Coupled-cluster singles, doubles and triples (CCSDT) calculations of atomization energies
Bak, KL; Jorgensen, P; Olsen, Jeppe
2000-01-01
Atomization energies have been calculated for CO, H2O, F-2, HF, N-2 and CH2 (the (1)A(1) state) using the coupled-duster singles, doubles and triples (CCSDT) model as well as the coupled-cluster singles and doubles model with a perturbative correction for triples [CCSD(T)]. TheCCSD(T) model...... provides an excellent approximation to the CCSDT model; at the cc-pV5Z basis set level, the CCSDT valence triples contribution is underestimated by 9.1% (0.8 kJ/mol) for CH, and overestimated for the remaining molecules by as little as 4.3%(1.3 kJ/mol) for F-2,and as much as 8.4% (3.0 kJ/mol) for N-2....... At the CCSDT level, the agreement with experiment is not improved, suggesting that some cancellation of error occurs between the missing triples contributions at the CCSD(T) level and the contributions from the connected quadruples. (C) 2000 Elsevier Science B.V, All rights reserved....
Relativistic extended coupled cluster method for magnetic hyperfine structure constant
Sasmal, Sudip; Nayak, Malaya K; Vaval, Nayana; Pal, Sourav
2015-01-01
This article deals with the general implementation of 4-component spinor relativistic extended coupled cluster (ECC) method to calculate first order property of atoms and molecules in their open-shell ground state configuration. The implemented relativistic ECC is employed to calculate hyperfine structure (HFS) constant of alkali metals (Li, Na, K, Rb and Cs), singly charged alkaline earth metal atoms (Be+, Mg+, Ca+ and Sr+) and molecules (BeH, MgF and CaH). We have compared our ECC results with the calculations based on restricted active space configuration interaction (RAS-CI) method. Our results are in better agreement with the available experimental values than those of the RAS-CI values.
Chattopadhyay, S; Angom, D
2014-01-01
The perturbed relativistic coupled-cluster (PRCC) theory is applied to calculate the electric dipole polarizabilities of alkaline Earth metal atoms. The Dirac-Coulomb-Breit atomic Hamiltonian is used and we include the triple excitations in the relativistic coupled-cluster (RCC) theory. The theoretical issues related to the triple excitation cluster operators are described in detail and we also provide details on the computational implementation. The PRCC theory results are in good agreement with the experimental and previous theoretical results. We, then, highlight the importance of considering the Breit interaction for alkaline Earth metal atoms.
Relativistic equation-of-motion coupled-cluster method using open-shell reference wavefunction
Pathak, Himadri; Nayak, Malaya K; Vaval, Nayana; Pal, Sourav
2016-01-01
The open-shell reference relativistic equation-of-motion coupled-cluster method within its four-component description is successfully implemented with the consideration of single- and double- excitation approximation. The one-body and two-body matrix elements required for the correlation calculation are generated using Dirac-Coulomb Hamiltonian. As a first attempt, the implemented method is employed to calculate a few of the low-lying ionized states of heavy atomic (Ag, Cs, Au, Fr, Lr) and valence ionization potential of molecular (HgH, PbF) systems, where the effect of relativity does really matter to obtain highly accurate results. Not only the relativistic effect, but also the effect of electron correlation is crucial in these heavy atomic and molecular systems. To justify the fact, we have taken two further approximations in the four-component relativistic equation-of-motion framework to quantify how the effect of electron correlation plays a role in the calculated values at different level of the approxi...
Roy, Sourav; Majumder, Sonjoy
2014-01-01
Hyperfine constants and anomalies of ground as well as few low lying excited states of $^{113,115,117}$In III are studied with highly correlated relativistic coupled-cluster theory. The ground state hyperfine splitting of $^{115}$In III is estimated to be 106.8 GHz. A shift of almost 1.9 GHz of the above frequency has been calculated due to modified nuclear dipole moment. This splitting result shows its applicability as communication band and frequency standards at $10^{-11}$ sec. Correlations study of hyperfine constants indicates a few distinct features of many-body effects in the wave-functions in and near the nuclear region of this ion. Astrophysically important forbidden transition amplitudes are estimated for the first time in the literature to our knowledge. The calculated oscillator strengths of few allowed transitions are compared with recent experimental and theoretical results wherever available.
Potential Functions of Al2 by the Relativistic Fock-Space Coupled Cluster Method
Uzi Kaldor
2002-05-01
Full Text Available Abstract: Potential functions of the ground and low excited states of Al2 are calculated by the relativistic Fock-space coupled cluster method in the framework of the projected Dirac-Coulomb Hamiltonian. A moderate-size basis [16s11p3d3f/6s6p3d2f] is used. 3ÃŽÂ u is confirmed as the ground state of the system. Its spin orbit splittings are reproduced well, with the ÃŽÂ› = 1, 2 states lying 32.5 and 66.1 cmÃ¢ÂˆÂ’1, respectively, above the ÃŽÂ› = 0 minimum (experimental values are 30.4 and 63.4 cmÃ¢ÂˆÂ’1. The bond is somewhat too weak, with De 0.14 eV below experiment, Re too high by 0.08 Ã‹ÂšA, and ÃÂ‰e 21 cmÃ¢ÂˆÂ’1 too low. It is speculated that the better agreement obtained in earlier calculations may be due to neglect of basis set superposition errors. The description of bonding in the molecule may be improved by the use of a better basis and the inclusion of more correlation by the intermediate Hamiltonian coupled cluster method, which makes it possible to handle larger P spaces and extend the potential functions to the whole range of internuclear separations.
Relativistic coupled-cluster calculations of transition properties in highly charged inert-gas ions
Nandy, D. K.
2016-11-01
We have carried out an extensive investigation of various spectroscopic properties of highly charged inert-gas ions using a relativistic coupled-cluster method through a one-electron detachment procedure. In particular, we have calculated the atomic states 2 s22 p53/2 2P, 2 s22 p51/2 2P, and 2 s 2 p61/2 2S in F-like inert-gas ions; 3 s23 p53/2 2P, 3 s23 p51/2 2P, and 3 s 3 p61/2 2S states in Cl-like Kr, Xe, and Rn; and 4 s24 p53/2 2P, 4 s24 p51/2 2P, and 4 s 4 p61/2 2S states in Br-like Xe and Rn. Starting from a single-reference Dirac-Hartree-Fock wave function, we construct our exact atomic states by including the dynamic correlation effects in an all-order perturbative fashion. Employing this method, we estimate the ionization potential energies of three low-lying orbitals present in their respective closed-shell configurations. Since the considered highly charged inert-gas ions exhibit huge relativistic effects, we have taken into account the corrections due to Breit interaction as well as from the dominant quantum electrodynamic correction such as vacuum polarization and self-energy effects in these systems. Using our calculated relativistic atomic wave functions and energies, we accurately determine various transition properties such as wavelengths, line strengths, oscillator strengths, transition probabilities, and lifetimes of the excited states.
SUDIP SASMAL; KAUSHIK TALUKDAR; MALAYA K NAYAK; NAYANA VAVAL; SOURAV PAL
2016-10-01
The Z-vector method in the relativistic coupled-cluster framework is employed to calculate the parallel and perpendicular components of the magnetic hyperfine structure constant of a few small alkaline earth hydrides (BeH, MgH, and CaH) and fluorides (MgF and CaF). We have compared our Z-vector results with the values calculated by the extended coupled-cluster (ECC) method reported in Phys. Rev. A 91 022512 (2015). All these results are compared with the available experimental values. The Z-vector results are found to be in better agreement with the experimental values than those of the ECC values.
Rajat K. Chaudhuri
2003-12-01
Full Text Available Abstract: The coupled cluster based linear response theory which is applicable to the direct calculation of atomic and molecular properties are presented and applied to compute the ionization potentials and excitation energies of light and moderately heavy atoms. The eÃ‚Â®ect of electron correlation on the ground and excited states is studied using Hartree-Fock, Dirac-Fock and approximate two-component relativistic spinors.
Pašteka, L. F.; Eliav, E.; Borschevsky, A.; Kaldor, U.; Schwerdtfeger, P.
2017-01-01
The first ionization potential (IP) and electron affinity (EA) of the gold atom have been determined to an unprecedented accuracy using relativistic coupled cluster calculations up to the pentuple excitation level including the Breit and QED contributions. We reach meV accuracy (with respect to the experimental values) by carefully accounting for all individual contributions beyond the standard relativistic coupled cluster approach. Thus, we are able to resolve the long-standing discrepancy between experimental and theoretical IP and EA of gold.
Application of a Relativistic Coupled-Cluster Theory to the Effective Electric Field in YbF
Abe, M; Hada, M; Das, B P; Tatewaki, H; Mukherjee, D
2014-01-01
An accurate determination of the effective electric field (Eeff) in YbF is important, as it can be combined with the results of future experiments to give an improved new limit for the electric dipole moment of the electron. We report a relativistic coupled-cluster calculation of this quantity in which all the core electrons were excited. It surpasses the approximations made in the previous reported calculations. We obtain a value of 23.1 GV/cm for Eeff in YbF with an estimated error of less than 10%. The crucial roles of the basis sets and the core excitations in our work are discussed.
Savukov, I.; Safronova, U. I.; Safronova, M. S.
2015-11-01
Excitation energies, term designations, g factors, transition rates, and lifetimes of U2 + are determined using a relativistic configuration interaction (CI) + linearized-coupled-cluster (LCC) approach. The CI-LCC energies are compared with CI + many-body-perturbation-theory (MBPT) and available experimental energies. Close agreement has been found with experiment, within hundreds of cm-1. In addition, lifetimes of higher levels have been calculated for comparison with three experimentally measured lifetimes, and close agreement has been found within the experimental error. CI-LCC calculations constitute a benchmark test of the CI + all-order method in complex relativistic systems such as actinides and their ions with many valence electrons. The theory yields many energy levels, g factors, transition rates, and lifetimes of U2 + that are not available from experiment. The theory can be applied to other multivalence atoms and ions, which would be of interest to many applications.
Shee, Avijit; Visscher, Lucas; Saue, Trond
2016-11-01
We present a formulation and implementation of the calculation of (orbital-unrelaxed) expectation values at the 4-component relativistic coupled cluster level with spin-orbit coupling included from the start. The Lagrangian-based analytical energy derivative technique constitutes the basic theoretical framework of this work. The key algorithms for single reference relativistic coupled cluster have been implemented using routines for general tensor contractions of up to rank-2 tensors in which the direct product decomposition scheme is employed to benefit from double group symmetry. As a sample application, we study the electric field gradient at the bismuth nucleus in the BiX (X = N, P) series of molecules, where the effect of spin-orbit coupling is substantial. Our results clearly indicate that the current reference value for the nuclear quadrupole moment of 209Bi needs revision. We also have applied our method to the calculation of the parity violating energy shift of chiral molecules. The latter property is strictly zero in the absence of spin-orbit coupling. For the H2X2 (X = O,S,Se,Te) series of molecules the effect of correlation is found to be quite small.
Chaudhuri, Rajat K; Chattopadhyay, Sudip; Mahapatra, Uttam Sinha
2013-11-27
The coupled cluster based linear response theory (CCLRT) with four-component relativistic spinors is employed to compute the electric field gradients (EFG) of (35)Cl, (79)Br, and (127)I nuclei. The EFGs resulting from these calculations are combined with experimental nuclear quadrupole coupling constants (NQCC) to determine the nuclear quadrupole moments (NQM), Q of the halide nuclei. Our estimated NQMs [(35)Cl = -81.12 mb, (79)Br = 307.98 mb, and (127)I = -688.22 mb] agree well with the new atomic values [(35)Cl = -81.1(1.2), (79)Br = 302(5), and (127)I = -680(10) mb] obtained via Fock space multireference coupled cluster method with the Dirac-Coulomb-Breit Hamiltonian. Although our estimated Q((79)Br) value deviates from the accepted reference value of 313(3) mb, it agrees well with the recently recommended value, Q((79)Br) = 308.7(20) mb. Good agreement with current reference data indicates the accuracy of the proposed value for these halogen nuclei and lends credence to the results obtained via CCLRT approach. The electron affinities yielded by this method with no extra cost are also in good agreement with experimental values, which bolster our belief that the NQMs values for halogen nuclei derived here are reliable.
Pathak, Himadri; Sasmal, Sudip; Nayak, Malaya K.; Vaval, Nayana; Pal, Sourav
2016-08-01
The open-shell reference relativistic equation-of-motion coupled-cluster method within its four-component description is successfully implemented with the consideration of single- and double- excitation approximations using the Dirac-Coulomb Hamiltonian. At the first attempt, the implemented method is employed to calculate ionization potential value of heavy atomic (Ag, Cs, Au, Fr, and Lr) and molecular (HgH and PbF) systems, where the effect of relativity does really matter to obtain highly accurate results. Not only the relativistic effect but also the effect of electron correlation is crucial in these heavy atomic and molecular systems. To justify the fact, we have taken two further approximations in the four-component relativistic equation-of-motion framework to quantify how the effect of electron correlation plays a role in the calculated values at different levels of theory. All these calculated results are compared with the available experimental data as well as with other theoretically calculated values to judge the extent of accuracy obtained in our calculations.
Relativistic equation-of-motion coupled-cluster method for the electron attachment problem
Pathak, Himadri; Nayak, Malaya K; Vaval, Nayana; Pal, Sourav
2016-01-01
The article considers the successful implementation of relativistic equation-of-motion coupled clus- ter method for the electron attachment problem (EA-EOMCC) at the level of single- and double- excitation approximation. The Dirac-Coulomb Hamiltonian is used to generate the single particle orbitals and two-body matrix elements. The implemented relativistic EA-EOMCC method is em- ployed to calculate ionization potential values of alkali metal atoms (Li, Na, K, Rb, Cs, Fr) and the vertical electron affinity values of LiX (X=H, F, Cl, Br), NaY (Y=H, F, Cl) starting from their closed-shell configuration. We have taken C 2 as an example to understand what should be the na- ture of the basis and cut off in the orbital energies that can be used for the correlation calculations without loosing a considerable amount of accuracy in the computed values. Both four-component and X2C calculations are done for all the opted systems to understand the effect of relativity in our calculations as well as to justify the fact tha...
Mani, B. K.; Chattopadhyay, S.; Angom, D.
2017-04-01
We report the development of a parallel FORTRAN code, RCCPAC, to solve the relativistic coupled-cluster equations for closed-shell and one-valence atoms and ions. The parallelization is implemented through the use of message passing interface, which is suitable for distributed memory computers. The coupled-cluster equations are defined in terms of the reduced matrix elements, and solved iteratively using Jacobi method. The ground and excited states of coupled-cluster wave functions obtained from the code could be used to compute different properties of closed-shell and one-valence atom or ion. As an example we compute the ground state correlation energy, attachment energies, E1 reduced matrix elements and hyperfine structure constants.
Coupled-cluster calculations of properties of Boron atom as a monovalent system
Gharibnejad, H
2015-01-01
We present relativistic coupled-cluster (CC) calculations of energies, magnetic-dipole hyperfine constants, and electric-dipole transition amplitudes for low-lying states of atomic boron. The trivalent boron atom is computationally treated as a monovalent system. We explore performance of the CC method at various approximations. Our most complete treatment involves singles, doubles and the leading valence triples. The calculations are done using several approximations in the coupled-cluster (CC) method. The results are within 0.2-0.4% of the energy benchmarks. The hyperfine constants are reproduced with 1-2% accuracy.
Nandy, D K; Sahoo, B K
2014-01-01
We report the implementation of equation-of-motion coupled-cluster (EOMCC) method in the four-component relativistic framework with the spherical atomic potential to generate the excited states from a closed-shell atomic configuration. This theoretical development will be very useful to carry out high precision calculations of varieties of atomic properties in many atomic systems. We employ this method to calculate excitation energies of many low-lying states in a few Ne-like highly charged ions, such as Cr XV, Fe XVII, Co XVIII and Ni XIX ions, and compare them against their corresponding experimental values to demonstrate the accomplishment of the EOMCC implementation. The considered ions are apt to substantiate accurate inclusion of the relativistic effects in the evaluation of the atomic properties and are also interesting for the astrophysical studies. Investigation of the temporal variation of the fine structure constant (\\alpha) from the astrophysical observations is one of the modern research problems...
Arcisauskaité, Vaida; Knecht, Stefan; Sauer, Stephan P. A.
2012-01-01
We investigate the magnitude and interplay of relativistic and electron correlation effects on the electric field gradient (EFG) at the position of Hg in linear and bent HgL2 (L=CH3, Cl, Br, I) and trigonal planar [HgCl3]- complexes using four-component relativistic Dirac-Coulomb (DC) and non...
Coupled cluster calculations of ground and excited states of nuclei
Kowalski, K L; Hjorth-Jensen, M; Papenbrock, T; Piecuch, P
2004-01-01
The standard and renormalized coupled cluster methods with singles, doubles, and noniterative triples and their generalizations to excited states, based on the equation of motion coupled cluster approach, are applied to the He-4 and O-16 nuclei. A comparison of coupled cluster results with the results of the exact diagonalization of the Hamiltonian in the same model space shows that the quantum chemistry inspired coupled cluster approximations provide an excellent description of ground and excited states of nuclei. The bulk of the correlation effects is obtained at the coupled cluster singles and doubles level. Triples, treated noniteratively, provide the virtually exact description.
Cao, Zhanli; Li, Zhendong; Wang, Fan; Liu, Wenjian
2017-02-01
The spin-separated exact two-component (X2C) relativistic Hamiltonian [sf-X2C+so-DKHn, J. Chem. Phys., 2012, 137, 154114] is combined with the equation-of-motion coupled-cluster method with singles and doubles (EOM-CCSD) for the treatment of spin-orbit splittings of open-shell molecular systems. Scalar relativistic effects are treated to infinite order from the outset via the spin-free part of the X2C Hamiltonian (sf-X2C), whereas the spin-orbit couplings (SOC) are handled at the CC level via the first-order Douglas-Kroll-Hess (DKH) type of spin-orbit operator (so-DKH1). Since the exponential of single excitations, i.e., exp(T1), introduces sufficient spin orbital relaxations, the inclusion of SOC at the CC level is essentially the same in accuracy as the inclusion of SOC from the outset in terms of the two-component spinors determined variationally by the sf-X2C+so-DKH1 Hamiltonian, but is computationally more efficient. Therefore, such an approach (denoted as sf-X2C-EOM-CCSD(SOC)) can achieve uniform accuracy for the spin-orbit splittings of both light and heavy elements. For light elements, the treatment of SOC can even be postponed until the EOM step (denoted as sf-X2C-EOM(SOC)-CCSD), so as to further reduce the computational cost. To reveal the efficacy of sf-X2C-EOM-CCSD(SOC) and sf-X2C-EOM(SOC)-CCSD, the spin-orbit splittings of the (2)Π states of monohydrides up to the sixth row of the periodic table are investigated. The results show that sf-X2C-EOM-CCSD(SOC) predicts very accurate results (within 5%) for elements up to the fifth row, whereas sf-X2C-EOM(SOC)-CCSD is useful only for light elements (up to the third row but with some exceptions). For comparison, the sf-X2C-S-TD-DFT-SOC approach [spin-adapted open-shell time-dependent density functional theory, Mol. Phys., 2013, 111, 3741] is applied to the same systems. The overall accuracy (1-10%) is satisfactory.
