomalies and generalized Chern-Simons terms in chiral gauge theory
International Nuclear Information System (INIS)
The purpose of this thesis is to investigate the interplay of anomaly cancellation and generalized Chern-Simons terms in four-dimensional chiral gauge theory. We start with a detailed discussion of generalized Chern-Simons terms with the canellation of anomalies via the Green-Schwarz mechanism. With this at hand, we investigate the situation in general N=1 supersymmetric field theories with generalized Chern-Simons terms. Two simple consistency conditions are shown to encode strong constraints on the allowed anomalies for different types of gauge groups. In one major part of this thesis we are going to display to what extent one has to modify the existing formalism in order to allow for the cancellation of quantum gauge anomalies via the Green-Schwarz mechanism. At the end of this thesis we comment on a puzzle in the literature on supersymmetric field theories with massive tensor fields. The potential contains a term that does not arise from eliminating an auxiliary field. We clarify the origin of this term and display the relation to standard D-term potential. In an appendix it is explicitly shown how these low energy effective actions might be connected to the formulation of four-dimensional gauge theories discussed at earlier stages of this thesis. (orig.)
Quantum Physics for Beginners.
Strand, J.
1981-01-01
Suggests a new approach for teaching secondary school quantum physics. Reviews traditional approaches and presents some characteristics of the three-part "Quantum Physics for Beginners" project, including: quantum physics, quantum mechanics, and a short historical survey. (SK)
BITLLES: Electron Transport Simulation with Quantum Trajectories
Albareda, Guillermo; Benali, Abdelilah; Alarcón, Alfonso; Moises, Simeon; Oriols, Xavier
2016-01-01
After the seminal work of R. Landauer in 1957 relating the electrical resistance of a conductor to its scattering properties, much progress has been made in our ability to predict the performance of electron devices in the DC (stationary) regime. Computational tools to describe their dynamical behavior (including the AC, transient and noise performance), however, are far from being as trustworthy as would be desired by the electronic industry. While there is no fundamental limitation to correctly modeling the high-frequency quantum transport and its fluctuations, certainly more careful attention must be paid to delicate issues such as overall charge neutrality, total current conservation, or the back action of the measuring apparatus. In this review, we will show how the core ideas behind the Bohmian formulation of quantum mechanics can be exploited to design an efficient Monte Carlo algorithm that provides a quantitative description of electron transport in open quantum systems. By making the most of traject...
The Nonperturbative Quantum de Sitter Universe
Ambjørn, Jan; Jurkiewicz, J; Loll, R
2008-01-01
The dynamical generation of a four-dimensional classical universe from nothing but fundamental quantum excitations at the Planck scale is a long-standing challenge to theoretical physicists. A candidate theory of quantum gravity which achieves this goal without invoking exotic ingredients or excessive fine-tuning is based on the nonperturbative and background-independent technique of Causal Dynamical Triangulations. We demonstrate in detail how in this approach a macroscopic de Sitter universe, accompanied by small quantum fluctuations, emerges from the full gravitational path integral, and how the effective action determining its dynamics can be reconstructed uniquely from Monte Carlo data. We also provide evidence that it may be possible to penetrate to the sub-Planckian regime, where the Planck length is large compared to the lattice spacing of the underlying regularization of geometry.
Schieve, William C.; Horwitz, Lawrence P.
2009-04-01
1. Foundations of quantum statistical mechanics; 2. Elementary examples; 3. Quantum statistical master equation; 4. Quantum kinetic equations; 5. Quantum irreversibility; 6. Entropy and dissipation: the microscopic theory; 7. Global equilibrium: thermostatics and the microcanonical ensemble; 8. Bose-Einstein ideal gas condensation; 9. Scaling, renormalization and the Ising model; 10. Relativistic covariant statistical mechanics of many particles; 11. Quantum optics and damping; 12. Entanglements; 13. Quantum measurement and irreversibility; 14. Quantum Langevin equation: quantum Brownian motion; 15. Linear response: fluctuation and dissipation theorems; 16. Time dependent quantum Green's functions; 17. Decay scattering; 18. Quantum statistical mechanics, extended; 19. Quantum transport with tunneling and reservoir ballistic transport; 20. Black hole thermodynamics; Appendix; Index.
Development of Monte Carlo depletion code MCDEP
Energy Technology Data Exchange (ETDEWEB)
Kim, K. S.; Kim, K. Y.; Lee, J. C.; Ji, S. K. [KAERI, Taejon (Korea, Republic of)
2003-07-01
Monte Carlo neutron transport calculation has been used to obtain a reference solution in reactor physics analysis. The typical and widely-used Monte Carlo transport code is MCNP (Monte Carlo N-Particle Transport Code) developed in Los Alamos National Laboratory. The drawbacks of Monte-Carlo transport codes are the lacks of the capacities for the depletion and temperature dependent calculations. In this research we developed MCDEP (Monte Carlo Depletion Code Package) using MCNP with the capacity of the depletion calculation. This code package is the integration of MCNP and depletion module of ORIGEN-2 using the matrix exponential method. This code package enables the automatic MCNP and depletion calculations only with the initial MCNP and MCDEP inputs prepared by users. Depletion chains were simplified for the efficiency of computing time and the treatment of short-lived nuclides without cross section data. The results of MCDEP showed that the reactivity and pin power distributions for the PWR fuel pins and assemblies are consistent with those of CASMO-3 and HELIOS.