Ab initio quantum dynamics using coupled-cluster.
Kvaal, Simen
2012-05-21
The curse of dimensionality (COD) limits the current state-of-the-art ab initio propagation methods for non-relativistic quantum mechanics to relatively few particles. For stationary structure calculations, the coupled-cluster (CC) method overcomes the COD in the sense that the method scales polynomially with the number of particles while still being size-consistent and extensive. We generalize the CC method to the time domain while allowing the single-particle functions to vary in an adaptive fashion as well, thereby creating a highly flexible, polynomially scaling approximation to the time-dependent Schrödinger equation. The method inherits size-consistency and extensivity from the CC method. The method is dubbed orbital-adaptive time-dependent coupled-cluster, and is a hierarchy of approximations to the now standard multi-configurational time-dependent Hartree method for fermions. A numerical experiment is also given.
Ab initio quantum dynamics using coupled-cluster
Kvaal, Simen
2012-01-01
The curse of dimensionality (COD) limits the current state-of-the-art {\\it ab initio} propagation methods for non-relativistic quantum mechanics to relatively few particles. For stationary structure calculations, the coupled-cluster (CC) method overcomes the COD in the sense that the method scales polynomially with the number of particles while still being size-consistent and extensive. We generalize the CC method to the time domain while allowing the single-particle functions to vary in an adaptive fashion as well, thereby creating a highly flexible, polynomially scaling approximation to the time-dependent Schr\\"odinger equation. The method inherits size-consistency and extensivity from the CC method. The method is dubbed orbital-adaptive time-dependent coupled-cluster (OATDCC), and is a hierarchy of approximations to the now standard multi-configurational time-dependent Hartree method for fermions. A numerical experiment is also given.
Coupled cluster approach to nuclear physics
Dean, D J
2004-01-01
Using many-body perturbation theory and coupled-cluster theory, we calculate the ground-state energy of He-4 and O-16. We perform these calculations using a no-core G-matrix interaction derived from a realistic nucleon-nucleon potential. Our calculations employ up to two-particle-two-hole coupled-cluster amplitudes.
Amplitude determinant coupled cluster with pairwise doubles
Zhao, Luning
2016-01-01
Recently developed pair coupled cluster doubles (pCCD) theory successfully reproduces doubly occupied configuration interaction (DOCI) with mean field cost. However, the projective nature of pCCD makes the method non-variational and thus hard to improve systematically. As a variational alternative, we explore the idea of coupled-cluster-like expansions based on amplitude determinants and develop a specific theory similar to pCCD based on determinants of pairwise doubles. The new ansatz admits a variational treatment through Monte Carlo methods while remaining size-consistent and, crucially, polynomial cost. In the dissociations of LiH, HF, H2O and N2, the method performs very similarly to pCCD and DOCI, suggesting that coupled-cluster-like ansatzes and variational evaluation may not be mutually exclusive.
Coupled-cluster computations of atomic nuclei
Hagen, G; Hjorth-Jensen, M; Dean, D J
2013-01-01
In the past decade, coupled-cluster theory has seen a renaissance in nuclear physics, with computations of neutron-rich and medium-mass nuclei. The method is efficient for nuclei with product-state references, and it describes many aspects of weakly bound and unbound nuclei. This report reviews the technical and conceptual developments of this method in nuclear physics, and the results of coupled-cluster calculations for nucleonic matter, and for exotic isotopes of helium, oxygen, calcium, and some of their neighbors.
Aprà, E; Kowalski, K
2016-03-08
In this paper we discuss the implementation of multireference coupled-cluster formalism with singles, doubles, and noniterative triples (MRCCSD(T)), which is capable of taking advantage of the processing power of the Intel Xeon Phi coprocessor. We discuss the integration of two levels of parallelism underlying the MRCCSD(T) implementation with computational kernels designed to offload the computationally intensive parts of the MRCCSD(T) formalism to Intel Xeon Phi coprocessors. Special attention is given to the enhancement of the parallel performance by task reordering that has improved load balancing in the noniterative part of the MRCCSD(T) calculations. We also discuss aspects regarding efficient optimization and vectorization strategies.
Tucholska, Aleksandra; Moszynski, Robert
2016-01-01
We introduce a new method for the computation of the transition moments between the excited electronic states based on the expectation value formalism of the coupled cluster theory [B. Jeziorski and R. Moszynski, Int. J. Quant. Chem. 48, 161 (1993)]. The working expressions of the new method solely employ the coupled cluster amplitudes. In the approximation adopted in the present paper the cluster expansion is limited to single, double, and linear triple excitations. The computed dipole transition probabilities for the singlet-singlet and triplet-triplet transitions in alkali earth atoms agree well with the available theoretical and experimental data. In contrast to the existing coupled cluster response theory, the matrix elements obtained by using our approach satisfy the Hermitian symmetry even if the excitations in the cluster operator are truncated. As a part of the numerical evidence for the new method, we report calculations of the transition moments between the excited triplet states which have not yet...
The coupled cluster method and entanglement in three fermion systems
Lévay, Péter; Nagy, Szilvia; Pipek, János; Sárosi, Gábor
2017-01-01
The Coupled Cluster (CC) and full CI expansions are studied for three fermions with six and seven modes. Surprisingly the CC expansion is tailor made to characterize the usual stochastic local operations and classical communication (SLOCC) entanglement classes. It means that the notion of a SLOCC transformation shows up quite naturally as a one relating the CC and CI expansions, and going from the CI expansion to the CC one is equivalent to obtaining a form for the state where the structure of the entanglement classes is transparent. In this picture, entanglement is characterized by the parameters of the cluster operators describing transitions from occupied states to singles, doubles, and triples of non-occupied ones. Using the CC parametrization of states in the seven-mode case, we give a simple formula for the unique SLOCC invariant J . Then we consider a perturbation problem featuring a state from the unique SLOCC class characterized by J ≠ 0 . For this state with entanglement generated by doubles, we investigate the phenomenon of changing the entanglement type due to the perturbing effect of triples. We show that there are states with real amplitudes such that their entanglement encoded into configurations of clusters of doubles is protected from errors generated by triples. Finally we put forward a proposal to use the parameters of the cluster operator describing transitions to doubles for entanglement characterization. Compared to the usual SLOCC classes, this provides a coarse grained approach to fermionic entanglement.
Communication: Coupled-cluster interpretation of the photoelectron spectrum of Au{sub 3}{sup −}
Bauman, Nicholas P.; Piecuch, Piotr, E-mail: piecuch@chemistry.msu.edu [Department of Chemistry, Michigan State University, East Lansing, Michigan 48824 (United States); Hansen, Jared A. [Department of Chemistry, Michigan State University, East Lansing, Michigan 48824 (United States); Institute for Molecular Science and Research Center for Computational Science, Okazaki 444-8585 (Japan); Ehara, Masahiro, E-mail: ehara@ims.ac.jp [Institute for Molecular Science and Research Center for Computational Science, Okazaki 444-8585 (Japan); Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Kyoto 615-8245 (Japan)
2014-09-14
We use the scalar relativistic ionized equation-of-motion coupled-cluster approaches, correlating valence and semi-core electrons and including up to 3-hole-2-particle terms in the ionizing operator, to investigate the photoelectron spectrum of Au{sub 3}{sup −}. We provide an accurate assignment of peaks and shoulders in the experimental photoelectron spectrum of Au{sub 3}{sup −} for the first time.
Seniority zero pair coupled cluster doubles theory.
Stein, Tamar; Henderson, Thomas M; Scuseria, Gustavo E
2014-06-07
Coupled cluster theory with single and double excitations accurately describes weak electron correlation but is known to fail in cases of strong static correlation. Fascinatingly, however, pair coupled cluster doubles (p-CCD), a simplified version of the theory limited to pair excitations that preserve the seniority of the reference determinant (i.e., the number of unpaired electrons), has mean field computational cost and is an excellent approximation to the full configuration interaction (FCI) of the paired space provided that the orbital basis defining the pairing scheme is adequately optimized. In previous work, we have shown that optimization of the pairing scheme in the seniority zero FCI leads to a very accurate description of static correlation. The same conclusion extends to p-CCD if the orbitals are optimized to make the p-CCD energy stationary. We here demonstrate these results with numerous examples. We also explore the contributions of different seniority sectors to the coupled cluster doubles (CCD) correlation energy using different orbital bases. We consider both Hartree-Fock and Brueckner orbitals, and the role of orbital localization. We show how one can pair the orbitals so that the role of the Brueckner orbitals at the CCD level is retained at the p-CCD level. Moreover, we explore ways of extending CCD to accurately describe strongly correlated systems.
Coupled-cluster calculations of nucleonic matter
Hagen, G; Ekström, A; Wendt, K A; Baardsen, G; Gandolfi, S; Hjorth-Jensen, M; Horowitz, C J
2014-01-01
Background: The equation of state (EoS) of nucleonic matter is central for the understanding of bulk nuclear properties, the physics of neutron star crusts, and the energy release in supernova explosions. Purpose: This work presents coupled-cluster calculations of infinite nucleonic matter using modern interactions from chiral effective field theory (EFT). It assesses the role of correlations beyond particle-particle and hole-hole ladders, and the role of three-nucleon-forces (3NFs) in nuclear matter calculations with chiral interactions. Methods: This work employs the optimized nucleon-nucleon NN potential NNLOopt at next-to-next-to leading-order, and presents coupled-cluster computations of the EoS for symmetric nuclear matter and neutron matter. The coupled-cluster method employs up to selected triples clusters and the single-particle space consists of a momentum-space lattice. We compare our results with benchmark calculations and control finite-size effects and shell oscillations via twist-averaged bound...
Communication: A simplified coupled-cluster Lagrangian for polarizable embedding
Krause, Katharina; Klopper, Wim, E-mail: klopper@kit.edu [Karlsruhe Institute of Technology (KIT), Institute of Physical Chemistry, Theoretical Chemistry Group, KIT Campus South, P.O. Box 6980, 76049 Karlsruhe (Germany)
2016-01-28
A simplified coupled-cluster Lagrangian, which is linear in the Lagrangian multipliers, is proposed for the coupled-cluster treatment of a quantum mechanical system in a polarizable environment. In the simplified approach, the amplitude equations are decoupled from the Lagrangian multipliers and the energy obtained from the projected coupled-cluster equation corresponds to a stationary point of the Lagrangian.
Transition properties from the Hermitian formulation of the coupled cluster polarization propagator
Tucholska, Aleksandra M., E-mail: tuchol@tiger.chem.uw.edu.pl; Modrzejewski, Marcin; Moszynski, Robert [Faculty of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw (Poland)
2014-09-28
Theory of one-electron transition density matrices has been formulated within the time-independent coupled cluster method for the polarization propagator [R. Moszynski, P. S. Żuchowski, and B. Jeziorski, Coll. Czech. Chem. Commun. 70, 1109 (2005)]. Working expressions have been obtained and implemented with the coupled cluster method limited to single, double, and linear triple excitations (CC3). Selected dipole and quadrupole transition probabilities of the alkali earth atoms, computed with the new transition density matrices are compared to the experimental data. Good agreement between theory and experiment is found. The results obtained with the new approach are of the same quality as the results obtained with the linear response coupled cluster theory. The one-electron density matrices for the ground state in the CC3 approximation have also been implemented. The dipole moments for a few representative diatomic molecules have been computed with several variants of the new approach, and the results are discussed to choose the approximation with the best balance between the accuracy and computational efficiency.
Recent advances in coupled-cluster methods
Bartlett, Rodney J
1997-01-01
Today, coupled-cluster (CC) theory has emerged as the most accurate, widely applicable approach for the correlation problem in molecules. Furthermore, the correct scaling of the energy and wavefunction with size (i.e. extensivity) recommends it for studies of polymers and crystals as well as molecules. CC methods have also paid dividends for nuclei, and for certain strongly correlated systems of interest in field theory.In order for CC methods to have achieved this distinction, it has been necessary to formulate new, theoretical approaches for the treatment of a variety of essential quantities
The polarizable embedding coupled cluster method
Sneskov, Kristian; Schwabe, Tobias; Kongsted, Jacob
2011-01-01
We formulate a new combined quantum mechanics/molecular mechanics (QM/MM) method based on a self-consistent polarizable embedding (PE) scheme. For the description of the QM region, we apply the popular coupled cluster (CC) method detailing the inclusion of electrostatic and polarization effects...... all coupled to a polarizable MM environment. In the process, we identify CC densitylike intermediates that allow for a very efficient implementation retaining a computational low cost of the QM/MM terms even when the number of MM sites increases. The strengths of the new implementation are illustrated...
Lutnæs, Ola B.; Teale, Andrew M.; Helgaker, Trygve; Tozer, David J.; Ruud, Kenneth; Gauss, Jürgen
2009-10-01
An accurate set of benchmark rotational g tensors and magnetizabilities are calculated using coupled-cluster singles-doubles (CCSD) theory and coupled-cluster single-doubles-perturbative-triples [CCSD(T)] theory, in a variety of basis sets consisting of (rotational) London atomic orbitals. The accuracy of the results obtained is established for the rotational g tensors by careful comparison with experimental data, taking into account zero-point vibrational corrections. After an analysis of the basis sets employed, extrapolation techniques are used to provide estimates of the basis-set-limit quantities, thereby establishing an accurate benchmark data set. The utility of the data set is demonstrated by examining a wide variety of density functionals for the calculation of these properties. None of the density-functional methods are competitive with the CCSD or CCSD(T) methods. The need for a careful consideration of vibrational effects is clearly illustrated. Finally, the pure coupled-cluster results are compared with the results of density-functional calculations constrained to give the same electronic density. The importance of current dependence in exchange-correlation functionals is discussed in light of this comparison.
Ab initio Bogoliubov coupled cluster theory
Signoracci, Angelo; Hagen, Gaute; Duguet, Thomas
2014-09-01
Coupled cluster (CC) theory has become a standard method in nuclear theory for realistic ab initio calculations of medium mass nuclei, but remains limited by its requirement of a Slater determinant reference state which reasonably approximates the nuclear system of interest. Extensions of the method, such as equation-of-motion CC, permit the calculation of nuclei with one or two nucleons added or removed from a doubly magic core, yet still only a few dozen nuclei are accessible with modern computational restrictions. In order to extend the applicability of ab initio methods to open-shell systems, the superfluid nature of nuclei must be taken into account. By utilizing Bogoliubov algebra and employing spontaneous symmetry breaking with respect to particle number conservation, superfluid systems can be treated by a single reference state. An ab initio theory to include correlations on top of a Bogoliubov reference state has been developed in the guise of standard CC theory. The formalism and first results of this Bogoliubov coupled cluster theory will be presented to demonstrate the applicability of the method.
Coupled Cluster Theory for Large Molecules
Baudin, Pablo
2017-01-01
This thesis describes the development of local approximations to coupled cluster (CC) theory for large molecules. Two different methods are presented, the divide–expand–consolidate scheme (DEC), for the calculation of ground state energies, and a local framework denoted LoFEx, for the calculation...... of electronic excitation energies and oscillator strengths. After an introduction to the relevant notions of electronic-structure theory, the principal aspects of DEC and LoFEx are summarized. For comparison, a selected review of the state-of-the-art is presented for each domain. This thesis should serve...... as an introduction to the work developed and presented in the scientific articles collected as appendices. The DEC scheme has been applied successfully to the calculation of MP2, CCSD and CCSD(T) ground state energies. The intrinsic structure of DEC allows for a linear-scaling (with system size) and massively...
Range Separated Brueckner Coupled Cluster Doubles Theory
Shepherd, James J; Scuseria, Gustavo E
2013-01-01
We introduce a range-separation approximation to coupled cluster doubles (CCD) theory that successfully overcomes limitations of regular CCD when applied to the uniform electron gas. We combine the short-range ladder channel with the long-range ring channel in the presence of a Bruckner renormalized one-body interaction and obtain ground-state energies with an accuracy of 0.001 a.u./electron across a wide range of density regimes. Our scheme is particularly useful in the low-density and strongly-correlated regimes, where regular CCD has serious drawbacks. Moreover, we cure the infamous overcorrelation of approaches based on ring diagrams (i.e. the particle-hole random phase approximation). Our energies are further shown to have appropriate basis set and thermodynamic limit convergence, and overall this scheme promises energetic properties for realistic periodic and extended systems which existing methods do not possess.
Convergence of coupled cluster perturbation theory
Eriksen, Janus Juul; Matthews, Devin A; Jørgensen, Poul; Olsen, Jeppe
2016-01-01
The convergence of a recently proposed coupled cluster (CC) family of perturbation series [Eriksen et al., J. Chem. Phys. 140, 064108 (2014)], in which the energetic difference between a parent and a target CC model is expanded in orders of the M{\\o}ller-Plesset (MP) fluctuation potential, is investigated for four prototypical closed-shell systems (Ne, singlet methylene, distorted HF, and the fluoride anion) in standard and augmented basis sets. In these investigations, energy corrections of the various series have been calculated to high orders and their convergence radii determined by probing for possible front- and back-door intruder states. In summary, we conclude how it is primarily the choice of target state, and not the choice of parent state, which ultimately governs the convergence behavior of a given series. For example, restricting the target state to, say, triple or quadruple excitations might remove intruders present in series that target the full configuration interaction (FCI) limit, such as th...
Tucholska, Aleksandra M; Lesiuk, Michał; Moszynski, Robert
2017-01-21
We introduce a new method for the computation of the transition moments between the excited electronic states based on the expectation value formalism of the coupled cluster theory [B. Jeziorski and R. Moszynski, Int. J. Quantum Chem. 48, 161 (1993)]. The working expressions of the new method solely employ the coupled cluster operator T and an auxiliary operator S that is expressed as a finite commutator expansion in terms of T and T(†). In the approximation adopted in the present paper, the cluster expansion is limited to single, double, and linear triple excitations. The computed dipole transition probabilities for the singlet-singlet and triplet-triplet transitions in alkali earth atoms agree well with the available theoretical and experimental data. In contrast to the existing coupled cluster response theory, the matrix elements obtained by using our approach satisfy the Hermitian symmetry even if the excitations in the cluster operator are truncated, but the operator S is exact. The Hermitian symmetry is slightly broken if the commutator series for the operator S are truncated. As a part of the numerical evidence for the new method, we report calculations of the transition moments between the excited triplet states which have not yet been reported in the literature within the coupled cluster theory. Slater-type basis sets constructed according to the correlation-consistency principle are used in our calculations.
Tucholska, Aleksandra M.; Lesiuk, Michał; Moszynski, Robert
2017-01-01
We introduce a new method for the computation of the transition moments between the excited electronic states based on the expectation value formalism of the coupled cluster theory [B. Jeziorski and R. Moszynski, Int. J. Quantum Chem. 48, 161 (1993)]. The working expressions of the new method solely employ the coupled cluster operator T and an auxiliary operator S that is expressed as a finite commutator expansion in terms of T and T†. In the approximation adopted in the present paper, the cluster expansion is limited to single, double, and linear triple excitations. The computed dipole transition probabilities for the singlet-singlet and triplet-triplet transitions in alkali earth atoms agree well with the available theoretical and experimental data. In contrast to the existing coupled cluster response theory, the matrix elements obtained by using our approach satisfy the Hermitian symmetry even if the excitations in the cluster operator are truncated, but the operator S is exact. The Hermitian symmetry is slightly broken if the commutator series for the operator S are truncated. As a part of the numerical evidence for the new method, we report calculations of the transition moments between the excited triplet states which have not yet been reported in the literature within the coupled cluster theory. Slater-type basis sets constructed according to the correlation-consistency principle are used in our calculations.
Connected triple excitations in coupled-cluster calculations of hyperpolarizabilities: Neon
Rice, Julia E.; Scuseria, Gustavo E.; Lee, Timothy J.; Taylor, Peter R.; Almloef, Jan
1992-01-01
We have calculated the second hyperpolarizability gamma of neon using the CCSD(T) method. The accuracy of the CCSD(T) approach has been established by explicit comparison with the single, double and triple excitation coupled-cluster (CCSDT) method using extended basis sets that are known to be adequate for the description of gamma. Our best estimate for gamma(sub 0) of 110 +/- 3 a.u. is in good agreement with other recent theoretical values and with Shelton's recent experimental estimate of 108 +/- 2 a.u. Comparison of the MP2 and CCSD(T) hyperpolarizability values indicates that MP2 gives a very good description of the electron correlation contribution to gamma(sub 0). We have combined MP2 frequency-dependent corrections with the CCSD(T) gamma(sub 0) to yield values of gamma(-2 omega;omega,omega,0) and gamma(exp K)(-omega;omega,0,0).
Coupled-cluster interpretation of the photoelectron spectrum of Ag3 (.).
Bauman, Nicholas P; Hansen, Jared A; Piecuch, Piotr
2016-08-28
We use the scalar relativistic ionized equation-of-motion coupled-cluster (IP-EOMCC) approaches to investigate the photoelectron spectrum of Ag3 (-), examining the effects of basis set, number of correlated electrons, level of applied theory including up to 3-hole-2-particle terms, and geometry relaxation. By employing an IP-EOMCC-based extrapolation scheme, we are able to provide an accurate interpretation and complete assignment of peaks and other key features in the experimentally observed spectra, including electron binding energies as high as about 6.5 eV.
Bhowmik, Anal; Roy, Sourav; Majumder, Sonjoy
2016-01-01
This work presents precise calculations of important electromagnetic transition amplitudes along with detail of their many-body correlations using relativistic coupled cluster method. Studies of hyperfine interaction constants, useful for plasma diagnostic, with this correlation exhaustive many-body approach are another important area of this work. The calculated oscillator strengths of allowed transitions, amplitudes of forbidden transitions and lifetimes are compared with the other theoretical results wherever available and they show a good agreement. Hyperfine constants of ?different isotopes of W VI, presented in this paper will be helpful to get accurate picture of abundances of this element in different astronomical bodies.
Coupled Cluster studies of infinite nuclear matter
Baardsen, G; Hagen, G; Hjorth-Jensen, M
2013-01-01
The aim of this work is to develop the relevant formalism for performing Coupled Cluster calculations in nuclear matter and neutron star matter, including thereby important correlations to infinite order in the interaction and testing modern nuclear forces based on chiral effective field theory. Our formalism includes the exact treatment of the so-called Pauli operator in a partial wave expansion of the equation of state. Nuclear and neutron matter calculations are done using a coupled particle-particle and hole-hole ladder approximation. The coupled ladder equations are derived as an approximation of CC theory, leaving out particle-hole and non-linear diagrams from the CC doubles amplitude equation. This study is a first step toward CC calculations for nuclear and neutron matter. We present results for both symmetric nuclear matter and pure neutron matter employing state-of-the-art nucleon-nucleon interactions based on chiral effective field theory. We employ also the newly optimized chiral interaction [A. E...
Teale, Andrew M; Lutnæs, Ola B; Helgaker, Trygve; Tozer, David J; Gauss, Jürgen
2013-01-14
Accurate sets of benchmark nuclear-magnetic-resonance shielding constants and spin-rotation constants are calculated using coupled-cluster singles-doubles (CCSD) theory and coupled-cluster singles-doubles-perturbative-triples [CCSD(T)] theory, in a variety of basis sets consisting of (rotational) London atomic orbitals. The accuracy of the calculated coupled-cluster constants is established by a careful comparison with experimental data, taking into account zero-point vibrational corrections. Coupled-cluster basis-set convergence is analyzed and extrapolation techniques are employed to estimate basis-set-limit quantities, thereby establishing an accurate benchmark data set. Together with the set provided for rotational g-tensors and magnetizabilities in our previous work [O. B. Lutnæs, A. M. Teale, T. Helgaker, D. J. Tozer, K. Ruud, and J. Gauss, J. Chem. Phys. 131, 144104 (2009)], it provides a substantial source of consistently calculated high-accuracy data on second-order magnetic response properties. The utility of this benchmark data set is demonstrated by examining a wide variety of Kohn-Sham exchange-correlation functionals for the calculation of these properties. None of the existing approximate functionals provide an accuracy competitive with that provided by CCSD or CCSD(T) theory. The need for a careful consideration of vibrational effects is clearly illustrated. Finally, the pure coupled-cluster results are compared with the results of Kohn-Sham calculations constrained to give the same electronic density. Routes to future improvements are discussed in light of this comparison.
An efficient and near linear scaling pair natural orbital based local coupled cluster method
Riplinger, Christoph; Neese, Frank
2013-01-01
In previous publications, it was shown that an efficient local coupled cluster method with single- and double excitations can be based on the concept of pair natural orbitals (PNOs) [F. Neese, A. Hansen, and D. G. Liakos, J. Chem. Phys. 131, 064103 (2009), 10.1063/1.3173827]. The resulting local pair natural orbital-coupled-cluster single double (LPNO-CCSD) method has since been proven to be highly reliable and efficient. For large molecules, the number of amplitudes to be determined is reduced by a factor of 105-106 relative to a canonical CCSD calculation on the same system with the same basis set. In the original method, the PNOs were expanded in the set of canonical virtual orbitals and single excitations were not truncated. This led to a number of fifth order scaling steps that eventually rendered the method computationally expensive for large molecules (e.g., >100 atoms). In the present work, these limitations are overcome by a complete redesign of the LPNO-CCSD method. The new method is based on the combination of the concepts of PNOs and projected atomic orbitals (PAOs). Thus, each PNO is expanded in a set of PAOs that in turn belong to a given electron pair specific domain. In this way, it is possible to fully exploit locality while maintaining the extremely high compactness of the original LPNO-CCSD wavefunction. No terms are dropped from the CCSD equations and domains are chosen conservatively. The correlation energy loss due to the domains remains below 8800 basis functions and >450 atoms. In all larger test calculations done so far, the LPNO-CCSD step took less time than the preceding Hartree-Fock calculation, provided no approximations have been introduced in the latter. Thus, based on the present development reliable CCSD calculations on large molecules with unprecedented efficiency and accuracy are realized.
Maitra, Rahul; Akinaga, Yoshinobu; Nakajima, Takahito
2017-08-01
A single reference coupled cluster theory that is capable of including the effect of connected triple excitations has been developed and implemented. This is achieved by regrouping the terms appearing in perturbation theory and parametrizing through two different sets of exponential operators: while one of the exponentials, involving general substitution operators, annihilates the ground state but has a non-vanishing effect when it acts on the excited determinant, the other is the regular single and double excitation operator in the sense of conventional coupled cluster theory, which acts on the Hartree-Fock ground state. The two sets of operators are solved as coupled non-linear equations in an iterative manner without significant increase in computational cost than the conventional coupled cluster theory with singles and doubles excitations. A number of physically motivated and computationally advantageous sufficiency conditions are invoked to arrive at the working equations and have been applied to determine the ground state energies of a number of small prototypical systems having weak multi-reference character. With the knowledge of the correlated ground state, we have reconstructed the triple excitation operator and have performed equation of motion with coupled cluster singles, doubles, and triples to obtain the ionization potential and excitation energies of these molecules as well. Our results suggest that this is quite a reasonable scheme to capture the effect of connected triple excitations as long as the ground state remains weakly multi-reference.
Report of a Workshop on Parallelization of Coupled Cluster Methods
Rodney J. Bartlett Erik Deumens
2008-05-08
The benchmark, ab initio quantum mechanical methods for molecular structure and spectra are now recognized to be coupled-cluster theory. To benefit from the transiiton to tera- and petascale computers, such coupled-cluster methods must be created to run in a scalable fashion. This Workshop, held as a aprt of the 48th annual Sanibel meeting, at St. Simns, Island, GA, addressed that issue. Representatives of all the principal scientific groups who are addressing this topic were in attendance, to exchange information about the problem and to identify what needs to be done in the future. This report summarized the conclusions of the workshop.
Equation-of-motion coupled cluster perturbation theory revisited
Eriksen, Janus Juul; Jørgensen, Poul; Olsen, Jeppe
2014-01-01
The equation-of-motion coupled cluster (EOM-CC) framework has been used for deriving a novel series of perturbative corrections to the coupled cluster singles and doubles energy that formally con- verges towards the full configuration interaction energy limit. The series is based on a Møller-Ples......-Plesset partitioning of the Hamiltonian and thus size extensive at any order in the perturbation, thereby rem- edying the major deficiency inherent to previous perturbation series based on the EOM-CC ansatz. © 2014 AIP Publishing LLC. [http://dx.doi.org/10.1063/1.4873138]...
Equation-of-motion coupled cluster perturbation theory revisited
Eriksen, Janus Juul; Jørgensen, Poul; Olsen, Jeppe;
2014-01-01
The equation-of-motion coupled cluster (EOM-CC) framework has been used for deriving a novel series of perturbative corrections to the coupled cluster singles and doubles energy that formally con- verges towards the full configuration interaction energy limit. The series is based on a Møller-Ples......-Plesset partitioning of the Hamiltonian and thus size extensive at any order in the perturbation, thereby rem- edying the major deficiency inherent to previous perturbation series based on the EOM-CC ansatz. © 2014 AIP Publishing LLC. [http://dx.doi.org/10.1063/1.4873138]...
Feller, David, E-mail: dfeller@owt.com; Peterson, Kirk A. [Department of Chemistry, Washington State University, Pullman, Washington 99164-4630 (United States); Davidson, Ernest R. [Department of Chemistry, University of Washington, Seattle, Washington 98195-1700 (United States)
2014-09-14
A systematic sequence of configuration interaction and coupled cluster calculations were used to describe selected low-lying singlet and triplet vertically excited states of ethylene with the goal of approaching the all electron, full configuration interaction/complete basis set limit. Included among these is the notoriously difficult, mixed valence/Rydberg {sup 1}B{sub 1u} V state. Techniques included complete active space and iterative natural orbital configuration interaction with large reference spaces which led to variational spaces of 1.8 × 10{sup 9} parameters. Care was taken to avoid unintentionally biasing the results due to the widely recognized sensitivity of the V state to the details of the calculation. The lowest vertical and adiabatic ionization potentials to the {sup 2}B{sub 3u} and {sup 2}B{sub 3} states were also determined. In addition, the heat of formation of twisted ethylene {sup 3}A{sub 1} was obtained from large basis set coupled cluster theory calculations including corrections for core/valence, scalar relativistic and higher order correlation recovery.
Liakos, Dimitrios G; Neese, Frank
2015-09-08
The recently developed domain-based local pair natural orbital coupled cluster theory with single, double, and perturbative triple excitations (DLPNO-CCSD(T)) delivers results that are closely approaching those of the parent canonical coupled cluster method at a small fraction of the computational cost. A recent extended benchmark study established that, depending on the three main truncation thresholds, it is possible to approach the canonical CCSD(T) results within 1 kJ (default setting, TightPNO), 1 kcal/mol (default setting, NormalPNO), and 2-3 kcal (default setting, LoosePNO). Although thresholds for calculations with TightPNO are 2-4 times slower than those based on NormalPNO thresholds, they are still many orders of magnitude faster than canonical CCSD(T) calculations, even for small and medium sized molecules where there is little locality. The computational effort for the coupled cluster step scales nearly linearly with system size. Since, in many instances, the coupled cluster step in DLPNO-CCSD(T) is cheaper or at least not much more expensive than the preceding Hartree-Fock calculation, it is useful to compare the method against modern density functional theory (DFT), which requires an effort comparable to that of Hartree-Fock theory (at least if Hartree-Fock exchange is part of the functional definition). Double hybrid density functionals (DHDF's) even require a MP2-like step. The purpose of this article is to evaluate the cost vs accuracy ratio of DLPNO-CCSD(T) against modern DFT (including the PBE, B3LYP, M06-2X, B2PLYP, and B2GP-PLYP functionals and, where applicable, their van der Waals corrected counterparts). To eliminate any possible bias in favor of DLPNO-CCSD(T), we have chosen established benchmark sets that were specifically proposed for evaluating DFT functionals. It is demonstrated that DLPNO-CCSD(T) with any of the three default thresholds is more accurate than any of the DFT functionals. Furthermore, using the aug-cc-pVTZ basis set and
Simulation of the photodetachment spectrum of HHfO- using coupled-cluster calculations
Mok, Daniel K. W.; Dyke, John M.; Lee, Edmond P. F.
2016-12-01
The photodetachment spectrum of HHfO- was simulated using restricted-spin coupled-cluster single-double plus perturbative triple {RCCSD(T)} calculations performed on the ground electronic states of HHfO and HHfO-, employing basis sets of up to quintuple-zeta quality. The computed RCCSD(T) electron affinity of 1.67 ± 0.02 eV at the complete basis set limit, including Hf 5s25p6 core correlation and zero-point energy corrections, agrees well with the experimental value of 1.70 ± 0.05 eV from a recent photodetachment study [X. Li et al., J. Chem. Phys. 136, 154306 (2012)]. For the simulation, Franck-Condon factors were computed which included allowances for anharmonicity and Duschinsky rotation. Comparisons between simulated and experimental spectra confirm the assignments of the molecular carrier and electronic states involved but suggest that the experimental vibrational structure has suffered from poor signal-to-noise ratio. An alternative assignment of the vibrational structure to that suggested in the experimental work is presented.
Haghdani, Shokouh; Åstrand, Per-Olof; Koch, Henrik
2016-02-01
We have calculated the electronic optical rotation of seven molecules using coupled cluster singles-doubles (CCSD) and the second-order approximation (CC2) employing the aug-cc-pVXZ (X = D, T, or Q) basis sets. We have also compared to time-dependent density functional theory (TDDFT) by utilizing two functionals B3LYP and CAM-B3LYP and the same basis sets. Using relative and absolute error schemes, our calculations demonstrate that the CAM-B3LYP functional predicts optical rotation with the minimum deviations compared to CCSD at λ = 355 and 589.3 nm. Furthermore, our results illustrate that the aug-cc-pVDZ basis set provides the optical rotation in good agreement with the larger basis sets for molecules not possessing small-angle optical rotation at λ = 589.3 nm. We have also performed several two-point inverse power extrapolations for the basis set convergence, i.e., OR(∞) + AX(-n), using the CC2 model at λ = 355 and 589.3 nm. Our results reveal that a two-point inverse power extrapolation with the aug-cc-pVTZ and aug-cc-pVQZ basis sets at n = 5 provides optical rotation deviations similar to those of aug-cc-pV5Z with respect to the basis limit.
A view on coupled cluster perturbation theory using a bivariational Lagrangian formulation
Kristensen, Kasper; Matthews, Devin A; Olsen, Jeppe; Jørgensen, Poul
2015-01-01
We consider two distinct coupled cluster (CC) perturbation series that both expand the difference between the energies of the CCSD (CC with single and double excitations) and CCSDT (CC with single, double, and triple excitations) models in orders of the M{\\o}ller-Plesset fluctuation potential. We initially introduce the E-CCSD(T-$n$) series, in which the CCSD amplitude equations are satisfied at the expansion point, and compare it to the recently developed CCSD(T-$n$) series [J. Chem. Phys. 140, 064108 (2014)], in which not only the CCSD amplitude, but also the CCSD multiplier equations are satisfied at the expansion point. Both series are term-wise size extensive and formally converge towards the CCSDT target energy. However, the two series are different, and the CCSD(T-$n$) series is found to exhibit a more rapid convergence up through the series, which we trace back to the fact that more information at the expansion point is utilized than for the E-CCSD(T-$n$) series. The present analysis can be generalize...
Kuś, Tomasz; Bartlett, Rodney J.
2008-09-01
The doublet and quartet excited states of the formyl radical have been studied by the equation-of-motion (EOM) coupled cluster (CC) method. The Sz spin-conserving singles and doubles (EOM-EE-CCSD) and singles, doubles, and triples (EOM-EE-CCSDT) approaches, as well as the spin-flipped singles and doubles (EOM-SF-CCSD) method have been applied, subject to unrestricted Hartree-Fock (HF), restricted open-shell HF, and quasirestricted HF references. The structural parameters, vertical and adiabatic excitation energies, and harmonic vibrational frequencies have been calculated. The issue of the reference function choice for the spin-flipped (SF) method and its impact on the results has been discussed using the experimental data and theoretical results available. The results show that if the appropriate reference function is chosen so that target states differ from the reference by only single excitations, then EOM-EE-CCSD and EOM-SF-CCSD methods give a very good description of the excited states. For the states that have a non-negligible contribution of the doubly excited configurations one is able to use the SF method with such a reference function, that in most cases the performance of the EOM-SF-CCSD method is better than that of the EOM-EE-CCSD approach.
Local Correlation Calculations Using Standard and Renormalized Coupled-Cluster Methods
Piecuch, Piotr; Li, Wei; Gour, Jeffrey
2009-03-01
Local correlation variants of the coupled-cluster (CC) theory with singles and doubles (CCSD) and CC methods with singles, doubles, and non-iterative triples, including CCSD(T) and the completely renormalized CR-CC(2,3) approach, are developed. The main idea of the resulting CIM-CCSD, CIM-CCSD(T), and CIM-CR-CC(2,3) methods is the realization of the fact that the total correlation energy of a large system can be obtained as a sum of contributions from the occupied orthonormal localized molecular orbitals and their respective occupied and unoccupied orbital domains. The CIM-CCSD, CIM-CCSD(T), and CIM-CR-CC(2,3) algorithms are characterized by the linear scaling of the total CPU time with the system size and embarrassing parallelism. By comparing the results of the canonical and CIM-CC calculations for normal alkanes and water clusters, it is demonstrated that the CIM-CCSD, CIM-CCSD(T), and CIM-CR-CC(2,3) approaches recover the corresponding canonical CC correlation energies to within 0.1 % or so, while offering savings in the computer effort by orders of magnitude. By examining the dissociation of dodecane into C11H23 and CH3 and several lowest-energy structures of the (H2O)n clusters, it is shown that the CIM-CC methods accurately reproduce the relative energetics of the corresponding canonical CC calculations.