Vectorizing the Monte Carlo algorithm for lattice gauge theory calculations on the CDC cyber 205
Barkai, D.; Moriarty, K. J. M.
1982-06-01
Lattice gauge theory is a technique for studying quantum field theory free of divergences. All the Monte Carlo computer calculations up to now have been performed on scalar machines. A technique has been developed for effectively vectorizing this class of Monte Carlo problems. The key for vectorizing is in finding groups in finding groups of points on the space-time lattice which are independent of each other. This requires a particular ordering of points along diagonals. A technique for matrix multiply is used which enables one to get the whole of the result matrix in one pass. The CDC CYBER 205 is most suitable for this class of problems using random "index-lists" (arising from the ordering algorithm and the use of random numbers) due to the hardware implementation of "GATHER" and "SCATTER" operations performing at a streaming-rate. A preliminary implementation of this method has executed 5 times faster than on the CDC 7600 system.
Study of nuclear pairing with Configuration-Space Monte-Carlo approach
Lingle, Mark
2015-01-01
Pairing correlations in nuclei play a decisive role in determining nuclear drip-lines, binding energies, and many collective properties. In this work a new Configuration-Space Monte-Carlo (CSMC) method for treating nuclear pairing correlations is developed, implemented, and demonstrated. In CSMC the Hamiltonian matrix is stochastically generated in Krylov subspace, resulting in the Monte-Carlo version of Lanczos-like diagonalization. The advantages of this approach over other techniques are discussed; the absence of the fermionic sign problem, probabilistic interpretation of quantum-mechanical amplitudes, and ability to handle truly large-scale problems with defined precision and error control, are noteworthy merits of CSMC. The features of our CSMC approach are shown using models and realistic examples. Special attention is given to difficult limits: situations with non-constant pairing strengths, cases with nearly degenerate excited states, limits when pairing correlations in finite systems are weak, and pr...
Quantum Technology: The Second Quantum Revolution
Dowling, Jonathan P.; Milburn, Gerard J.
2002-01-01
We are currently in the midst of a second quantum revolution. The first quantum revolution gave us new rules that govern physical reality. The second quantum revolution will take these rules and use them to develop new technologies. In this review we discuss the principles upon which quantum technology is based and the tools required to develop it. We discuss a number of examples of research programs that could deliver quantum technologies in coming decades including; quantum information tech...
International Nuclear Information System (INIS)
It is impossible to make perfect copies or 'clones' of unknown quantum states, but approximate copies could still have many uses in quantum computing. A computer is a physical device that consists of components that are all subject to the laws of physics. Since computers deal exclusively in information, there is a close connection between information and physical systems. But what happens if the components inside the computer become so small that they must be described by quantum mechanics rather than classical physics? The seemingly unstoppable decrease in the size of transistors and other components will force the computer industry to confront this question in the near future. However, a small band of far-sighted physicists has been thinking about these problems for almost two decades. Starting with the work of Paul Benioff, Richard Feynman, David Deutsch and Charles Bennett in the mid-1980s, the field of 'quantum information' has grown to become one of the most exciting areas of modern physics. These early pioneers realized that the representation of information by quantum systems, such as single electrons or photons, was an opportunity rather than a problem. (U.K.)
Energy Technology Data Exchange (ETDEWEB)
Reinhard, Friedemann [Universitaet Stuttgart (Germany). 3. Physikalisches Institut
2010-07-01
Quantum minigolf is a virtual-reality computer game visualizing quantum mechanics. The rules are the same as for the classical game minigolf, the goal being to kick a ball such that it crosses an obstacle course and runs into a hole. The ball, however, follows the laws of quantum mechanics: It can be at several places at once or tunnel through obstacles. To know whether the ball has reached the goal, the player has to perform a position measurement, which converts the ball into a classical object and fixes its position. But quantum mechanics is indeterministic: There is always a chance to lose, even for Tiger Woods. Technically, the obstacle course and the ball are projected onto the floor by a video projector. The position of the club is tracked by an infrared marker, similar as in Nintendo's Wii console. The whole setup is portable and the software has been published under the GPL license on www.quantum-minigolf.org.
A strategy for quantum algorithm design assisted by machine learning
International Nuclear Information System (INIS)
We propose a method for quantum algorithm design assisted by machine learning. The method uses a quantum–classical hybrid simulator, where a ‘quantum student’ is being taught by a ‘classical teacher’. In other words, in our method, the learning system is supposed to evolve into a quantum algorithm for a given problem, assisted by a classical main-feedback system. Our method is applicable for designing quantum oracle-based algorithms. We chose, as a case study, an oracle decision problem, called a Deutsch–Jozsa problem. We showed by using Monte Carlo simulations that our simulator can faithfully learn a quantum algorithm for solving the problem for a given oracle. Remarkably, the learning time is proportional to the square root of the total number of parameters, rather than showing the exponential dependence found in the classical machine learning-based method. (paper)
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.)