Xu, Xuefei; Zhang, Wenjing; Tang, Mingsheng; Truhlar, Donald G
2015-05-12
Coupled-cluster (CC) methods have been extensively used as the high-level approach in quantum electronic structure theory to predict various properties of molecules when experimental results are unavailable. It is often assumed that CC methods, if they include at least up to connected-triple-excitation quasiperturbative corrections to a full treatment of single and double excitations (in particular, CCSD(T)), and a very large basis set, are more accurate than Kohn-Sham (KS) density functional theory (DFT). In the present work, we tested and compared the performance of standard CC and KS methods on bond energy calculations of 20 3d transition metal-containing diatomic molecules against the most reliable experimental data available, as collected in a database called 3dMLBE20. It is found that, although the CCSD(T) and higher levels CC methods have mean unsigned deviations from experiment that are smaller than most exchange-correlation functionals for metal-ligand bond energies of transition metals, the improvement is less than one standard deviation of the mean unsigned deviation. Furthermore, on average, almost half of the 42 exchange-correlation functionals that we tested are closer to experiment than CCSD(T) with the same extended basis set for the same molecule. The results show that, when both relativistic and core-valence correlation effects are considered, even the very high-level (expensive) CC method with single, double, triple, and perturbative quadruple cluster operators, namely, CCSDT(2)Q, averaged over 20 bond energies, gives a mean unsigned deviation (MUD(20) = 4.7 kcal/mol when one correlates only valence, 3p, and 3s electrons of transition metals and only valence electrons of ligands, or 4.6 kcal/mol when one correlates all core electrons except for 1s shells of transition metals, S, and Cl); and that is similar to some good xc functionals (e.g., B97-1 (MUD(20) = 4.5 kcal/mol) and PW6B95 (MUD(20) = 4.9 kcal/mol)) when the same basis set is used. We
Eriksen, Janus J; Matthews, Devin A; Jørgensen, Poul; Gauss, Jürgen
2016-05-21
The accuracy at which total energies of open-shell atoms and organic radicals may be calculated is assessed for selected coupled cluster perturbative triples expansions, all of which augment the coupled cluster singles and doubles (CCSD) energy by a non-iterative correction for the effect of triple excitations. Namely, the second- through sixth-order models of the recently proposed CCSD(T-n) triples series [J. J. Eriksen et al., J. Chem. Phys. 140, 064108 (2014)] are compared to the acclaimed CCSD(T) model for both unrestricted as well as restricted open-shell Hartree-Fock (UHF/ROHF) reference determinants. By comparing UHF- and ROHF-based statistical results for a test set of 18 modest-sized open-shell species with comparable RHF-based results, no behavioral differences are observed for the higher-order models of the CCSD(T-n) series in their correlated descriptions of closed- and open-shell species. In particular, we find that the convergence rate throughout the series towards the coupled cluster singles, doubles, and triples (CCSDT) solution is identical for the two cases. For the CCSD(T) model, on the other hand, not only its numerical consistency, but also its established, yet fortuitous cancellation of errors breaks down in the transition from closed- to open-shell systems. The higher-order CCSD(T-n) models (orders n > 3) thus offer a consistent and significant improvement in accuracy relative to CCSDT over the CCSD(T) model, equally for RHF, UHF, and ROHF reference determinants, albeit at an increased computational cost.
Eriksen, Janus J; Jørgensen, Poul; Gauss, Jürgen
2016-01-01
We extend our assessment of the potential of perturbative coupled cluster (CC) expansions for a test set of open-shell species to the description of quadruple excitations. In doing so, we compare the prominent CCSDT(Q) and lambda-CCSDT(Q) (a-CCSDT(Q)) models, in which the CC singles, doubles, and triples (CCSDT) energy is augmented by similar corrections for quadruple excitations, to the second- through sixth-order models of the CCSDT(Q-n) quadruples series, which is based on a CCSDT rather than an HF zeroth-order state. By comparing the models in terms of the size-intensive recovery of as well as the total deviation from the quadruples contribution to CC singles, doubles, triples, and quadruples (CCSDTQ) energies, we find (i) that the accuracy offered by the CCSDT(Q) and a-CCSDT(Q) models is strongly dependent on the spin of the molecular ground state - like for the CCSD(T) model in the first part of the present series [arXiv:1512.02846] - and (ii) that the performance of the CCSDT(Q-n) models is practically...
Coupled Cluster Channels in the Homogeneous Electron Gas
Shepherd, James J; Scuseria, Gustavo E
2013-01-01
We discuss diagrammatic modifications to the coupled cluster doubles (CCD) equations, wherein different groups of terms out of rings, ladders, crossed-rings and mosaics can be removed to form approximations to the coupled cluster method, of interest due to their similarity with various types of random phase approximations. The finite uniform electron gas is benchmarked for 14- and 54-electron systems at the complete basis set limit over a wide density range and performance of different flavours of CCD are determined. These results confirm that rings generally overcorrelate and ladders generally undercorrelate; mosaics-only CCD yields a result surprisingly close to CCD. We use a recently developed numerical analysis [J. J. Shepherd and A. Gr\\"uneis, Phys. Rev. Lett. 110, 226401 (2013)] to study the behaviours of these methods in the thermodynamic limit. We determine that the mosaics, on forming the Brueckner Hamltonian, open a gap in the effective one-particle eigenvalues at the Fermi energy. Numerical evidenc...
Translationally-invariant coupled-cluster method for finite systems
Guardiola, R; Navarro, J; Portesi, M
1998-01-01
The translational invariant formulation of the coupled-cluster method is presented here at the complete SUB(2) level for a system of nucleons treated as bosons. The correlation amplitudes are solution of a non-linear coupled system of equations. These equations have been solved for light and medium systems, considering the central but still semi-realistic nucleon-nucleon S3 interaction.
Analytic evaluation of Raman intensities in coupled-cluster theory
Gauss, Jürgen; Kallay, Mihaly; O'Neill, Darragh P.
2008-01-01
Abstract We present the first implementation for the analytic calculation of polarizability derivatives using coupled-cluster theory. These derivatives are related to the intensity of bands seen in Raman spectroscopy, and are therefore important quantities which can also be measured experimentally. The required theory of analytic third derivatives is discussed and also connected to response theory to allow the calculation of frequency-dependent quantities. This work includes the...
Time-dependent coupled-cluster method for atomic nuclei
Pigg, D A; Nam, H; Papenbrock, T
2012-01-01
We study time-dependent coupled-cluster theory in the framework of nuclear physics. Based on Kvaal's bi-variational formulation of this method [S. Kvaal, arXiv:1201.5548], we explicitly demonstrate that observables that commute with the Hamiltonian are conserved under time evolution. We explore the role of the energy and of the similarity-transformed Hamiltonian under real and imaginary time evolution and relate the latter to similarity renormalization group transformations. Proof-of-principle computations of He-4 and O-16 in small model spaces, and computations of the Lipkin model illustrate the capabilities of the method.
The Integral- and Intermediate-Screened Coupled-Cluster Method
Sørensen, L K
2016-01-01
We present the formulation and implementation of the integral- and intermediate-screened coupled-cluster method (ISSCC). The IISCC method gives a simple and rigorous integral and intermediate screening (IIS) of the coupled-cluster method and will significantly reduces the scaling for all orders of the CC hierarchy exactly like seen for the integral-screened configuration-interaction method (ISCI). The rigorous IIS in the IISCC gives a robust and adjustable error control which should allow for the possibility of converging the energy without any loss of accuracy while retaining low or linear scaling at the same time. The derivation of the IISCC is performed in a similar fashion as in the ISCI where we show that the tensor contractions for the nested commutators are separable up to an overall sign and that this separability can lead to a rigorous IIS. In the nested commutators the integrals are screened in the first tensor contraction and the intermediates are screened in all successive tensor contractions. The...
Mapping the Generator Coordinate Method to the Coupled Cluster Approach
Stuber, Jason L
2015-01-01
The generator coordinate method (GCM) casts the wavefunction as an integral over a weighted set of non-orthogonal single determinantal states. In principle this representation can be used like the configuration interaction (CI) or shell model to systematically improve the approximate wavefunction towards an exact solution. In practice applications have generally been limited to systems with less than three degrees of freedom. This bottleneck is directly linked to the exponential computational expense associated with the numerical projection of broken symmetry Hartree-Fock (HF) or Hartree-Fock-Bogoliubov (HFB) wavefunctions and to the use of a variational rather than a bi-variational expression for the energy. We circumvent these issues by choosing a hole-particle representation for the generator and applying algebraic symmetry projection, via the use of tensor operators and the invariant mean (operator average). The resulting GCM formulation can be mapped directly to the coupled cluster (CC) approach, leading...
Automatic derivation and evaluation of vibrational coupled cluster theory equations
Seidler, Peter; Christiansen, Ove
2009-12-01
A scheme for automatic derivation and evaluation of the expressions occurring in vibrational coupled cluster theory is introduced. The method is based on a Baker-Campbell-Hausdorff expansion of the similarity transformed Hamiltonian and is general both with respect to the excitation level in the parameter space and the mode coupling level in the Hamiltonian. In addition to deriving general expressions, intermediates that lower the computational scaling are automatically detected. The final equations are then evaluated. Due to the commutator based nature of the algorithm, it is also applicable to the evaluation of quantities needed for response theory. Different aspects of the theory and implementation are illustrated by calculations on model systems. Furthermore, all fundamental excitation energies of ethylene oxide are calculated.
Coupled cluster calculations of neutron-rich nuclei
Hagen, Gaute
2016-09-01
In this talk I will present recent highlights from ab initio computations of atomic nuclei using coupled-cluster methods with state-of-the-art interactions from chiral effective field theory (EFT). The recent progress in computing nuclei from scratch is based on new optimizations of interactions from chiral EFT, and ab initio methods with a polynomial computational cost together with available super computing resources. The physics advancements I will discuss include: (i) accurate nuclear binding energies and radii of light and medium-mass nuclei, (ii) the neutron distribution and electric dipole polarizability of the nucleus 48Ca, (iii) and the structure of the rare nucleus 78Ni from first principles. All these quantities are currently targeted by precision measurements worldwide.
Lipparini, Filippo; Kirsch, Till; Köhn, Andreas; Gauss, Jürgen
2017-07-11
We combine internally contracted multireference coupled cluster theory with a four-component treatment of scalar-relativistic effects based on the spin-free Dirac-Coulomb Hamiltonian. This strategy allows for a rigorous treatment of static and dynamic correlation as well as scalar-relativistic effects, which makes it viable to describe molecules containing heavy transition elements. The use of a spin-free formalism limits the impact of the four-component treatment on the computational cost to the non-rate-determining steps of the calculations. We apply the newly developed method to the lowest singlet and triplet states of the monoxides of titanium, zirconium, and hafnium and show how the interplay between electronic correlation and relativistic effects explains the electronic structure of such molecules.
Tu, Zhe-Yan; Wang, Wen-Liang; Li, Ren-Zhong; Xia, Cai-Juan; Li, Lian-Bi
2016-07-01
The CCSD(T) approach based on two-component relativistic effective core potential with spin-orbit interaction just included in coupled cluster iteration is adopted to study the spectroscopic constants of ground states of Kr2, Xe2 and Rn2 dimers. The spectroscopic constants have significant basis set dependence. Extrapolation to the complete basis set limit provides the most accurate values. The spin-orbit interaction hardly affects the spectroscopic constants of Kr2 and Xe2. However, the equilibrium bond length is shortened about 0.013 Å and the dissociation energy is augmented about 18 cm-1 by the spin-orbit interaction for Rn2 in the complete basis set limit.
Shen, Jun; Piecuch, Piotr
2012-04-01
We have recently suggested the CC(P;Q) methodology that can correct energies obtained in the active-space coupled-cluster (CC) or equation-of-motion (EOM) CC calculations, which recover much of the nondynamical and some dynamical electron correlation effects, for the higher-order, mostly dynamical, correlations missing in the active-space CC/EOMCC considerations. It is shown that one can greatly improve the description of biradical transition states, both in terms of the resulting energy barriers and total energies, by combining the CC approach with singles, doubles, and active-space triples, termed CCSDt, with the CC(P;Q)-style correction due to missing triple excitations defining the CC(t;3) approximation.
Coupled-cluster singles and doubles for extended systems
Hirata, So; Podeszwa, Rafał; Tobita, Motoi; Bartlett, Rodney J.
2004-02-01
Coupled-cluster theory with connected single and double excitation operators (CCSD) and related approximations, such as linearized CCSD, quadratic configuration interaction with single and double excitation operators, coupled-cluster with connected double excitation operator (CCD), linearized CCD, approximate CCD, and second- and third-order many-body perturbation theories, are formulated and implemented for infinitely extended one-dimensional systems (polymers), on the basis of the periodic boundary conditions and distance-based screening of integrals, density matrix elements, and excitation amplitudes. The variation of correlation energies with the truncation radii of short- and long-range lattice sums and with the number of wave vector sampling points in the first Brillouin zone is examined for polyethylene, polyacetylene, and polyyne, and is shown to be a function of the degree of π-electron conjugation or the fundamental band gaps. The t2 and t1 amplitudes in the atomic orbital (AO) basis are obtained by first computing the t amplitudes in the Bloch-orbital basis and subsequently back-transforming them into the AO basis. The plot of these AO-based t amplitudes as a function of unit cells also indicates that the t2 amplitudes of polyacetylene and polyyne exhibit appreciably slower decay than those of polyethylene, although the asymptotic decay behavior is invariably 1/r3. The AO-based t1 amplitudes appear to correlate strongly with the electronic structure, and they decay seemingly exponentially for polyethylene whereas they stay at a constant magnitude across the seventh nearest neighbors of polyacetylene and polyyne, which attests to far reaching effects of nondynamical electron correlation mediated by orbital rotation. Nonetheless, the unit cell contributions to the correlation energies taper below 10-6 hartree after 15 Å for all three polymers. The basis set dependence of the decay behavior of t2 amplitudes is also examined for linear hydrogen fluoride
Coupled-cluster methods for core-hole dynamics
Picon, Antonio; Cheng, Lan; Hammond, Jeff R.; Stanton, John F.; Southworth, Stephen H.
2014-05-01
Coupled cluster (CC) is a powerful numerical method used in quantum chemistry in order to take into account electron correlation with high accuracy and size consistency. In the CC framework, excited, ionized, and electron-attached states can be described by the equation of motion (EOM) CC technique. However, bringing CC methods to describe molecular dynamics induced by x rays is challenging. X rays have the special feature of interacting with core-shell electrons that are close to the nucleus. Core-shell electrons can be ionized or excited to a valence shell, leaving a core-hole that will decay very fast (e.g. 2.4 fs for K-shell of Ne) by emitting photons (fluorescence process) or electrons (Auger process). Both processes are a clear manifestation of a many-body effect, involving electrons in the continuum in the case of Auger processes. We review our progress of developing EOM-CC methods for core-hole dynamics. Results of the calculations will be compared with measurements on core-hole decays in atomic Xe and molecular XeF2. This work is funded by the Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy, under Contract No. DE-AC02-06CH11357.
Efficiency of a Multi-Reference Coupled Cluster method
Giner, Emmanuel; Scemama, Anthony; Malrieu, Jean Paul
2015-01-01
The multi-reference Coupled Cluster method first proposed by Meller et al (J. Chem. Phys. 1996) has been implemented and tested. Guess values of the amplitudes of the single and double excitations (the ${\\hat T}$ operator) on the top of the references are extracted from the knowledge of the coefficients of the Multi Reference Singles and Doubles Configuration Interaction (MRSDCI) matrix. The multiple parentage problem is solved by scaling these amplitudes on the interaction between the references and the Singles and Doubles. Then one proceeds to a dressing of the MRSDCI matrix under the effect of the Triples and Quadruples, the coefficients of which are estimated from the action of ${\\hat T}^2$. This dressing follows the logics of the intermediate effective Hamiltonian formalism. The dressed MRSDCI matrix is diagonalized and the process is iterated to convergence. The method is tested on a series of benchmark systems from Complete Active Spaces (CAS) involving 2 or 4 active electrons up to bond breakings. The...
Coupled-cluster based basis sets for valence correlation calculations
Claudino, Daniel; Gargano, Ricardo; Bartlett, Rodney J.
2016-03-01
Novel basis sets are generated that target the description of valence correlation in atoms H through Ar. The new contraction coefficients are obtained according to the Atomic Natural Orbital (ANO) procedure from CCSD(T) (coupled-cluster singles and doubles with perturbative triples correction) density matrices starting from the primitive functions of Dunning et al. [J. Chem. Phys. 90, 1007 (1989); ibid. 98, 1358 (1993); ibid. 100, 2975 (1993)] (correlation consistent polarized valence X-tuple zeta, cc-pVXZ). The exponents of the primitive Gaussian functions are subject to uniform scaling in order to ensure satisfaction of the virial theorem for the corresponding atoms. These new sets, named ANO-VT-XZ (Atomic Natural Orbital Virial Theorem X-tuple Zeta), have the same number of contracted functions as their cc-pVXZ counterparts in each subshell. The performance of these basis sets is assessed by the evaluation of the contraction errors in four distinct computations: correlation energies in atoms, probing the density in different regions of space via (-3 ≤ n ≤ 3) in atoms, correlation energies in diatomic molecules, and the quality of fitting potential energy curves as measured by spectroscopic constants. All energy calculations with ANO-VT-QZ have contraction errors within "chemical accuracy" of 1 kcal/mol, which is not true for cc-pVQZ, suggesting some improvement compared to the correlation consistent series of Dunning and co-workers.
Banik, Subrata; Pal, Sourav; Prasad, M Durga
2010-10-12
An effective operator approach based on the coupled cluster method is described and applied to calculate vibrational expectation values and absolute transition matrix elements. Coupled cluster linear response theory (CCLRT) is used to calculate excited states. The convergence pattern of these properties with the rank of the excitation operator is studied. The method is applied to a water molecule. Arponen-type double similarity transformation in extended coupled cluster (ECCM) framework is also used to generate an effective operator, and the convergence pattern of these properties is compared to the normal coupled cluster (NCCM) approach. It is found that the coupled cluster method provides an accurate description of these quantities for low lying vibrational excited states. The ECCM provides a significant improvement for the calculation of the transition matrix elements.
Approximating electronically excited states with equation-of-motion linear coupled-cluster theory
Byrd, Jason N.; Rishi, Varun; Perera, Ajith; Bartlett, Rodney J.
2015-10-01
A new perturbative approach to canonical equation-of-motion coupled-cluster theory is presented using coupled-cluster perturbation theory. A second-order Møller-Plesset partitioning of the Hamiltonian is used to obtain the well known equation-of-motion many-body perturbation theory equations and two new equation-of-motion methods based on the linear coupled-cluster doubles and linear coupled-cluster singles and doubles wavefunctions. These new methods are benchmarked against very accurate theoretical and experimental spectra from 25 small organic molecules. It is found that the proposed methods have excellent agreement with canonical equation-of-motion coupled-cluster singles and doubles state for state orderings and relative excited state energies as well as acceptable quantitative agreement for absolute excitation energies compared with the best estimate theory and experimental spectra.