Historical remarks on exponential product and quantum analysis
Energy Technology Data Exchange (ETDEWEB)
Suzuki, Masuo [Computational Astrophysics Laboratory, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan)
2015-03-10
The exponential product formula [1, 2] was substantially introduced in physics by the present author [2]. Its systematic applications to quantum Monte Carlo Methods [3] were preformed [4, 5] first in 1977. Many interesting applications [6] of the quantum-classical correspondence (namely S-T transformation) have been reported. Systematic higher-order decomposition formulae were also discovered by the present author [7-11], using the recursion scheme [7, 9]. Physically speaking, these exponential product formulae play a conceptual role of separation of procedures [3,14]. Mathematical aspects of these formulae have been integrated in quantum analysis [15], in which non-commutative differential calculus is formulated and a general quantum Taylor expansion formula is given. This yields many useful operator expansion formulae such as the Feynman expansion formula and the resolvent expansion. Irreversibility and entropy production are also studied using quantum analysis [15].
Quantum group gauge theory on quantum spaces
International Nuclear Information System (INIS)
We construct quantum group-valued canonical connections on quantum homogeneous spaces, including a q-deformed Dirac monopole on the quantum sphere of Podles quantum differential coming from the 3-D calculus of Woronowicz on SUq(2). The construction is presented within the setting of a general theory of quantum principal bundles with quantum group (Hopf algebra) fiber, associated quantum vector bundles and connection one-forms. Both the base space (spacetime) and the total space are non-commutative algebras (quantum spaces). (orig.)
Monte Carlo strategies in scientific computing
Liu, Jun S
2008-01-01
This paperback edition is a reprint of the 2001 Springer edition This book provides a self-contained and up-to-date treatment of the Monte Carlo method and develops a common framework under which various Monte Carlo techniques can be "standardized" and compared Given the interdisciplinary nature of the topics and a moderate prerequisite for the reader, this book should be of interest to a broad audience of quantitative researchers such as computational biologists, computer scientists, econometricians, engineers, probabilists, and statisticians It can also be used as the textbook for a graduate-level course on Monte Carlo methods Many problems discussed in the alter chapters can be potential thesis topics for masters’ or PhD students in statistics or computer science departments Jun Liu is Professor of Statistics at Harvard University, with a courtesy Professor appointment at Harvard Biostatistics Department Professor Liu was the recipient of the 2002 COPSS Presidents' Award, the most prestigious one for sta...
CosmoPMC: Cosmology Population Monte Carlo
Kilbinger, Martin; Cappe, Olivier; Cardoso, Jean-Francois; Fort, Gersende; Prunet, Simon; Robert, Christian P; Wraith, Darren
2011-01-01
We present the public release of the Bayesian sampling algorithm for cosmology, CosmoPMC (Cosmology Population Monte Carlo). CosmoPMC explores the parameter space of various cosmological probes, and also provides a robust estimate of the Bayesian evidence. CosmoPMC is based on an adaptive importance sampling method called Population Monte Carlo (PMC). Various cosmology likelihood modules are implemented, and new modules can be added easily. The importance-sampling algorithm is written in C, and fully parallelised using the Message Passing Interface (MPI). Due to very little overhead, the wall-clock time required for sampling scales approximately with the number of CPUs. The CosmoPMC package contains post-processing and plotting programs, and in addition a Monte-Carlo Markov chain (MCMC) algorithm. The sampling engine is implemented in the library pmclib, and can be used independently. The software is available for download at http://www.cosmopmc.info.
SPQR: a Monte Carlo reactor kinetics code
International Nuclear Information System (INIS)
The SPQR Monte Carlo code has been developed to analyze fast reactor core accident problems where conventional methods are considered inadequate. The code is based on the adiabatic approximation of the quasi-static method. This initial version contains no automatic material motion or feedback. An existing Monte Carlo code is used to calculate the shape functions and the integral quantities needed in the kinetics module. Several sample problems have been devised and analyzed. Due to the large statistical uncertainty associated with the calculation of reactivity in accident simulations, the results, especially at later times, differ greatly from deterministic methods. It was also found that in large uncoupled systems, the Monte Carlo method has difficulty in handling asymmetric perturbations
Exner, Pavel
2015-01-01
This monograph explains the theory of quantum waveguides, that is, dynamics of quantum particles confined to regions in the form of tubes, layers, networks, etc. The focus is on relations between the confinement geometry on the one hand and the spectral and scattering properties of the corresponding quantum Hamiltonians on the other. Perturbations of such operators, in particular, by external fields are also considered. The volume provides a unique summary of twenty five years of research activity in this area and indicates ways in which the theory can develop further. The book is fairly self-contained. While it requires some broader mathematical physics background, all the basic concepts are properly explained and proofs of most theorems are given in detail, so there is no need for additional sources. Without a parallel in the literature, the monograph by Exner and Kovarik guides the reader through this new and exciting field.
Yoshida, Z
2016-01-01
Quantum systems often exhibit fundamental incapability to entertain vortex. The Meissner effect, a complete expulsion of the magnetic field (the electromagnetic vorticity), for instance, is taken to be the defining attribute of the superconducting state. Superfluidity is another, close-parallel example; fluid vorticity can reside only on topological defects with a limited (quantized) amount. Recent developments in the Bose-Einstein condensates produced by particle traps further emphasize this characteristic. We show that the challenge of imparting vorticity to a quantum fluid can be met through a nonlinear mechanism operating in a hot fluid corresponding to a thermally modified Pauli-Schroedinger spinor field. In a simple field-free model, we show that the thermal effect, represented by a nonlinear, non-Hermitian Hamiltonian, in conjunction with spin vorticity, leads to new interesting quantum states; a spiral solution is explicitly worked out.
Ranchin, André
2016-01-01
We introduce a new board game based on the ancient Chinese game of Go (Weiqi, Igo, Baduk). The key difference from the original game is that players no longer alternatively play single stones on the board but instead they take turns placing pairs of entangled go stones. A phenomenon of quantum-like collapse occurs when a stone is placed in an intersection directly adjacent to one or more other stones. For each neighboring stone in an entangled pair, each player then chooses which stone of the pair is kept on the board and which stone is removed. The aim of the game is still to surround more territory than the opponent and as the number of stones increases, all the entangled pairs of stones eventually reduce to single stones. Quantum Go provides an interesting and tangible illustration of quantum concepts such as superposition, entanglement and collapse.
Barbara, Bernard; Sawatzky, G; Stamp, P. C. E
2008-01-01
This book is based on some of the lectures during the Pacific Institute of Theoretical Physics (PITP) summer school on "Quantum Magnetism", held during June 2006 in Les Houches, in the French Alps. The school was funded jointly by NATO, the CNRS, and PITP, and entirely organized by PITP. Magnetism is a somewhat peculiar research field. It clearly has a quantum-mechanical basis – the microsopic exchange interactions arise entirely from the exclusion principle, in conjunction with respulsive interactions between electrons. And yet until recently the vast majority of magnetism researchers and users of magnetic phenomena around the world paid no attention to these quantum-mechanical roots. Thus, eg., the huge ($400 billion per annum) industry which manufactures hard discs, and other components in the information technology sector, depends entirely on room-temperature properties of magnets - yet at the macroscopic or mesoscopic scales of interest to this industry, room-temperature magnets behave entirely classic...
Rae, Alastair I M
2007-01-01
PREFACESINTRODUCTION The Photoelectric Effect The Compton Effect Line Spectra and Atomic Structure De Broglie Waves Wave-Particle Duality The Rest of This Book THE ONE-DIMENSIONAL SCHRÖDINGER EQUATIONS The Time-Dependent Schrödinger Equation The Time-Independent Schrödinger Equation Boundary ConditionsThe Infinite Square Well The Finite Square Well Quantum Mechanical Tunneling The Harmonic Oscillator THE THREE-DIMENSIONAL SCHRÖDINGER EQUATIONS The Wave Equations Separation in Cartesian Coordinates Separation in Spherical Polar Coordinates The Hydrogenic Atom THE BASIC POSTULATES OF QUANTUM MEC
Bohm, David
1951-01-01
This superb text by David Bohm, formerly Princeton University and Emeritus Professor of Theoretical Physics at Birkbeck College, University of London, provides a formulation of the quantum theory in terms of qualitative and imaginative concepts that have evolved outside and beyond classical theory. Although it presents the main ideas of quantum theory essentially in nonmathematical terms, it follows these with a broad range of specific applications that are worked out in considerable mathematical detail. Addressed primarily to advanced undergraduate students, the text begins with a study of t
Zagoskin, Alexandre
2015-01-01
Written by Dr Alexandre Zagoskin, who is a Reader at Loughborough University, Quantum Mechanics: A Complete Introduction is designed to give you everything you need to succeed, all in one place. It covers the key areas that students are expected to be confident in, outlining the basics in clear jargon-free English, and then providing added-value features like summaries of key ideas, and even lists of questions you might be asked in your exam. The book uses a structure that is designed to make quantum physics as accessible as possible - by starting with its similarities to Newtonian physics, ra
Zizzi, Paola; Cardone, Fabio
2010-01-01
We consider the theoretical setting of a superfluid like 3He in a rotating container, which is set between the two layers of a type-II superconductor. We describe the superfluid vortices as a 2-dimensional Ising-like model on a triangular lattice in presence of local magnetic fields. The interaction term of the superfluid vortices with the Abrikosov vortices of the superconductor appears then as a symmetry breaking term in the free energy. Such a term gives a higher probability of quantum tunnelling across the potential barrier for bubbles nucleation, thus favouring quantum cavitation.
Lowe, John P
2006-01-01
Lowe's new edition assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry. It can serve as a primary text in quantum chemistry courses, and enables students and researchers to comprehend the current literature. This third edition has been thoroughly updated and includes numerous new exercises to facilitate self-study and solutions to selected exercises.* Assumes little initial mathematical or physical sophistication, developing insights and abilities in the context of actual problems* Provides thorough treatment
Geodesic Monte Carlo on Embedded Manifolds.