Riplinger, Christoph; Pinski, Peter; Becker, Ute; Neese, Frank, E-mail: frank.neese@cec.mpg.de, E-mail: evaleev@vt.edu [Max Planck Institute for Chemical Energy Conversion, Stiftstr. 34-36, D-45470 Mülheim an der Ruhr (Germany); Valeev, Edward F., E-mail: frank.neese@cec.mpg.de, E-mail: evaleev@vt.edu [Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061 (United States)
2016-01-14
Domain based local pair natural orbital coupled cluster theory with single-, double-, and perturbative triple excitations (DLPNO-CCSD(T)) is a highly efficient local correlation method. It is known to be accurate and robust and can be used in a black box fashion in order to obtain coupled cluster quality total energies for large molecules with several hundred atoms. While previous implementations showed near linear scaling up to a few hundred atoms, several nonlinear scaling steps limited the applicability of the method for very large systems. In this work, these limitations are overcome and a linear scaling DLPNO-CCSD(T) method for closed shell systems is reported. The new implementation is based on the concept of sparse maps that was introduced in Part I of this series [P. Pinski, C. Riplinger, E. F. Valeev, and F. Neese, J. Chem. Phys. 143, 034108 (2015)]. Using the sparse map infrastructure, all essential computational steps (integral transformation and storage, initial guess, pair natural orbital construction, amplitude iterations, triples correction) are achieved in a linear scaling fashion. In addition, a number of additional algorithmic improvements are reported that lead to significant speedups of the method. The new, linear-scaling DLPNO-CCSD(T) implementation typically is 7 times faster than the previous implementation and consumes 4 times less disk space for large three-dimensional systems. For linear systems, the performance gains and memory savings are substantially larger. Calculations with more than 20 000 basis functions and 1000 atoms are reported in this work. In all cases, the time required for the coupled cluster step is comparable to or lower than for the preceding Hartree-Fock calculation, even if this is carried out with the efficient resolution-of-the-identity and chain-of-spheres approximations. The new implementation even reduces the error in absolute correlation energies by about a factor of two, compared to the already accurate
Landau, Arie
2013-07-07
This paper presents a new method for calculating spectroscopic properties in the framework of response theory utilizing a sequence of similarity transformations (STs). The STs are preformed using the coupled cluster (CC) and Fock-space coupled cluster operators. The linear and quadratic response functions of the new similarity transformed CC response (ST-CCR) method are derived. The poles of the linear response yield excitation-energy (EE) expressions identical to the ones in the similarity transformed equation-of-motion coupled cluster (STEOM-CC) approach. ST-CCR and STEOM-CC complement each other, in analogy to the complementarity of CC response (CCR) and equation-of-motion coupled cluster (EOM-CC). ST-CCR/STEOM-CC and CCR/EOM-CC yield size-extensive and size-intensive EEs, respectively. Other electronic-properties, e.g., transition dipole strengths, are also size-extensive within ST-CCR, in contrast to STEOM-CC. Moreover, analysis suggests that in comparison with CCR, the ST-CCR expressions may be confined to a smaller subspace, however, the precise scope of the truncation can only be determined numerically. In addition, reformulation of the time-independent STEOM-CC using the same parameterization as in ST-CCR, as well as an efficient truncation scheme, is presented. The shown convergence of the time-dependent and time-independent expressions displays the completeness of the presented formalism.
Eriksen, Janus J.; Matthews, Devin A.; Jørgensen, Poul; Gauss, Jürgen
2016-05-01
We extend our assessment of the potential of perturbative coupled cluster (CC) expansions for a test set of open-shell atoms and organic radicals to the description of quadruple excitations. Namely, the second- through sixth-order models of the recently proposed CCSDT(Q-n) quadruples series [J. J. Eriksen et al., J. Chem. Phys. 140, 064108 (2014)] are compared to the prominent CCSDT(Q) and ΛCCSDT(Q) models. From a comparison of the models in terms of their recovery of total CC singles, doubles, triples, and quadruples (CCSDTQ) energies, we find that the performance of the CCSDT(Q-n) models is independent of the reference used (unrestricted or restricted (open-shell) Hartree-Fock), in contrast to the CCSDT(Q) and ΛCCSDT(Q) models, for which the accuracy is strongly dependent on the spin of the molecular ground state. By further comparing the ability of the models to recover relative CCSDTQ total atomization energies, the discrepancy between them is found to be even more pronounced, stressing how a balanced description of both closed- and open-shell species—as found in the CCSDT(Q-n) models—is indeed of paramount importance if any perturbative CC model is to be of chemical relevance for high-accuracy applications. In particular, the third-order CCSDT(Q-3) model is found to offer an encouraging alternative to the existing choices of quadruples models used in modern computational thermochemistry, since the model is still only of moderate cost, albeit markedly more costly than, e.g., the CCSDT(Q) and ΛCCSDT(Q) models.
Eriksen, Janus J; Matthews, Devin A; Jørgensen, Poul; Gauss, Jürgen
2016-05-21
We extend our assessment of the potential of perturbative coupled cluster (CC) expansions for a test set of open-shell atoms and organic radicals to the description of quadruple excitations. Namely, the second- through sixth-order models of the recently proposed CCSDT(Q-n) quadruples series [J. J. Eriksen et al., J. Chem. Phys. 140, 064108 (2014)] are compared to the prominent CCSDT(Q) and ΛCCSDT(Q) models. From a comparison of the models in terms of their recovery of total CC singles, doubles, triples, and quadruples (CCSDTQ) energies, we find that the performance of the CCSDT(Q-n) models is independent of the reference used (unrestricted or restricted (open-shell) Hartree-Fock), in contrast to the CCSDT(Q) and ΛCCSDT(Q) models, for which the accuracy is strongly dependent on the spin of the molecular ground state. By further comparing the ability of the models to recover relative CCSDTQ total atomization energies, the discrepancy between them is found to be even more pronounced, stressing how a balanced description of both closed- and open-shell species-as found in the CCSDT(Q-n) models-is indeed of paramount importance if any perturbative CC model is to be of chemical relevance for high-accuracy applications. In particular, the third-order CCSDT(Q-3) model is found to offer an encouraging alternative to the existing choices of quadruples models used in modern computational thermochemistry, since the model is still only of moderate cost, albeit markedly more costly than, e.g., the CCSDT(Q) and ΛCCSDT(Q) models.
Cao, Zhanli; Wang, Fan; Yang, Mingli
2016-10-01
Various approximate approaches to calculate cluster amplitudes in equation-of-motion coupled-cluster (EOM-CC) approaches for ionization potentials (IP) and electron affinities (EA) with spin-orbit coupling (SOC) included in post self-consistent field (SCF) calculations are proposed to reduce computational effort. Our results indicate that EOM-CC based on cluster amplitudes from the approximate method CCSD-1, where the singles equation is the same as that in CCSD and the doubles amplitudes are approximated with MP2, is able to provide reasonable IPs and EAs when SOC is not present compared with CCSD results. It is an economical approach for calculating IPs and EAs and is not as sensitive to strong correlation as CC2. When SOC is included, the approximate method CCSD-3, where the same singles equation as that in SOC-CCSD is used and the doubles equation of scalar-relativistic CCSD is employed, gives rise to IPs and EAs that are in closest agreement with those of CCSD. However, SO splitting with EOM-CC from CC2 generally agrees best with that with CCSD, while that of CCSD-1 and CCSD-3 is less accurate. This indicates that a balanced treatment of SOC effects on both single and double excitation amplitudes is required to achieve reliable SO splitting.
Ichino, Takatoshi; Cheng, Lan; Stanton, John F.
2016-06-01
The innovative application of the ion-trap technique by Wester and coworkers has yielded definitive experimental values of photodetachment cross sections for the atomic oxygen radical anion (Obullet -) [Hlavenka et al., J. Chem. Phys. 130, 061105 (2009)]. In the present study, equation-of-motion coupled-cluster (EOM-CC) calculations have been performed to derive theoretical values of photodetachment cross sections for the negative ions of atoms in the first two periods of the periodic table as well as of those which belong to the alkali metal and halogen groups. Two methods have been employed to derive the cross sections. One involves the Dyson orbitals obtained from EOM-CC calculations and plane wave functions for the detached electron in the transition dipole moment integrals. The other method utilizes the moment theory following EOM-CC calculations of transition dipole moments for a large number of pseudo-states. The cross sections so evaluated for Obullet - match the experimental values very well. Generally good agreement has been found between the theoretical and experimental values of the cross sections for the atoms in the first two periods, while the present calculations cast some doubt on reported experimental values for some atoms beyond the second period. Substantial relativistic effects on the cross section have been observed for heavy elements in the alkali metal and halogen groups.
Quantum Implementation of Unitary Coupled Cluster for Simulating Molecular Electronic Structure
Shen, Yangchao; Zhang, Shuaining; Zhang, Jing-Ning; Yung, Man-Hong; Kim, Kihwan
2015-01-01
Quantum simulation represents an efficient solution to a certain classically intractable problem in various research area including quantum chemistry. The central problem of quantum chemistry is to determine the electronic structure and the ground-state energy of atoms and molecules. The exact classical calculation of the problem is demanding even for molecules with moderate size due to the "exponential catastrophe." To deal with such quantum chemistry problem, the coupled-cluster methods have been successfully developed, which are considered to be the current "gold standard" in classical computational chemistry. However, the coupled-cluster ansatz is built with non-unitary operation, which leads to drawbacks such as lacking variational bound of ground-state energy. The unitary version of the coupled-cluster methods would perfectly address the problem, whereas it is classically inefficient without proper truncation of the infinite series expansion. It has been a long-standing challenge to build an efficient c...
M. Durga Prasad
2002-05-01
Full Text Available Abstract: A time dependent coupled cluster approach to the calculation of Resonance Raman excitation profiles on general anharmonic surfaces is presented. The vibrational wave functions on the ground electronic surface are obtained by the coupled cluster method (CCM. It is shown that the propagation of the vibrational ground state on the upper surface is equivalent to propagation of the vacuum state by an effective hamiltonian generated by the similarity transformation of the vibrational hamiltonian of that surface by the CCM wave operator of the lower surface up to a normalization constant. This time propagation is carried out by the time-dependent coupled cluster method in a time dependent frame. Numerical studies are presented to asses the validity of the approach.
Wahlen-Strothman, Jacob M; Hermes, Matthew R; Degroote, Matthias; Qiu, Yiheng; Zhao, Jinmo; Dukelsky, Jorge; Scuseria, Gustavo E
2016-01-01
Coupled cluster and symmetry projected Hartree-Fock are two central paradigms in electronic structure theory. However, they are very different. Single reference coupled cluster is highly successful for treating weakly correlated systems, but fails under strong correlation unless one sacrifices good quantum numbers and works with broken-symmetry wave functions, which is unphysical for finite systems. Symmetry projection is effective for the treatment of strong correlation at the mean-field level through multireference non-orthogonal configuration interaction wavefunctions, but unlike coupled cluster, it is neither size extensive nor ideal for treating dynamic correlation. We here examine different scenarios for merging these two dissimilar theories. We carry out this exercise over the integrable Lipkin model Hamiltonian, which despite its simplicity, encompasses non-trivial physics for degenerate systems and can be solved via diagonalization for a very large number of particles. We show how symmetry projection...
On the Use of Connected Moments Expansion with Coupled Cluster Reference
PÃƒÂ©ter R. SurjÃƒÂ¡n
2002-05-01
Full Text Available Abstract: We examine the possibility of introducing a new class of so called noniterative corrections to coupled cluster energies, based on the connected moments expansion (CMX. Approximate Coupled Cluster (CC wave functions are used as reference states and then the Ã¢Â€Âœimproved energiesÃ¢Â€Â can be formally obtained either by CMX in terms of the moments of CC similarity transformed Hamiltonian, or in CMX of the usual Hamiltonian. Numerical results are given for some model systems that show the superiority of the latter approach.
Coupled-cluster computations of unbound states in neutron rich calcium isotopes
Hagen, Gaute
2014-09-01
In this talk I will present microscopic coupled-cluster computations of weakly bound and unbound states in the neutron rich calcium region. Starting from state-of-the-art nucleon-nucleon and schematic three-nucleon forces, the role of continuum on ordering of states close to and above the threshold is discussed. In particular several new level orderings are predicted that contrast the naïve shell-model ordering of states. We also discuss the possibility for Efimov physics around the very neutron rich calcium-62 by merging input from coupled-cluster calculations with halo effective-field-theory.
Communication: Finite size correction in periodic coupled cluster theory calculations of solids
Liao, Ke; Grüneis, Andreas
2016-10-01
We present a method to correct for finite size errors in coupled cluster theory calculations of solids. The outlined technique shares similarities with electronic structure factor interpolation methods used in quantum Monte Carlo calculations. However, our approach does not require the calculation of density matrices. Furthermore we show that the proposed finite size corrections achieve chemical accuracy in the convergence of second-order Møller-Plesset perturbation and coupled cluster singles and doubles correlation energies per atom for insulating solids with two atomic unit cells using 2 × 2 × 2 and 3 × 3 × 3 k-point meshes only.
Spencer, James S
2015-01-01
We describe further details of the Stochastic Coupled Cluster method and a diagnostic of such calculations, the shoulder height, akin to the plateau found in Full Configuration Interaction Quantum Monte Carlo. We describe an initiator modification to Stochastic Coupled Cluster Theory and show that initiator calculations can be extrapolated to the unbiased limit. We apply this method to the 3D 14-electron uniform electron gas and present complete basis set limit values of the CCSD and previously unattainable CCSDT correlation energies for up to rs = 2, showing a requirement to include triple excitations to accurately calculate energies at high densities.
Brabec, Jiri; Banik, Subrata; Kowalski, Karol; Pittner, Jiří
2016-10-28
The implementation details of the universal state-selective (USS) multi-reference coupled cluster (MRCC) formalism with singles and doubles (USS(2)) are discussed on the example of several benchmark systems. We demonstrate that the USS(2) formalism is capable of improving accuracies of state specific multi-reference coupled-cluster (MRCC) methods based on the Brillouin-Wigner and Mukherjee’s sufficiency conditions. Additionally, it is shown that the USS(2) approach significantly alleviates problems associated with the lack of invariance of MRCC theories upon the rotation of active orbitals. We also discuss the perturbative USS(2) formulations that significantly reduce numerical overhead of the full USS(2) method.
Sen, Sangita; Shee, Avijit; Mukherjee, Debashis
2012-08-21
The traditional state universal multi-reference coupled cluster (SUMRCC) theory uses the Jeziorski-Monkhorst (JM) based Ansatz of the wave operator: Ω = Σ(μ)Ω(μ)|φ(μ)>function φ(μ). In the first formulations, φ(μ)s were chosen to be single determinants and T(μ)s were defined in terms of spinorbitals. This leads to spin-contamination for the non-singlet cases. In this paper, we propose and implement an explicitly spin-free realization of the SUMRCC theory. This method uses spin-free unitary generators in defining the cluster operators, {T(μ)}, which even at singles-doubles truncation, generates non-commuting cluster operators. We propose the use of normal-ordered exponential parameterization for Ω:Σ(μ){exp(T(μ))}|φ(μ)>functions {φ(μ)} as unitary group adapted (UGA) Gel'fand states which is why we call our theory UGA-SUMRCC. In the spirit of the original SUMRCC, we choose exactly the right number of linearly independent cluster operators in {T(μ)} such that no redundancies in the virtual functions {χ(μ)(l)} are involved. Using example applications for electron detached/attached and h-p excited states relative to a closed shell ground state we discuss how to choose the most compact and non-redundant cluster operators. Although there exists a more elaborate spin-adapted JM-like ansatz of Datta and Mukherjee (known as combinatoric open-shell CC (COS-CC), its working equations are more complex. Results are compared with those from COS-CC, equation of motion coupled cluster methods, restricted open-shell Hartree-Fock coupled cluster, and full configuration interaction. We observe that our results are more accurate with respect to most other theories as a result of the use of the cluster expansion structure for our wave operator. Our results are comparable to those from the more involved COS-CC, indicating that our theory captures the most important aspects of physics with a considerably simpler scheme.
Computation of expectation values from vibrational coupled-cluster at the two-mode coupling level
Zoccante, Alberto; Seidler, Peter; Christiansen, Ove
2011-01-01
In this work we show how the vibrational coupled-cluster method at the two-mode coupling level can be used to calculate zero-point vibrational averages of properties. A technique is presented, where any expectation value can be calculated using a single set of Lagrangian multipliers computed...
Computation of expectation values from vibrational coupled-cluster at the two-mode coupling level
Zoccante, Alberto; Seidler, Peter; Christiansen, Ove
2011-01-01
In this work we show how the vibrational coupled-cluster method at the two-mode coupling level can be used to calculate zero-point vibrational averages of properties. A technique is presented, where any expectation value can be calculated using a single set of Lagrangian multipliers computed...
Approximating electronically excited states with equation-of-motion linear coupled-cluster theory
Byrd, Jason N; Perera, Ajith; Bartlett, Rodney J
2015-01-01
A new perturbative approach to canonical equation-of-motion coupled-cluster theory is presented using coupled-cluster perturbation theory. A second-order M{\\o}ller-Plesset partitioning of the Hamiltonian is used to obtain the well known equation-of-motion many-body perturbation theory (EOM-MBPT(2)) equations and two new equation-of-motion methods based on the linear coupled-cluster doubles (EOM-LCCD) and linear coupled-cluster singles and doubles (EOM-LCCSD) wavefunctions. This is achieved by performing a short-circuiting procedure on the MBPT(2) similarity transformed Hamiltonian. These new methods are benchmarked against very accurate theoretical and experimental spectra from 25 small organic molecules. It is found that the proposed methods have excellent agreement with canonical EOM-CCSD state for state orderings and relative excited state energies as well as acceptable quantitative agreement for absolute excitation energies compared with the best estimate theory and experimental spectra.
Hansen, Jared A; Ehara, Masahiro; Piecuch, Piotr
2013-10-10
The left-eigenstate completely renormalized coupled-cluster (CC) method with singles, doubles, and noniterative triples [CR-CC(2,3)] and a few representative density functional theory (DFT) approaches have been applied to methanol oxidation to formic acid on a Au8(-) cluster, which is a model for aerobic oxidations on gold nanoparticles. It is demonstrated that CR-CC(2,3) supports the previous exothermic reaction mechanism, placing the initial rate-determining transition state, which corresponds to hydrogen transfer from the methoxy species to the molecular oxygen, at about 20 kcal/mol above the reactants, less than 40 kcal/mol above the O2 and CH3O(-) species coadsorbed on Au8(-), and considerably above the remaining two transition states along the reaction pathway. The DFT calculations using the previously exploited M06 hybrid functional show reasonable agreement with CR-CC(2,3), but B3LYP offers additional improvements in the description of the relevant activation energies. Pure functionals, including M06-L, BP86, and TPSS, do not work well, significantly underestimating the activation barriers, but dispersion corrections, as in B97-D, bring the results closer to the M06 accuracy level.