Byrne, Simon; Girolami, Mark
2013-12-01
Markov chain Monte Carlo methods explicitly defined on the manifold of probability distributions have recently been established. These methods are constructed from diffusions across the manifold and the solution of the equations describing geodesic flows in the Hamilton-Jacobi representation. This paper takes the differential geometric basis of Markov chain Monte Carlo further by considering methods to simulate from probability distributions that themselves are defined on a manifold, with common examples being classes of distributions describing directional statistics. Proposal mechanisms are developed based on the geodesic flows over the manifolds of support for the distributions, and illustrative examples are provided for the hypersphere and Stiefel manifold of orthonormal matrices. PMID:25309024
Monte Carlo dose computation for IMRT optimization*
Laub, W.; Alber, M.; Birkner, M.; Nüsslin, F.
2000-07-01
A method which combines the accuracy of Monte Carlo dose calculation with a finite size pencil-beam based intensity modulation optimization is presented. The pencil-beam algorithm is employed to compute the fluence element updates for a converging sequence of Monte Carlo dose distributions. The combination is shown to improve results over the pencil-beam based optimization in a lung tumour case and a head and neck case. Inhomogeneity effects like a broader penumbra and dose build-up regions can be compensated for by intensity modulation.
Monte Carlo simulation of granular fluids
Montanero, J M
2003-01-01
An overview of recent work on Monte Carlo simulations of a granular binary mixture is presented. The results are obtained numerically solving the Enskog equation for inelastic hard-spheres by means of an extension of the well-known direct Monte Carlo simulation (DSMC) method. The homogeneous cooling state and the stationary state reached using the Gaussian thermostat are considered. The temperature ratio, the fourth velocity moments and the velocity distribution functions are obtained for both cases. The shear viscosity characterizing the momentum transport in the thermostatted case is calculated as well. The simulation results are compared with analytical predictions showing an excellent agreement.
Monte carlo simulations of organic photovoltaics.
Groves, Chris; Greenham, Neil C
2014-01-01
Monte Carlo simulations are a valuable tool to model the generation, separation, and collection of charges in organic photovoltaics where charges move by hopping in a complex nanostructure and Coulomb interactions between charge carriers are important. We review the Monte Carlo techniques that have been applied to this problem, and describe the results of simulations of the various recombination processes that limit device performance. We show how these processes are influenced by the local physical and energetic structure of the material, providing information that is useful for design of efficient photovoltaic systems.
Monte Carlo dose distributions for radiosurgery
Energy Technology Data Exchange (ETDEWEB)
Perucha, M.; Leal, A.; Rincon, M.; Carrasco, E. [Sevilla Univ. (Spain). Dept. Fisiologia Medica y Biofisica; Sanchez-Doblado, F. [Sevilla Univ. (Spain). Dept. Fisiologia Medica y Biofisica]|[Hospital Univ. Virgen Macarena, Sevilla (Spain). Servicio de Oncologia Radioterapica; Nunez, L. [Clinica Puerta de Hierro, Madrid (Spain). Servicio de Radiofisica; Arrans, R.; Sanchez-Calzado, J.A.; Errazquin, L. [Hospital Univ. Virgen Macarena, Sevilla (Spain). Servicio de Oncologia Radioterapica; Sanchez-Nieto, B. [Royal Marsden NHS Trust (United Kingdom). Joint Dept. of Physics]|[Inst. of Cancer Research, Sutton, Surrey (United Kingdom)
2001-07-01
The precision of Radiosurgery Treatment planning systems is limited by the approximations of their algorithms and by their dosimetrical input data. This fact is especially important in small fields. However, the Monte Carlo methods is an accurate alternative as it considers every aspect of particle transport. In this work an acoustic neurinoma is studied by comparing the dose distribution of both a planning system and Monte Carlo. Relative shifts have been measured and furthermore, Dose-Volume Histograms have been calculated for target and adjacent organs at risk. (orig.)
Monte Carlo simulation of neutron scattering instruments
International Nuclear Information System (INIS)
A library of Monte Carlo subroutines has been developed for the purpose of design of neutron scattering instruments. Using small-angle scattering as an example, the philosophy and structure of the library are described and the programs are used to compare instruments at continuous wave (CW) and long-pulse spallation source (LPSS) neutron facilities. The Monte Carlo results give a count-rate gain of a factor between 2 and 4 using time-of-flight analysis. This is comparable to scaling arguments based on the ratio of wavelength bandwidth to resolution width
Monte Carlo dose distributions for radiosurgery
International Nuclear Information System (INIS)
The precision of Radiosurgery Treatment planning systems is limited by the approximations of their algorithms and by their dosimetrical input data. This fact is especially important in small fields. However, the Monte Carlo methods is an accurate alternative as it considers every aspect of particle transport. In this work an acoustic neurinoma is studied by comparing the dose distribution of both a planning system and Monte Carlo. Relative shifts have been measured and furthermore, Dose-Volume Histograms have been calculated for target and adjacent organs at risk. (orig.)
Fast sequential Monte Carlo methods for counting and optimization
Rubinstein, Reuven Y; Vaisman, Radislav
2013-01-01
A comprehensive account of the theory and application of Monte Carlo methods Based on years of research in efficient Monte Carlo methods for estimation of rare-event probabilities, counting problems, and combinatorial optimization, Fast Sequential Monte Carlo Methods for Counting and Optimization is a complete illustration of fast sequential Monte Carlo techniques. The book provides an accessible overview of current work in the field of Monte Carlo methods, specifically sequential Monte Carlo techniques, for solving abstract counting and optimization problems. Written by authorities in the
Kunikeev, Sharif D; Kim, Kwang S
2012-11-01
The Monte Carlo (MC) estimates of thermal averages are usually functions of system control parameters λ, such as temperature, volume, and interaction couplings. Given the MC average at a set of prescribed control parameters λ{0}, the problem of analytic continuation of the MC data to λ values in the neighborhood of λ{0} is considered in both classic and quantum domains. The key result is the theorem that links the differential properties of thermal averages to the higher order cumulants. The theorem and analytic continuation formulas expressed via higher order cumulants are numerically tested on the classical Lennard-Jones cluster system of N=13, 55, and 147 neon particles.
Aplicaciones SIG en proyectos de ordenación de montes
Fernández Morís, Iván
2015-01-01
Los objetivos del presente proyecto son conocer las posibles herramientas que Quantum GIS nos proporciona para su aplicación en el ámbito de la ordenación de montes y el uso de una tecnología GIS asequible para todo el mundo. Muchos son los beneficios que QGIS nos proporcionará en la gestión forestal y en el mundo empresarial: - Económico: El código abierto nos permite un ahorro de dinero para las empresas, ya que la mayoría de programas utilizados en el mundo del GIS ser rigen bajo lic...
Monte-Carlo simulation for determining SNR and DQE of linear array plastic scintillating fiber
Institute of Scientific and Technical Information of China (English)
Mohammad Mehdi NASSERI; MA Qing-Li; YIN Ze-Jie; WU Xiao-Yi
2004-01-01
Fundamental characteristics of the plastic-scintillating fiber (PSF) for wide energy range of electromagnetic radiation (X & γ) have been studied to evaluate possibility of using the PSF as an imaging detector for industrial purposes. Monte-Carlo simulation program (GEANT4.5.1, 2003) was used to generate the data. In order to evaluate image quality of the detector, fiber array was irradiated under various energy and fluxes. Signal to noise ratio (SNR)as well as detector quantum efficiency (DQE) were obtained.
Monte Carlo study of four-spinon dynamic structure function in antiferromagnetic Heisenberg model
International Nuclear Information System (INIS)
Using Monte Carlo integration methods, we describe the behavior of the exact four-s pinon dynamic structure function S4 in the antiferromagnetic spin 1/2 Heisenberg quantum spin chain as a function of the neutron energy ω and momentum transfer k. We also determine the fourspinon continuum, the extent of the region in the (k, ω) plane outside which S4 is identically zero. In each case, the behavior of S4 is shown to be consistent with the four-spinon continuum and compared to the one of the exact two-spinon dynamic structure function S2. Overall shape similarity is noted. (author)
Quantum gravity and quantum cosmology
Papantonopoulos, Lefteris; Siopsis, George; Tsamis, Nikos
2013-01-01
Quantum gravity has developed into a fast-growing subject in physics and it is expected that probing the high-energy and high-curvature regimes of gravitating systems will shed some light on how to eventually achieve an ultraviolet complete quantum theory of gravity. Such a theory would provide the much needed information about fundamental problems of classical gravity, such as the initial big-bang singularity, the cosmological constant problem, Planck scale physics and the early-time inflationary evolution of our Universe. While in the first part of this book concepts of quantum gravity are introduced and approached from different angles, the second part discusses these theories in connection with cosmological models and observations, thereby exploring which types of signatures of modern and mathematically rigorous frameworks can be detected by experiments. The third and final part briefly reviews the observational status of dark matter and dark energy, and introduces alternative cosmological models. ...
Use of Monte Carlo Methods in brachytherapy; Uso del metodo de Monte Carlo en braquiterapia
Energy Technology Data Exchange (ETDEWEB)
Granero Cabanero, D.
2015-07-01
The Monte Carlo method has become a fundamental tool for brachytherapy dosimetry mainly because no difficulties associated with experimental dosimetry. In brachytherapy the main handicap of experimental dosimetry is the high dose gradient near the present sources making small uncertainties in the positioning of the detectors lead to large uncertainties in the dose. This presentation will review mainly the procedure for calculating dose distributions around a fountain using the Monte Carlo method showing the difficulties inherent in these calculations. In addition we will briefly review other applications of the method of Monte Carlo in brachytherapy dosimetry, as its use in advanced calculation algorithms, calculating barriers or obtaining dose applicators around. (Author)
On the use of stochastic approximation Monte Carlo for Monte Carlo integration
Liang, Faming
2009-03-01
The stochastic approximation Monte Carlo (SAMC) algorithm has recently been proposed as a dynamic optimization algorithm in the literature. In this paper, we show in theory that the samples generated by SAMC can be used for Monte Carlo integration via a dynamically weighted estimator by calling some results from the literature of nonhomogeneous Markov chains. Our numerical results indicate that SAMC can yield significant savings over conventional Monte Carlo algorithms, such as the Metropolis-Hastings algorithm, for the problems for which the energy landscape is rugged. © 2008 Elsevier B.V. All rights reserved.