Relativistic ab initio spectroscopy study of forbidden lines of singly ionized zinc
Dixit, Gopal; Sahoo, Bijaya K.; Chaudhuri, Rajat K.; Majumder, Sonjoy
2009-01-01
The ab initio calculation has been carried out to study the astrophysically important forbidden electromagnetic transition rates of singly ionized zinc (Zn II). Electron correlations are considered to all orders using coupled-cluster theory in the relativistic framework. Calculated excitation energi
Relativistic ab initio spectroscopy study of forbidden lines of singly ionized zinc
Dixit, Gopal; Sahoo, Bijaya K.; Chaudhuri, Rajat K.; Majumder, Sonjoy
2009-01-01
The ab initio calculation has been carried out to study the astrophysically important forbidden electromagnetic transition rates of singly ionized zinc (Zn II). Electron correlations are considered to all orders using coupled-cluster theory in the relativistic framework. Calculated excitation
Demianski, Marek
2013-01-01
Relativistic Astrophysics brings together important astronomical discoveries and the significant achievements, as well as the difficulties in the field of relativistic astrophysics. This book is divided into 10 chapters that tackle some aspects of the field, including the gravitational field, stellar equilibrium, black holes, and cosmology. The opening chapters introduce the theories to delineate gravitational field and the elements of relativistic thermodynamics and hydrodynamics. The succeeding chapters deal with the gravitational fields in matter; stellar equilibrium and general relativity
Sherrill, C David; Takatani, Tait; Hohenstein, Edward G
2009-09-24
Large, correlation-consistent basis sets have been used to very closely approximate the coupled-cluster singles, doubles, and perturbative triples [CCSD(T)] complete basis set potential energy curves of several prototype nonbonded complexes, the sandwich, T-shaped, and parallel-displaced benzene dimers, the methane-benzene complex, the H2S-benzene complex, and the methane dimer. These benchmark potential energy curves are used to assess the performance of several methods for nonbonded interactions, including various spin-component-scaled second-order perturbation theory (SCS-MP2) methods, the spin-component-scaled coupled-cluster singles and doubles method (SCS-CCSD), density functional theory empirically corrected for dispersion (DFT-D), and the meta-generalized-gradient approximation functionals M05-2X and M06-2X. These approaches generally provide good results for the test set, with the SCS methods being somewhat more robust. M05-2X underbinds for the test cases considered, while the performances of DFT-D and M06-2X are similar. Density fitting, dual basis, and local correlation approximations all introduce only small errors in the interaction energies but can speed up the computations significantly, particulary when used in combination.
Symmetry broken and restored coupled-cluster theory: II. Global gauge symmetry and particle number
Duguet, T.; Signoracci, A.
2017-01-01
We have recently extended many-body perturbation theory (MBPT) and coupled-cluster theory performed on top of a Slater determinant breaking rotational symmetry to allow for the restoration of the angular momentum at any truncation order (Duguet 2015 J. Phys. G: Nucl. Part. Phys. 42 025107). Following a similar route, we presently extend Bogoliubov MBPT and Bogoliubov coupled cluster theory performed on top of a Bogoliubov reference state breaking global gauge symmetry to allow for the restoration of the particle number at any truncation order. Eventually, formalisms can be merged to handle SU(2) and U(1) symmetries at the same time. The long-term goal relates to the ab initio description of near-degenerate finite quantum systems with an open-shell character.
Orbital spaces in the divide-expand-consolidate coupled cluster method
Ettenhuber, Patrick; Baudin, Pablo; Kjærgaard, Thomas; Jørgensen, Poul; Kristensen, Kasper
2016-04-01
The theoretical foundation for solving coupled cluster singles and doubles (CCSD) amplitude equations to a desired precision in terms of independent fragment calculations using restricted local orbital spaces is reinvestigated with focus on the individual error sources. Four different error sources are identified theoretically and numerically and it is demonstrated that, for practical purposes, local orbital spaces for CCSD calculations can be identified from calculations at the MP2 level. The development establishes a solid theoretical foundation for local CCSD calculations for the independent fragments, and thus for divide-expand-consolidate coupled cluster calculations for large molecular systems with rigorous error control. Based on this theoretical foundation, we have developed an algorithm for determining the orbital spaces needed for obtaining the single fragment energies to a requested precision and numerically demonstrated the robustness and precision of this algorithm.
Energetics of H$_2$ clusters from density functional and coupled cluster theories
Trail, J R; Needs, R J
2016-01-01
We use coupled-cluster quantum chemical methods to calculate the energetics of molecular clusters cut out of periodic molecular hydrogen structures that model observed phases of solid hydrogen. The hydrogen structures are obtained from Kohn-Sham density functional theory (DFT) calculations at pressures of 150, 250 and 350 GPa, which are within the pressure range in which phases II, III and IV are found to be stable. The calculated deviations in the DFT energies from the coupled-cluster data are reported for different functionals, and optimized functionals are generated which provide reduced errors. We give recommendations for semi-local and hybrid density functionals that are expected to accurately describe hydrogen at high pressures.
Energetics of H2 clusters from density functional and coupled cluster theories
Trail, J. R.; López Ríos, P.; Needs, R. J.
2017-03-01
We use coupled-cluster quantum chemical methods to calculate the energetics of molecular clusters cut out of periodic molecular hydrogen structures that model observed phases of solid hydrogen. The hydrogen structures are obtained from Kohn-Sham density functional theory (DFT) calculations at pressures of 150, 250, and 350 GPa, which are within the pressure range in which phases II, III, and IV are found to be stable. The calculated deviations in the DFT energies from the coupled-cluster data are reported for different functionals, and optimized functionals are generated which provide reduced errors. We give recommendations for semilocal and hybrid density functionals that are expected to provide an accurate description of hydrogen at high pressures.
NOx Catalyzed Pathway of Stratospheric Ozone Depletion: A Coupled Cluster Investigation.
Dutta, Achintya Kumar; Vaval, Nayana; Pal, Sourav
2012-06-12
We report a theoretical investigation on the NOx catalyzed pathways of stratospheric ozone depletion using highly accurate coupled cluster methods. These catalytic reactions represent a great challenge to state-of-the-art ab initio methods, while their mechanisms remain unclear to both experimentalists and theoreticians. In this work, we have used the so-called "gold standard of quantum chemistry," the CCSD(T) method, to identify the saddle points on NOx-based reaction pathways of ozone hole formation. Energies of the saddle points are calculated using the multireference variants of coupled cluster methods. The calculated activation energies and rate constants show good agreement with available experimental results. Tropospheric precursors to stratospheric NOx radicals have been identified, and their potential importance in stratospheric chemistry has been discussed. Our calculations resolve previous conflicts between ab initio and experimental results for a trans nitro peroxide intermediate, in the NOx catalyzed pathway of ozone depletion.
Linear scaling coupled cluster and perturbation theories in the atomic orbital basis
Scuseria, Gustavo E.; Ayala, Philippe Y.
1999-11-01
We present a reformulation of the coupled cluster equations in the atomic orbital (AO) basis that leads to a linear scaling algorithm for large molecules. Neglecting excitation amplitudes in a screening process designed to achieve a target energy accuracy, we obtain an AO coupled cluster method which is competitive in terms of number of amplitudes with the traditional molecular orbital (MO) solution, even for small molecules. For large molecules, the decay properties of integrals and excitation amplitudes becomes evident and our AO method yields a linear scaling algorithm with respect to molecular size. We present benchmark calculations to demonstrate that our AO reformulation of the many-body electron correlation problem defeats the "exponential scaling wall" that has characterized high-level MO quantum chemistry calculations for many years.
Peng, Bo; Govind, Niranjan; Aprà, Edoardo; Klemm, Michael; Hammond, Jeff R.; Kowalski, Karol
2017-02-03
In this paper we apply equation-of-motion coupled cluster (EOMCC) methods in studies of vertical ionization potentials (IP) and electron affinities (EA) for sin- gled walled carbon nanotubes. EOMCC formulations for ionization potentials and electron affinities employing excitation manifolds spanned by single and double ex- citations (IP/EA-EOMCCSD) are used to study IPs and EAs of nanotubes as a function of nanotube length. Several armchair nanotubes corresponding to C20nH20 models with n = 2 - 6 have been used in benchmark calculations. In agreement with previous studies, we demonstrate that the electronegativity of C20nH20 systems remains, to a large extent, independent of nanotube length. We also compare IP/EA- EOMCCSD results with those obtained with the coupled cluster models with single and double excitations corrected by perturbative triples, CCSD(T), and density func- tional theory (DFT) using global and range-separated hybrid exchange-correlation functionals.
Quantum implementation of the unitary coupled cluster for simulating molecular electronic structure
Shen, Yangchao; Zhang, Xiang; Zhang, Shuaining; Zhang, Jing-Ning; Yung, Man-Hong; Kim, Kihwan
2017-02-01
In classical computational chemistry, the coupled-cluster ansatz is one of the most commonly used ab initio methods, which is critically limited by its nonunitary nature. The unitary modification as an ideal solution to the problem is, however, extremely inefficient in classical conventional computation. Here, we provide experimental evidence that indeed the unitary version of the coupled-cluster ansatz can be reliably performed in a physical quantum system, a trapped-ion system. We perform a simulation on the electronic structure of a molecular ion (HeH+), where the ground-state energy surface curve is probed, the energies of the excited states are studied, and bond dissociation is simulated nonperturbatively. Our simulation takes advantages from quantum computation to overcome the intrinsic limitations in classical computation, and our experimental results indicate that the method is promising for preparing molecular ground states for quantum simulations.
Analytic evaluation of the dipole Hessian matrix in coupled-cluster theory
Jagau, Thomas-C.; Gauss, Jürgen; Ruud, Kenneth
2013-10-01
The general theory required for the calculation of analytic third energy derivatives at the coupled-cluster level of theory is presented and connected to preceding special formulations for hyperpolarizabilities and polarizability gradients. Based on our theory, we have implemented a scheme for calculating the dipole Hessian matrix in a fully analytical manner within the coupled-cluster singles and doubles approximation. The dipole Hessian matrix is the second geometrical derivative of the dipole moment and thus a third derivative of the energy. It plays a crucial role in IR spectroscopy when taking into account anharmonic effects and is also essential for computing vibrational corrections to dipole moments. The superior accuracy of the analytic evaluation of third energy derivatives as compared to numerical differentiation schemes is demonstrated in some pilot calculations.
Bhaskaran-Nair, Kiran; Kowalski, Karol
2013-05-28
The universal state selective (USS) multireference approach is used to construct new energy functionals which offer a possibility of bridging single and multireference coupled cluster theories (SR/MRCC). These functionals, which can be used to develop iterative and non-iterative approaches, utilize a special form of the trial wavefunctions, which assure additive separability (or size-consistency) of the USS energies in the non-interacting subsystem limit. When the USS formalism is combined with approximate SRCC theories, the resulting formalism can be viewed as a size-consistent version of the method of moments of coupled cluster equations employing a MRCC trial wavefunction. Special cases of the USS formulations, which utilize single reference state specific CC [V. V. Ivanov, D. I. Lyakh, and L. Adamowicz, Phys. Chem. Chem. Phys. 11, 2355 (2009)] and tailored CC [T. Kinoshita, O. Hino, and R. J. Bartlett, J. Chem. Phys. 123, 074106 (2005)] expansions are also discussed.
Sharma, Sandeep; Alavi, Ali
2015-01-01
We propose a multireference linearized coupled cluster theory using matrix product states (MPS-LCC) which provides remarkably accurate ground-state energies, at a computational cost that has the same scaling as multireference configuration interaction singles and doubles (MRCISD), for a wide variety of electronic Hamiltonians. These range from first-row dimers at equilibrium and stretched geometries, to highly multireference systems such as the chromium dimer and lattice models such as period...
Scalable fault tolerant algorithms for linear-scaling coupled-cluster electronic structure methods.
Leininger, Matthew L.; Nielsen, Ida Marie B.; Janssen, Curtis L.
2004-10-01
By means of coupled-cluster theory, molecular properties can be computed with an accuracy often exceeding that of experiment. The high-degree polynomial scaling of the coupled-cluster method, however, remains a major obstacle in the accurate theoretical treatment of mainstream chemical problems, despite tremendous progress in computer architectures. Although it has long been recognized that this super-linear scaling is non-physical, the development of efficient reduced-scaling algorithms for massively parallel computers has not been realized. We here present a locally correlated, reduced-scaling, massively parallel coupled-cluster algorithm. A sparse data representation for handling distributed, sparse multidimensional arrays has been implemented along with a set of generalized contraction routines capable of handling such arrays. The parallel implementation entails a coarse-grained parallelization, reducing interprocessor communication and distributing the largest data arrays but replicating as many arrays as possible without introducing memory bottlenecks. The performance of the algorithm is illustrated by several series of runs for glycine chains using a Linux cluster with an InfiniBand interconnect.
Scuseria, Gustavo E; Henderson, Thomas M; Bulik, Ireneusz W
2013-09-14
We establish a formal connection between the particle-particle (pp) random phase approximation (RPA) and the ladder channel of the coupled cluster doubles (CCD) equations. The relationship between RPA and CCD is best understood within a Bogoliubov quasiparticle (qp) RPA formalism. This work is a follow-up to our previous formal proof on the connection between particle-hole (ph) RPA and ring-CCD. Whereas RPA is a quasibosonic approximation, CC theory is a "correct bosonization" in the sense that the wavefunction and Hilbert space are exactly fermionic, yet the amplitude equations can be interpreted as adding different quasibosonic RPA channels together. Coupled cluster theory achieves this goal by interacting the ph (ring) and pp (ladder) diagrams via a third channel that we here call "crossed-ring" whose presence allows for full fermionic antisymmetry. Additionally, coupled cluster incorporates what we call "mosaic" terms which can be absorbed into defining a new effective one-body Hamiltonian. The inclusion of these mosaic terms seems to be quite important. The pp-RPA and qp-RPA equations are textbook material in nuclear structure physics but are largely unknown in quantum chemistry, where particle number fluctuations and Bogoliubov determinants are rarely used. We believe that the ideas and connections discussed in this paper may help design improved ways of incorporating RPA correlation into density functionals based on a CC perspective.
Scuseria, Gustavo E; Bulik, Ireneusz W
2013-01-01
We establish a formal connection between the particle-particle (pp) random phase approximation (RPA) and the ladder channel of the coupled cluster doubles (CCD) equations. The relationship between RPA and CCD is best understood within a Bogoliubov quasiparticle (qp) RPA formalism. This work is a follow-up to our previous formal proof on the connection between particle-hole (ph) RPA and ring-CCD. Whereas RPA is a quasibosonic approximation, CC theory is a correct bosonization in the sense that the wavefunction and Hilbert space are exactly fermionic. Coupled cluster theory achieves this goal by interacting the ph (ring) and pp (ladder) diagrams via a third channel that we here call "crossed-ring" whose presence allows for full fermionic antisymmetry. Additionally, coupled cluster incorporates what we call "mosaic" terms which can be absorbed into defining a new effective one-body Hamiltonian. The inclusion of these mosaic terms seems to be quite important. The pp-RPA an d qp-RPA equations are textbook material...
Bistoni, Giovanni
2017-06-12
The validity of the main approximations used in canonical and domain based pair natural orbital coupled cluster methods (CCSD(T) and DLPNO-CCSD(T), respectively) in standard chemical applications is discussed. In particular, we investigate the dependence of the results on the number of electrons included in the correlation treatment in frozen-core (FC) calculations and on the main threshold governing the accuracy of DLPNO all-electron (AE) calculations. Initially, scalar relativistic orbital energies for the ground state of the atoms from Li to Rn in the periodic table are calculated. An energy criterion is applied for determining the orbitals that can be excluded from the correlation treatment in FC coupled cluster calculations without significant loss of accuracy. The heterolytic dissociation energy (HDE) of a series of metal compounds (LiF, NaF, AlF3, CaF2, CuF, GaF3, YF3, AgF, InF3, HfF4 and AuF) is calculated at the canonical CCSD(T) level, and the dependence of the results on the number of correlated electrons is investigated. Although for many of the studied reactions sub-valence correlation effects contribute significantly to the HDE, the use of an energy criterion permits a conservative definition of the size of the core, allowing FC calculations to be performed in a black-box fashion while retaining chemical accuracy. A comparison of the CCSD and the DLPNO-CCSD methods in describing the core-core, core-valence and valence-valence components of the correlation energy is given. It is found that more conservative thresholds must be used for electron pairs containing at least one core electron in order to achieve high accuracy in AE DLPNO-CCSD calculations relative to FC calculations. With the new settings, the DLPNO-CCSD method reproduces canonical CCSD results in both AE and FC calculations with the same accuracy.
Reliability in Single, Double and N2R Ring Network Structures
Jørgensen, T.; Pedersen, L.; Pedersen, Jens Myrup
This paper studies the properties of single, double and N2R ring network structures during link errors. The structure of the network infrastructure must be redesigned in order to fulfil the requirements of services using the Internet in the future; hence, N2R structures have been suggested. N2R...
Reliability in single, double and N2R ring network structures
Jørgensen, T.; Pedersen, L.; Pedersen, Jens Myrup
2005-01-01
This paper studies the properties of single, double and N2R ring network structures during link errors. The structure of the network infrastructure must be redesigned in order to fulfil the requirements of services using the Internet in the future; hence, N2R structures have been suggested. N2R...
Banik, Subrata; Pal, Sourav; Prasad, M Durga
2008-10-07
Vibrational excited state energies have been calculated using vibrational coupled cluster linear response theory (CCLRT). The method has been implemented on formaldehyde and water molecule. Convergence studies have been shown with varying the cluster operator from S(4) to S(6) as well as the excitation operator from four bosons to six bosons. A good agreement with full configuration interaction results has been observed with S(6) truncation at coupled-cluster method level and six bosonic excitations at CCLRT level.
List, Nanna Holmgaard; Coriani, Sonia; Kongsted, Jacob
2014-01-01
We present an extension of a previously reported implementation of a Lanczos-driven coupled-cluster (CC) damped linear response approach to molecules in condensed phases, where the effects of a surrounding environment are incorporated by means of the polarizable embedding formalism. We...... are specifically motivated by a twofold aim: (i) computation of core excitations in realistic surroundings and (ii) examination of the effect of the differential response of the environment upon excitation solely related to the CC multipliers (herein denoted the J matrix) in computations of excitation energies...
Coupled-cluster theory of a gas of strongly-interacting electrons in the dilute limit
Mihaila, Bodgan [Los Alamos National Laboratory; Cardenas, Andres L [Los Alamos National Laboratory
2008-01-01
We study the ground-state properties of a dilute gas of strongly-interacting fermions in the framework of the coupled-cluster expansion (CCE). We demonstrate that properties such as universality, opening of a gap in the excitation spectrum and applicability of s-wave approximations appear naturally in the CCE approach. In the zero-density limit, we show that the ground-state energy density depends on only one parameter which in turn may depend at most on the spatial dimensionality of the system.
The Application of High-Level Iterative Coupled-Cluster Methods to the Cytosine Molecule
Kowalski, Karol; Valiev, Marat
2008-06-19
The need for inclusion higher-order correlation effects for adequate description of the excitation energies of the DNA bases became clear in the last few years. In particular, we demonstrated that there is a sizable effect of triply excited configurations estimated in a non-iterative manner on the coupled-cluster excitation energies of the cytosine molecule in DNA environment. In this paper we discuss the accuracies of the non-iterative methods for biologically relevant systems in realistic environment in comparison with interative formulations that explicitly include the effect of triply excited clusters.
The DSUBm approximation scheme for the coupled cluster method and applications to quantum magnets
R.F. Bishop
2009-01-01
Full Text Available A new approximate scheme, DSUBm, is described for the coupled cluster method. We apply it to two well-studied (spin-1/2 Heisenberg antiferromagnet spin-lattice models, namely: the XXZ and the XY models on the square lattice in two dimensions. Results are obtained in each case for the ground-state energy, the sublattice magnetization and the quantum critical point. They are in good agreement with those from such alternative methods as spin-wave theory, series expansions, exact diagonalization techniques, quantum Monte Carlo methods and those from the CCM using the LSUBm scheme.
Singlet-triplet gaps in substituted carbenes predicted from block-correlated coupled cluster method
2008-01-01
The block correlated coupled cluster (BCCC) method, with the complete active-space self-consistent-field (CASSCF) reference function, has been applied to investigating the singlet-triplet gaps in several substituted carbenes including four halocarbenes (CHCl, CF2, CCl2, and CBr2) and two hydroxycar-benes (CHOH and C(OH)2). A comparison of our results with the experimental data and other theoretical estimates shows that the present approach can provide quantitative descriptions for all the studied carbenes. It is demonstrated that the CAS-BCCC method is a promising theoretical tool for calculating the electronic structures of diradicals.
Real or artifactual symmetry breaking in the BNB radical: A multireference coupled cluster viewpoint
Li, Xiangzhu; Paldus, Josef
2007-06-01
The ground state of the linear BNB radical has been examined via the recently developed reduced multireference coupled cluster method with singles and doubles that is perturbatively corrected for triples [RMR CCSD(T)] using the correlation consistent basis sets (cc-pVXZ, X =D, T, and Q). Similar to earlier results that were based on the single reference CCSD(T) and BD(T) approaches, the RMR CCSD(T) method also predicts an asymmetric structure with two BN bonds of unequal length, even though the MR effects significantly reduce the barrier height. The computed frequencies for the symmetric and antisymmetric stretching modes agree reasonably well with the experimental data.
Luciano, Rezzolla
2013-01-01
Relativistic hydrodynamics is a very successful theoretical framework to describe the dynamics of matter from scales as small as those of colliding elementary particles, up to the largest scales in the universe. This book provides an up-to-date, lively, and approachable introduction to the mathematical formalism, numerical techniques, and applications of relativistic hydrodynamics. The topic is typically covered either by very formal or by very phenomenological books, but is instead presented here in a form that will be appreciated both by students and researchers in the field. The topics covered in the book are the results of work carried out over the last 40 years, which can be found in rather technical research articles with dissimilar notations and styles. The book is not just a collection of scattered information, but a well-organized description of relativistic hydrodynamics, from the basic principles of statistical kinetic theory, down to the technical aspects of numerical methods devised for the solut...
Ian S.O. Pimienta
2002-05-01
Full Text Available Abstract: A new approach to the many-electron correlation problem, termed the method of moments of coupled-cluster equations (MMCC, is further developed and tested. The main idea of the MMCC theory is that of the noniterative energy corrections which, when added to the energies obtained in the standard coupled-cluster calculations, recover the exact (full configuration interaction energy. The MMCC approximations require that a guess is provided for the electronic wave function of interest. The idea of using simple estimates of the wave function, provided by the inexpensive configuration interaction (CI methods employing small sets of active orbitals to define higherÃ¢Â€Â“thanÃ¢Â€Â“double excitations, is tested in this work. The CI-corrected MMCC methods are used to study the single bond breaking in HF and the simultaneous breaking of both OÃ¢Â€Â“H bonds in H2O.
Haba, Z
2009-02-01
We discuss relativistic diffusion in proper time in the approach of Schay (Ph.D. thesis, Princeton University, Princeton, NJ, 1961) and Dudley [Ark. Mat. 6, 241 (1965)]. We derive (Langevin) stochastic differential equations in various coordinates. We show that in some coordinates the stochastic differential equations become linear. We obtain momentum probability distribution in an explicit form. We discuss a relativistic particle diffusing in an external electromagnetic field. We solve the Langevin equations in the case of parallel electric and magnetic fields. We derive a kinetic equation for the evolution of the probability distribution. We discuss drag terms leading to an equilibrium distribution. The relativistic analog of the Ornstein-Uhlenbeck process is not unique. We show that if the drag comes from a diffusion approximation to the master equation then its form is strongly restricted. The drag leading to the Tsallis equilibrium distribution satisfies this restriction whereas the one of the Jüttner distribution does not. We show that any function of the relativistic energy can be the equilibrium distribution for a particle in a static electric field. A preliminary study of the time evolution with friction is presented. It is shown that the problem is equivalent to quantum mechanics of a particle moving on a hyperboloid with a potential determined by the drag. A relation to diffusions appearing in heavy ion collisions is briefly discussed.
Sahoo, Raghunath
2016-01-01
This lecture note covers Relativistic Kinematics, which is very useful for the beginners in the field of high-energy physics. A very practical approach has been taken, which answers "why and how" of the kinematics useful for students working in the related areas.
Skripnikov, L. V.
2016-12-01
A precise theoretical study of the electronic structure of heavy atom diatomic molecules is of key importance to interpret the experiments in the search for violation of time-reversal (T) and spatial-parity (P) symmetries of fundamental interactions in terms of the electron electric dipole moment, eEDM, and dimensionless constant, kT,P, characterizing the strength of the T,P-odd pseudoscalar-scalar electron-nucleus neutral current interaction. The ACME collaboration has recently improved limits on these quantities using a beam of ThO molecules in the electronic H3Δ1 state [J. Baron et al., Science 343, 269 (2014)]. We apply the combined direct relativistic 4-component and two-step relativistic pseudopotential/restoration approaches to a benchmark calculation of the effective electric field, Eeff, parameter of the T,P-odd pseudoscalar-scalar interaction, WT,P, and hyperfine structure constant in Δ31 state of the ThO molecule. The first two parameters are required to interpret the experimental data in terms of the eEDM and kT,P constant. We have investigated the electron correlation for all of the 98 electrons of ThO simultaneously up to the level of the coupled cluster with single, double, and noniterative triple amplitudes, CCSD(T), theory. Contributions from iterative triple and noniterative quadruple cluster amplitudes for the valence electrons have been also treated. The obtained values are Eeff = 79.9 GV/cm, WT,P = 113.1 kHz. The theoretical uncertainty of these values is estimated to be about two times smaller than that of our previous study [L. V. Skripnikov and A. V. Titov, J. Chem. Phys., 142, 024301 (2015)]. It was found that the correlation of the inner- and outer-core electrons contributes 9% to the effective electric field. The values of the molecule frame dipole moment of the Δ31 state and the H3Δ1 →X1Σ+ transition energy of ThO calculated within the same methods are in a very good agreement with the experiment.
Feldman, G.; Fulton, T.; Liaw, S. S.; Lindgren, I.
1990-02-01
The results from two approaches, those from the coupled cluster expansion (CCA), and those from the Green's function formalism (GFF), are compared in perturbation theory. The atoms discussed consist of a nondegenerate core, plus or minus two electrons (two particle (2P) and two hole (2H) systems), such that the resulting atoms also have non-degenerate ground states. The specific cases considered are the He++ -He pair through third order, and, very briefly, the Be++ -Be pair in second order. The corresponding 2-electron non-relativistic (NR) Bethe-Salpeter (BS) Green's functions are 0-, 2-, or 4-electron (rather than just 0-electron, i.e., vacuum) expectation values. The general equivalence of the various approaches is demonstrated in detail for He: On the one hand, the 2P and 2H versions of the CCA are shown to give the same result for the ground state energy in these orders, provided the same atom is described in both versions. On the other hand, the CCA and the GFF are shown to yield equal results.
Ivanov, Vladimir V.; Zakharov, Anton B.; Adamowicz, Ludwik
2013-12-01
A new semi-empirical π-electron local coupled cluster theory has been developed to calculate static dipole polarisabilities and hyperpolarisabilities of extended π-conjugated systems. The key idea of the approach is the use of the ethylene molecular orbitals as the orbital basis set for π-conjugated compounds (the method is termed the Covalent Unbonded Molecules of Ethylene method, cue). Test calculations of some small model organic conjugated compounds demonstrate high accuracy of the version of the cue local coupled cluster theory developed in this work in comparison with the π-electron full configuration interaction (FCI) method. Calculations of different conjugated carbon-based oligomer chains (polyenes, polyynes, polyacenes, polybenzocyclobutadiene, etc.) demonstrate fast convergence (per π-electron) of the polarisability and hyperpolarisability values in the calculations when more classes of orbital excitations are included in the coupled cluster single and double (CCSD) excitation operator. The results show qualitatively correct dependence on the system size.
Hakim, Rémi
1994-01-01
Il existe à l'heure actuelle un certain nombre de théories relativistes de la gravitation compatibles avec l'expérience et l'observation. Toutefois, la relativité générale d'Einstein fut historiquement la première à fournir des résultats théoriques corrects en accord précis avec les faits.
Garza, Alejandro J; Scuseria, Gustavo E
2015-01-01
Singlet-paired coupled cluster doubles (CCD0) is a simplification of CCD that relinquishes a fraction of dynamic correlation in order to be able to describe static correlation. Combinations of CCD0 with density functionals that recover specifically the dynamic correlation missing in the former have also been developed recently. Here, we assess the accuracy of CCD0 and CCD0+DFT (and variants of these using Brueckner orbitals) as compared to well-established quantum chemical methods for describing ground-state properties of singlet actinide molecules. The $f^0$ actinyl series (UO$_2^{2+}$, NpO$_2^{2+}$, PuO$_2^{2+}$), the isoelectronic NUN, and Thorium (ThO, ThO$^{2+}$) and Nobelium (NoO, NoO$_2$) oxides are studied.
Ellis, Benjamin H; Chakraborty, Arindam
2015-01-01
Multicomponent systems are defined as chemical systems that require a quantum mechanical description of two or more different types of particles. Non-Born-Oppenheimer electron-nuclear interactions in molecules, electron-hole interactions in electronically excited nanoparticles, and electron-positron interactions are examples of physical systems that require a multicomponent quantum mechanical formalism. The central challenge in the theoretical treatment of multicomponent systems is capturing the many-body correlation effects that exist not only between particles of identical types (electron-electron) but also between particles of different types (electron-nuclear and electron-hole). In this work, the development and implementation of multicomponent coupled-cluster (mcCC) theory for treating particle-particle correlation in multicomponent systems is presented. This method provides a balanced treatment of many-particle correlation in a general multicomponent system while maintaining a size-consistent and size-e...
Veis, Libor; Neese, Frank; Legeza, Örs; Pittner, Jiří
2016-01-01
We present an alternative method for accurate treatment of strongly correlated systems which combines the coupled cluster (CC) theory with the density matrix renormalization group method (DMRG). The connection is done in the spirit of the tailored CC method [T. Kinoshita, O. Hino, and R. J. Bartlett, \\textit{J. Chem. Phys.} {\\bf 123} (2005) 074106]. In the first step, the configuration interaction (CI) coefficients corresponding to single and double excitations within the DMRG active space are computed by contraction of the matrix product state (MPS) matrices. These coefficients are subsequently transformed into CC amplitudes. In the second step, the CC amplitudes are used to define a "tailored" single reference CCSD wavefunction. As a result, the DMRG method is responsible for the proper description of non-dynamic correlation, whereas the dynamic correlation is incorporated through the framework of the CC theory. We illustrate the potential of this method on prominent multireference model systems like N$_2$ ...
Singlet-triplet gaps in substituted carbenes predicted from block-correlated coupled cluster method
SHEN Jun; FANG Tao; LI Shuhua
2008-01-01
Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, ChinaThe block correlated coupled cluster (BCCC) method, with the complete active-space self-consistent-field (CASSCF) reference function, has been applied to investigating the singlet-triplet gaps in several substituted carbenes including four halocarbenes (CHCl, CF2, CCl2, and CBr2) and two hydroxycar-bones (CHOH and C(OH)2). A comparison of our results with the experimental data and other theoretical estimates shows that the present approach can provide quantitative descriptions for all the studied carbenes. It is demonstrated that the CAS-BCCC method is a promising theoretical tool for calculating the electronic structures of diradicals.
Bhaskaran-Nair, Kiran; Kowalski, Karol; Jarrell, Mark; Moreno, Juana; Shelton, William A.
2015-11-05
Polyacenes have attracted considerable attention due to their use in organic based optoelectronic materials. Polyacenes are polycyclic aromatic hydrocarbons composed of fused benzene rings. Key to understanding and design of new functional materials is an understanding of their excited state properties starting with their electron affinity (EA) and ionization potential (IP). We have developed a highly accurate and com- putationally e*fficient EA/IP equation of motion coupled cluster singles and doubles (EA/IP-EOMCCSD) method that is capable of treating large systems and large basis set. In this study we employ the EA/IP-EOMCCSD method to calculate the electron affinity and ionization potential of naphthalene, anthracene, tetracene, pentacene, hex- acene and heptacene. We have compared our results with other previous theoretical studies and experimental data. Our EA/IP results are in very good agreement with experiment and when compared with the other theoretical investigations our results represent the most accurate calculations as compared to experiment.
Low rank factorization of the Coulomb integrals for periodic coupled cluster theory
Hummel, Felix; Grüneis, Andreas
2016-01-01
We study the decomposition of the Coulomb integrals of periodic systems into a tensor contraction of six matrices of which only two are distinct. We find that the Coulomb integrals can be well approximated in this form already with small matrices compared to the number of real space grid points. The cost of computing the matrices scales as O(N^4) using a regularized form of the alternating least squares algorithm. The studied factorization of the Coulomb integrals can be exploited to reduce the scaling of the computational cost of expensive tensor contractions appearing in the amplitude equations of coupled cluster methods with respect to system size. We apply the developed methodologies to calculate the adsorption energy of a single water molecule on a hexagonal boron nitride monolayer in a plane wave basis set and periodic boundary conditions.
Johansson, Mikael P; Sundholm, Dage
2004-02-15
We recently performed detailed analyses of the electronic structure of low-spin iron porphyrins using density-functional theory (DFT). Both the spin-density distributions of the oxidized, ferric forms, as well as the changes in total charge density upon reduction to the ferrous forms have been explored. Here, we compare the DFT results with wave-function theory, more specifically, with the approximate singles and doubles coupled-cluster method (CC2). Different spin states are considered by studying representative models of low spin, intermediate spin, and high spin species. The CC2 calculations corroborate the DFT results; the spin density exhibits the same amount of molecular spin polarization, and the charge delocalization is of comparable magnitude. Slight differences in the descriptions are noted and discussed.
Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU-GPU Systems.
Bhaskaran-Nair, Kiran; Ma, Wenjing; Krishnamoorthy, Sriram; Villa, Oreste; van Dam, Hubertus J J; Aprà, Edoardo; Kowalski, Karol
2013-04-09
A novel parallel algorithm for noniterative multireference coupled cluster (MRCC) theories, which merges recently introduced reference-level parallelism (RLP) [Bhaskaran-Nair, K.; Brabec, J.; Aprà, E.; van Dam, H. J. J.; Pittner, J.; Kowalski, K. J. Chem. Phys.2012, 137, 094112] with the possibility of accelerating numerical calculations using graphics processing units (GPUs) is presented. We discuss the performance of this approach applied to the MRCCSD(T) method (iterative singles and doubles and perturbative triples), where the corrections due to triples are added to the diagonal elements of the MRCCSD effective Hamiltonian matrix. The performance of the combined RLP/GPU algorithm is illustrated on the example of the Brillouin-Wigner (BW) and Mukherjee (Mk) state-specific MRCCSD(T) formulations.
Ab initio Bogoliubov coupled cluster theory for open-shell nuclei
Signoracci, A.; Duguet, T.; Hagen, G.; Jansen, G. R.
2015-06-01
Background: Ab initio many-body methods have been developed over the past 10 yr to address closed-shell nuclei up to mass A ≈130 on the basis of realistic two- and three-nucleon interactions. A current frontier relates to the extension of those many-body methods to the description of open-shell nuclei. Several routes to address open-shell nuclei are currently under investigation, including ideas that exploit spontaneous symmetry breaking. Purpose: Singly open-shell nuclei can be efficiently described via the sole breaking of U(1) gauge symmetry associated with particle-number conservation as a way to account for their superfluid character. While this route was recently followed within the framework of self-consistent Green's function theory, the goal of the present work is to formulate a similar extension within the framework of coupled cluster theory. Methods: We formulate and apply Bogoliubov coupled cluster (BCC) theory, which consists of representing the exact ground-state wave function of the system as the exponential of a quasiparticle excitation cluster operator acting on a Bogoliubov reference state. Equations for the ground-state energy and the cluster amplitudes are derived at the singles and doubles level (BCCSD) both algebraically and diagrammatically. The formalism includes three-nucleon forces at the normal-ordered two-body level. The first BCC code is implemented in m scheme, which will permit the treatment of doubly open-shell nuclei via the further breaking of SU(2) symmetry associated with angular momentum conservation. Results: Proof-of-principle calculations in an Nmax=6 spherical harmonic oscillator basis for O,1816 and 18Ne in the BCCD approximation are in good agreement with standard coupled cluster results with the same chiral two-nucleon interaction, while 20O and 20Mg display underbinding relative to experiment. The breaking of U(1) symmetry, monitored by computing the variance associated with the particle-number operator, is relatively
Equation-of-motion coupled cluster method for the description of the high spin excited states
Musiał, Monika; Lupa, Łukasz; Kucharski, Stanisław A.
2016-04-01
The equation-of-motion (EOM) coupled cluster (CC) approach in the version applicable for the excitation energy (EE) calculations has been formulated for high spin components. The EE-EOM-CC scheme based on the restricted Hartree-Fock reference and standard amplitude equations as used in the Davidson diagonalization procedure yields the singlet states. The triplet and higher spin components require separate amplitude equations. In the case of quintets, the relevant equations are much simpler and easier to solve. Out of 26 diagrammatic terms contributing to the R1 and R2 singlet equations in the case of quintets, only R2 operator survives with 5 diagrammatic terms present. In addition all terms engaging three body elements of the similarity transformed Hamiltonian disappear. This indicates a substantial simplification of the theory. The implemented method has been applied to the pilot study of the excited states of the C2 molecule and quintet states of C and Si atoms.