Fujimori, Toshiaki; Yamada, Yusuke
2016-01-01
We present for the first time a ghost-free higher-derivative chiral model with a propagating auxiliary F-term field (highest component of the chiral multiplet). We obtain this model by removing a ghost in a higher derivative chiral model, with Higgsing it in terms of an auxiliary vector superfield. Depending on the sign of the quadratic derivative term of the chiral superfield, the model contains two ghost free branches of the parameter regions. We find that supersymmetry is spontaneously broken in one branch while it is preserved in the other branch. As a consequence of dynamical F-term field, a conserved U(1) charge corresponding to the number density of $F$ appears, which can be regarded as a generalization of the R-symmetry.
Modeling of anomalous Wtb interactions in single top quark events using auxiliary fields
Boos, E; Dudko, L; Perfilov, M
2016-01-01
A method to simulate anomalous fermion-boson interactions in Wtb vertex is presented with a minimal set of simulated samples of single top quark events at the LHC energies. In proposed method additional auxiliary vector fields corresponding to the Standard Model gauge fields are implemented for each type of the anomalous vertex structure. The method allows to simulate a manifestation of anomalous gauge couplings in two approaches used in experimental analyses either keeping only the linear order contributions in the anomalous couplings or keeping all contributions in numerators and denominators as appeared in matrix elements. All the single top quark production mechanisms, $t$-, $s$- and associative tW-channels are considered. The correctness of the proposed method is demonstrated.
Epstein, Ariel
2016-01-01
We introduce a paradigm for accurate design of metasurfaces for intricate beam manipulation, implementing functionalities previously considered impossible to achieve with passive lossless elements. The key concept involves self-generation of auxiliary evanescent fields which facilitate the required local power conservation, without interfering with the device performance in the far field. We demonstrate our scheme by presenting exact reactive solutions to the challenging problems of reflectionless beam splitting and perfect reflection, verified via full wave simulations.
Ashmead, John
2010-01-01
Normally we quantize along the space dimensions but treat time classically. But from relativity we expect a high level of symmetry between time and space. What happens if we quantize time using the same rules we use to quantize space? To do this, we generalize the paths in the Feynman path integral to include paths that vary in time as well as in space. We use Morlet wavelet decomposition to ensure convergence and normalization of the path integrals. We derive the Schr\\"odinger equation in four dimensions from the short time limit of the path integral expression. We verify that we recover standard quantum theory in the non-relativistic, semi-classical, and long time limits. Quantum time is an experiment factory: most foundational experiments in quantum mechanics can be modified in a way that makes them tests of quantum time. We look at single and double slits in time, scattering by time-varying electric and magnetic fields, and the Aharonov-Bohm effect in time.
International Nuclear Information System (INIS)
This paper presents an application of quantum-mechanical principles to a microscopic variant of the traversable wormholes recently introduced by Morris and Thorne. The analysis, based on the surgical grafting of two Reissner-Nordstroem spacetimes, proceeds by using a minisuperspace model to approximate the geometry of these wormholes. The ''thin shell'' formalism is applied to this minisuperspace model to extract the effective Lagrangian appropriate to this one-degree-of-freedom system. This effective Lagrangian is then quantized and the wave function for the wormhole is explicitly exhibited. A slightly more general class of wormholes---corresponding to the addition of some ''dust'' to the wormhole throat---is analyzed by recourse to WKB techniques. In all cases discussed in this paper, the expectation value of the wormhole radius is calculated to be of the order of the Planck length. Accordingly, though these quantum wormholes are of considerable theoretical interest they do not appear to be useful as a means for interstellar travel. The results of this paper may also have a bearing on the question of topological fluctuations in quantum gravity. These calculations serve to suggest that topology-changing effects might in fact be suppressed by quantum-gravity effects
Keimer, Bernhard; Sachdev, Subir(Department of Physics, Harvard University, Cambridge, MA, 02138, USA)
2011-01-01
This is a review of the basic theoretical ideas of quantum criticality, and of their connection to numerous experiments on correlated electron compounds. A shortened, modified, and edited version appeared in Physics Today. This arxiv version has additional citations to the literature.
Cheon, Taksu; Tsutsui, Izumi; Fülöp, Tamás
2004-09-01
We show that the point interactions on a line can be utilized to provide U(2) family of qubit operations for quantum information processing. Qubits are realized as states localized in either side of the point interaction which represents a controllable gate. The qubit manipulation proceeds in a manner analogous to the operation of an abacus.
Directory of Open Access Journals (Sweden)
Alessandro Sergi
2009-06-01
Full Text Available A critical assessment of the recent developmentsof molecular biology is presented.The thesis that they do not lead to a conceptualunderstanding of life and biological systems is defended.Maturana and Varela's concept of autopoiesis is briefly sketchedand its logical circularity avoided by postulatingthe existence of underlying living processes,entailing amplification from the microscopic to the macroscopic scale,with increasing complexity in the passage from one scale to the other.Following such a line of thought, the currently accepted model of condensed matter, which is based on electrostatics and short-ranged forces,is criticized. It is suggested that the correct interpretationof quantum dispersion forces (van der Waals, hydrogen bonding, and so onas quantum coherence effects hints at the necessity of includinglong-ranged forces (or mechanisms for them incondensed matter theories of biological processes.Some quantum effects in biology are reviewedand quantum mechanics is acknowledged as conceptually important to biology since withoutit most (if not all of the biological structuresand signalling processes would not even exist. Moreover, it is suggested that long-rangequantum coherent dynamics, including electron polarization,may be invoked to explain signal amplificationprocess in biological systems in general.
Energy Technology Data Exchange (ETDEWEB)
Sassoli de Bianchi, Massimiliano, E-mail: autoricerca@gmail.com
2013-09-15
In a letter to Born, Einstein wrote [42]: “Quantum mechanics is certainly imposing. But an inner voice tells me that it is not yet the real thing. The theory says a lot, but does not really bring us any closer to the secret of the ‘old one.’ I, at any rate, am convinced that He does not throw dice.” In this paper we take seriously Einstein’s famous metaphor, and show that we can gain considerable insight into quantum mechanics by doing something as simple as rolling dice. More precisely, we show how to perform measurements on a single die, to create typical quantum interference effects, and how to connect (entangle) two identical dice, to maximally violate Bell’s inequality. -- Highlights: •Rolling a die is a quantum process admitting a Hilbert space representation. •Rolling experiments with a single die can produce interference effects. •Two connected dice can violate Bell’s inequality. •Correlations need to be created by the measurement, to violate Bell’s inequality.
International Nuclear Information System (INIS)
The symposium included lectures covering both the elements and the experimental tests of the theory of quantum chromdynamics. A three day topical conference was included which included the first results from PETRA as well as the latest reports from CERN, Fermilab, and SPEAR experiments. Twenty-one items from the symposium were prepared separately for the data base
International Nuclear Information System (INIS)
In a letter to Born, Einstein wrote [42]: “Quantum mechanics is certainly imposing. But an inner voice tells me that it is not yet the real thing. The theory says a lot, but does not really bring us any closer to the secret of the ‘old one.’ I, at any rate, am convinced that He does not throw dice.” In this paper we take seriously Einstein’s famous metaphor, and show that we can gain considerable insight into quantum mechanics by doing something as simple as rolling dice. More precisely, we show how to perform measurements on a single die, to create typical quantum interference effects, and how to connect (entangle) two identical dice, to maximally violate Bell’s inequality. -- Highlights: •Rolling a die is a quantum process admitting a Hilbert space representation. •Rolling experiments with a single die can produce interference effects. •Two connected dice can violate Bell’s inequality. •Correlations need to be created by the measurement, to violate Bell’s inequality
Quantum biological information theory
Djordjevic, Ivan B
2016-01-01
This book is a self-contained, tutorial-based introduction to quantum information theory and quantum biology. It serves as a single-source reference to the topic for researchers in bioengineering, communications engineering, electrical engineering, applied mathematics, biology, computer science, and physics. The book provides all the essential principles of the quantum biological information theory required to describe the quantum information transfer from DNA to proteins, the sources of genetic noise and genetic errors as well as their effects. Integrates quantum information and quantum biology concepts; Assumes only knowledge of basic concepts of vector algebra at undergraduate level; Provides a thorough introduction to basic concepts of quantum information processing, quantum information theory, and quantum biology; Includes in-depth discussion of the quantum biological channel modelling, quantum biological channel capacity calculation, quantum models of aging, quantum models of evolution, quantum models o...
Quantum matter in quantum space-time
Bojowald, Martin; Kagan, Mikhail; Tomlin, Casey
2013-01-01
Quantum matter in quantum space-time is discussed using general properties of energy-conservation laws. As a rather radical conclusion, it is found that standard methods of differential geometry and quantum field theory on curved space-time are inapplicable in canonical quantum gravity, even at the level of effective equations.
Scalable Domain Decomposed Monte Carlo Particle Transport
Energy Technology Data Exchange (ETDEWEB)
O' Brien, Matthew Joseph [Univ. of California, Davis, CA (United States)
2013-12-05
In this dissertation, we present the parallel algorithms necessary to run domain decomposed Monte Carlo particle transport on large numbers of processors (millions of processors). Previous algorithms were not scalable, and the parallel overhead became more computationally costly than the numerical simulation.
Accelerating Hasenbusch's acceleration of hybrid Monte Carlo
International Nuclear Information System (INIS)
Hasenbusch has proposed splitting the pseudo-fermionic action into two parts, in order to speed-up Hybrid Monte Carlo simulations of QCD. We have tested a different splitting, also using clover-improved Wilson fermions. An additional speed-up between 5 and 20% over the original proposal was achieved in production runs. (orig.)
A comparison of Monte Carlo generators
Golan, Tomasz
2014-01-01
A comparison of GENIE, NEUT, NUANCE, and NuWro Monte Carlo neutrino event generators is presented using a set of four observables: protons multiplicity, total visible energy, most energetic proton momentum, and $\\pi^+$ two-dimensional energy vs cosine distribution.