Coupled cluster investigation of Sternheimer shieldings and electric field gradient polarizabilities
Coriani, Sonia; Halkier, Asger; Jørgensen, Poul; Gauss, Jürgen; Christiansen, Ove; Rizzo, Antonio
2000-08-01
A coupled cluster (CC) investigation is presented for the (generalized) Sternheimer shieldings and the electric field gradient (EFG) polarizabilities which describe the effect of external electric fields and field gradients on the electric field gradient at the nuclei. Calculations are performed for the linear molecules N2, CO, HF, C2H2, HCl, HCN, and HNC. Correlation effects are monitored by employing a hierarchy of CC models consisting of CCS, CC2, CCSD, and CC3. The effect of tight basis functions and core correlation is investigated by carrying out CCSD calculations with core-valence basis sets. Accurate theoretical estimates for EFGs, Sternheimer shieldings, and EFG polarizabilities are given and the effects of vibrational corrections are discussed. Our final estimates for the considered EFG properties can be used, for example, in simulations of electric field effects on the EFG at the nuclei in interacting molecules.
Jones, Bernard J. T.; Markovic, Dragoljub
1997-06-01
Preface; Prologue: Conference overview Bernard Carr; Part I. The Universe At Large and Very Large Redshifts: 2. The size and age of the Universe Gustav A. Tammann; 3. Active galaxies at large redshifts Malcolm S. Longair; 4. Observational cosmology with the cosmic microwave background George F. Smoot; 5. Future prospects in measuring the CMB power spectrum Philip M. Lubin; 6. Inflationary cosmology Michael S. Turner; 7. The signature of the Universe Bernard J. T. Jones; 8. Theory of large-scale structure Sergei F. Shandarin; 9. The origin of matter in the universe Lev A. Kofman; 10. New guises for cold-dark matter suspects Edward W. Kolb; Part II. Physics and Astrophysics Of Relativistic Compact Objects: 11. On the unification of gravitational and inertial forces Donald Lynden-Bell; 12. Internal structure of astrophysical black holes Werner Israel; 13. Black hole entropy: external facade and internal reality Valery Frolov; 14. Accretion disks around black holes Marek A. Abramowicz; 15. Black hole X-ray transients J. Craig Wheeler; 16. X-rays and gamma rays from active galactic nuclei Roland Svensson; 17. Gamma-ray bursts: a challenge to relativistic astrophysics Martin Rees; 18. Probing black holes and other exotic objects with gravitational waves Kip Thorne; Epilogue: the past and future of relativistic astrophysics Igor D. Novikov; I. D. Novikov's scientific papers and books.
Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids.
McClain, James; Sun, Qiming; Chan, Garnet Kin-Lic; Berkelbach, Timothy C
2017-03-14
We present the results of Gaussian-based ground-state and excited-state equation-of-motion coupled-cluster theory with single and double excitations for three-dimensional solids. We focus on diamond and silicon, which are paradigmatic covalent semiconductors. In addition to ground-state properties (the lattice constant, bulk modulus, and cohesive energy), we compute the quasiparticle band structure and band gap. We sample the Brillouin zone with up to 64 k-points using norm-conserving pseudopotentials and polarized double- and triple-ζ basis sets, leading to canonical coupled-cluster calculations with as many as 256 electrons in 2176 orbitals.
Paidarová, Ivana; Sauer, Stephan P. A.
2012-01-01
We have compared the performance of density functional theory (DFT) using five different exchange-correlation functionals with four coupled cluster theory based wave function methods in the calculation of geometrical derivatives of the polarizability tensor of methane. The polarizability gradient...
Cremer, Dieter; Kraka, Elfi; Filatov, Michael
2008-01-01
Bond dissociation energies (BDEs) of neutral HgX and cationic HgX(+) molecules range from less than a kcal mol(-1) to as much as 60 kcal mol(-1). Using NESCICCCSD(T) [normalized elimination of the small component and coupled-cluster theory with all single and double excitations and a perturbative tr
Cremer, Dieter; Kraka, Elfi; Filatov, Michael
2008-01-01
Bond dissociation energies (BDEs) of neutral HgX and cationic HgX(+) molecules range from less than a kcal mol(-1) to as much as 60 kcal mol(-1). Using NESCICCCSD(T) [normalized elimination of the small component and coupled-cluster theory with all single and double excitations and a perturbative
Ghadar, Yasaman; Clark, Aurora E
2012-02-07
The interaction potentials between immiscible polar and non-polar solvents are a major driving force behind the formation of liquid:liquid interfaces. In this work, the interaction energy of water-pentane dimer has been determined using coupled-cluster theory with single double (triple) excitations [CCSD(T)], 2nd order Möller Plesset perturbation theory (MP2), density fitted local MP2 (DF-LMP2), as well as density functional theory using a wide variety of density functionals and several different basis sets. The M05-2X exchange correlation functionals exhibit excellent agreement with CCSD(T) and DF-LMP2 after taking into account basis set superposition error. The gas phase water-pentane interaction energy is found to be quite sensitive to the specific pentane isomer (2,2-dimethylpropane vs. n-pentane) and relative orientation of the monomeric constituents. Subsequent solution phase cluster calculations of 2,2-dimethylpropane and n-pentane solvated by water indicate a positive free energy of solvation that is in good agreement with available experimental data. Structural parameters are quite sensitive to the density functional employed and reflect differences in the two-body interaction energy calculated by each method. In contrast, cluster calculations of pentane solvation of H(2)O solute are found to be inadequate for describing the organic solvent, likely due to limitations associated with the functionals employed (B3LYP, BHandH, and M05-2X).
Relativistic and non-relativistic geodesic equations
Giambo' , R.; Mangiarotti, L.; Sardanashvily, G. [Camerino Univ., Camerino, MC (Italy). Dipt. di Matematica e Fisica
1999-07-01
It is shown that any dynamic equation on a configuration space of non-relativistic time-dependent mechanics is associated with connections on its tangent bundle. As a consequence, every non-relativistic dynamic equation can be seen as a geodesic equation with respect to a (non-linear) connection on this tangent bundle. Using this fact, the relationships between relativistic and non-relativistic equations of motion is studied.
Ibrahim, Khaled Z. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division; Epifanovsky, Evgeny [Q-Chem, Inc., Pleasanton, CA (United States); Williams, Samuel W. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division; Krylov, Anna I. [Univ. of Southern California, Los Angeles, CA (United States). Dept. of Chemistry
2016-07-26
Coupled-cluster methods provide highly accurate models of molecular structure by explicit numerical calculation of tensors representing the correlation between electrons. These calculations are dominated by a sequence of tensor contractions, motivating the development of numerical libraries for such operations. While based on matrix-matrix multiplication, these libraries are specialized to exploit symmetries in the molecular structure and in electronic interactions, and thus reduce the size of the tensor representation and the complexity of contractions. The resulting algorithms are irregular and their parallelization has been previously achieved via the use of dynamic scheduling or specialized data decompositions. We introduce our efforts to extend the Libtensor framework to work in the distributed memory environment in a scalable and energy efficient manner. We achieve up to 240 speedup compared with the best optimized shared memory implementation. We attain scalability to hundreds of thousands of compute cores on three distributed-memory architectures, (Cray XC30&XC40, BlueGene/Q), and on a heterogeneous GPU-CPU system (Cray XK7). As the bottlenecks shift from being compute-bound DGEMM's to communication-bound collectives as the size of the molecular system scales, we adopt two radically different parallelization approaches for handling load-imbalance. Nevertheless, we preserve a uni ed interface to both programming models to maintain the productivity of computational quantum chemists.
Sharma, Sandeep
2015-01-01
We propose a multireference linearized coupled cluster theory using matrix product states (MPS-LCC) which provides remarkably accurate ground-state energies, at a computational cost that has the same scaling as multireference configuration interaction singles and doubles (MRCISD), for a wide variety of electronic Hamiltonians. These range from first-row dimers at equilibrium and stretched geometries, to highly multireference systems such as the chromium dimer and lattice models such as periodic two-dimensional 1-band and 3-band Hubbard models. The MPS-LCC theory shows a speed up of several orders of magnitude over the usual DMRG algorithm while delivering energies in excellent agreement with converged DMRG calculations. Also, in all the benchmark calculations presented here MPS-LCC outperformed the commonly used multi-reference quantum chemistry methods in some cases giving energies in excess of an order of magnitude more accurate. As a size-extensive method that can treat large active spaces, MPS-LCC opens u...
Investigating tunnel and above-barrier ionization using complex-scaled coupled-cluster theory
Jagau, Thomas-C.
2016-11-01
The theory and implementation of the complex-scaled coupled-cluster method with singles and doubles excitations (cs-CCSD) for studying resonances induced by static electric fields are presented. Within this framework, Stark shifts and ionization rates are obtained directly from the real and imaginary parts of the complex energy. The method is applied to the ground states of hydrogen, helium, lithium, beryllium, neon, argon, and carbon at varying field strengths. Complex-scaled Hartree-Fock, second-order many-body perturbation theory, and CCSD results are reported and analyzed with a focus on the impact of electron correlation on the ionization process. cs-CCSD calculations with suitably augmented standard Gaussian basis sets are found to deliver accurate strong-field ionization rates over a range of six orders of magnitude. The field-induced resonances are characterized beyond energy and ionization rate through their dipole moments, second moments, as well as Dyson orbitals and comparisons are drawn to autoionizing and autodetaching resonances. Marked differences are found between the tunneling and above-barrier regimes allowing for a clear distinction of the two mechanisms.
Ab initio Bogoliubov coupled cluster theory for open-shell nuclei
Signoracci, Angelo; Hagen, Gaute; Jansen, Gustav
2014-01-01
Ab initio many-body methods address closed-shell nuclei up to mass A ~ 130 on the basis of realistic two- and three-nucleon interactions. Several routes to address open-shell nuclei are currently under investigation, including ideas which exploit spontaneous symmetry breaking. Singly open-shell nuclei can be efficiently described via the sole breaking of $U(1)$ gauge symmetry associated with particle number conservation, to account for their superfluid character. The present work formulates and applies Bogoliubov coupled cluster (BCC) theory, which consists of representing the exact ground-state wavefunction of the system as the exponential of a quasiparticle excitation cluster operator acting on a Bogoliubov reference state. Equations for the ground-state energy and cluster amplitudes are derived at the singles and doubles level (BCCSD) both algebraically and diagrammatically. The formalism includes three-nucleon forces at the normal-ordered two-body level. The first BCC code is implemented in $m$-scheme, wh...
Natural triple excitations in local coupled cluster calculations with pair natural orbitals
Riplinger, Christoph; Sandhoefer, Barbara; Hansen, Andreas; Neese, Frank
2013-10-01
In this work, the extension of the previously developed domain based local pair-natural orbital (DLPNO) based singles- and doubles coupled cluster (DLPNO-CCSD) method to perturbatively include connected triple excitations is reported. The development is based on the concept of triples-natural orbitals that span the joint space of the three pair natural orbital (PNO) spaces of the three electron pairs that are involved in the calculation of a given triple-excitation contribution. The truncation error is very smooth and can be significantly reduced through extrapolation to the zero threshold. However, the extrapolation procedure does not improve relative energies. The overall computational effort of the method is asymptotically linear with the system size O(N). Actual linear scaling has been confirmed in test calculations on alkane chains. The accuracy of the DLPNO-CCSD(T) approximation relative to semicanonical CCSD(T0) is comparable to the previously developed DLPNO-CCSD method relative to canonical CCSD. Relative energies are predicted with an average error of approximately 0.5 kcal/mol for a challenging test set of medium sized organic molecules. The triples correction typically adds 30%-50% to the overall computation time. Thus, very large systems can be treated on the basis of the current implementation. In addition to the linear C150H302 (452 atoms, >8800 basis functions) we demonstrate the first CCSD(T) level calculation on an entire protein, Crambin with 644 atoms, and more than 6400 basis functions.
Krause, Christine; Werner, Hans-Joachim
2012-06-07
Explicitly correlated local coupled-cluster (LCCSD-F12) methods with pair natural orbitals (PNOs), orbital specific virtual orbitals (OSVs), and projected atomic orbitals (PAOs) are compared. In all cases pair-specific virtual subspaces (domains) are used, and the convergence of the correlation energy as a function of the domain sizes is studied. Furthermore, the performance of the methods for reaction energies of 52 reactions involving 58 small and medium sized molecules is investigated. It is demonstrated that for all choices of virtual orbitals much smaller domains are needed in the explicitly correlated methods than without the explicitly correlated terms, since the latter correct a large part of the domain error, as found previously. For PNO-LCCSD-F12 with VTZ-F12 basis sets on the average only 20 PNOs per pair are needed to obtain reaction energies with a root mean square deviation of less than 1 kJ mol(-1) from complete basis set estimates. With OSVs or PAOs at least 4 times larger domains are needed for the same accuracy. A new hybrid method that combines the advantages of the OSV and PNO methods is proposed and tested. While in the current work the different local methods are only simulated using a conventional CCSD program, the implications for low-order scaling local implementations of the various methods are discussed.
Brabec, Jiri; Banik, Subrata; Kowalski, Karol; Pittner, Jiří
2016-10-01
In this work, we report an extension of our previous development of the universal state-selective (USS) multireference coupled-cluster (MRCC) formalism. It was shown [Brabec et al., J. Chem. Phys. 136, 124102 (2012)] and [Banik et al., J. Chem. Phys. 142, 114106 (2015)] that the USS(2) approach significantly improves the accuracy of Brillouin-Wigner and Mukherjee MRCC formulations, however, the numerical and storage costs associated with calculating highly excited intermediates pose a significant challenge, which can restrict the applicability of the USS(2) method. Therefore, we introduce a perturbative variant of the USS(2) approach (USS(pt)), which substantially reduces numerical overhead of the full USS(2) correction while preserving its accuracy. Since the new USS(pt) implementation calculates the triple and quadruple projections in on-the-fly manner, the memory bottleneck associated with the need of storing expensive recursive intermediates is entirely eliminated. On the example of several benchmark systems, we demonstrate accuracies of USS(pt) and USS(2) approaches and their efficiency in describing quasidegenerate electronic states. It is also shown that the USS(pt) method significantly alleviates problems associated with the lack of invariance of MRCC theories upon the rotation of active orbitals.
Relativistic magnetohydrodynamics
Hernandez, Juan; Kovtun, Pavel
2017-05-01
We present the equations of relativistic hydrodynamics coupled to dynamical electromagnetic fields, including the effects of polarization, electric fields, and the derivative expansion. We enumerate the transport coefficients at leading order in derivatives, including electrical conductivities, viscosities, and thermodynamic coefficients. We find the constraints on transport coefficients due to the positivity of entropy production, and derive the corresponding Kubo formulas. For the neutral state in a magnetic field, small fluctuations include Alfvén waves, magnetosonic waves, and the dissipative modes. For the state with a non-zero dynamical charge density in a magnetic field, plasma oscillations gap out all propagating modes, except for Alfvén-like waves with a quadratic dispersion relation. We relate the transport coefficients in the "conventional" magnetohydrodynamics (formulated using Maxwell's equations in matter) to those in the "dual" version of magnetohydrodynamics (formulated using the conserved magnetic flux).
Leardini, Fabrice
2013-01-01
This manuscript presents a problem on special relativity theory (SRT) which embodies an apparent paradox relying on the concept of simultaneity. The problem is represented in the framework of Greek epic poetry and structured in a didactic way. Owing to the characteristic properties of Lorenz transformations, three events which are simultaneous in a given inertial reference system, occur at different times in the other two reference frames. In contrast to the famous twin paradox, in the present case there are three, not two, different inertial observers. This feature provides a better framework to expose some of the main characteristics of SRT, in particular, the concept of velocity and the relativistic rule of addition of velocities.
Byrd, Jason N; Jin, Yifan; Ranasinghe, Duminda S; Montgomery, John A; Perera, Ajith; Duan, Xiaofeng F; Burggraf, Larry W; Sanders, Beverly A; Bartlett, Rodney J
2016-01-01
The accurate determination of the preferred ${\\rm Si}_{12}{\\rm C}_{12}$ isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related polymer structures which are anticipated to be highly efficient exciton materials for opto-electronic devices. In order to definitively identify preferred isomeric structures for silicon carbon nano-clusters, highly accurate geometries, energies and harmonic zero point energies have been computed using coupled-cluster theory with systematic extrapolation to the complete basis limit for set of silicon carbon clusters ranging in size from SiC$_3$ to ${\\rm Si}_{12}{\\rm C}_{12}$. It is found that post-MBPT(2) correlation energy plays a significant role in obtaining converged relative isomer energies, suggesting that predictions using low rung density functional methods will not have adequate accuracy. Utilizing the best composite coupled-cluster energy that is still computationally feasible, entailing a 3-4 SCF and CCSD extrapolation wit...
Coherent thermoelectric transport in single, double, and U-bend structures
Pye, A. J.; Faux, D. A.; Kearney, M. J. [Faculty of Engineering and Physical Sciences, University of Surrey, Guildford, Surrey GU2 7XH (United Kingdom)
2015-02-14
Coherent, i.e., ballistic, thermoelectric transport in electron waveguide structures containing right-angle bends in single, double, and U-bend configurations is investigated. A theory based on Green's functions is used to derive the transmission function (and from that the transport coefficients) and allows for the inclusion of realistic models of spatially distributed imperfections. The results for the single and double-bend structures are presented in more detail than elsewhere in the literature. In the U-bend structure, sharp resonances in the stop-band region of the transmission function lead to large-magnitude peaks in the thermopower and consequently a large thermoelectric figure of merit (of order ten in some instances). These properties are still readily apparent even in the presence of moderate edge roughness or Anderson disorder.
Byrd, Jason N.; Lutz, Jesse J.; Jin, Yifan; Ranasinghe, Duminda S.; Montgomery, John A.; Perera, Ajith; Duan, Xiaofeng F.; Burggraf, Larry W.; Sanders, Beverly A.; Bartlett, Rodney J.
2016-07-01
The accurate determination of the preferred Si12C12 isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related polymer structures which are anticipated to be highly efficient exciton materials for the opto-electronic devices. In order to definitively identify preferred isomeric structures for silicon carbon nano-clusters, highly accurate geometries, energies, and harmonic zero point energies have been computed using coupled-cluster theory with systematic extrapolation to the complete basis limit for set of silicon carbon clusters ranging in size from SiC3 to Si12C12. It is found that post-MBPT(2) correlation energy plays a significant role in obtaining converged relative isomer energies, suggesting that predictions using low rung density functional methods will not have adequate accuracy. Utilizing the best composite coupled-cluster energy that is still computationally feasible, entailing a 3-4 SCF and coupled-cluster theory with singles and doubles extrapolation with triple-ζ (T) correlation, the closo Si12C12 isomer is identified to be the preferred isomer in the support of previous calculations [X. F. Duan and L. W. Burggraf, J. Chem. Phys. 142, 034303 (2015)]. Additionally we have investigated more pragmatic approaches to obtaining accurate silicon carbide isomer energies, including the use of frozen natural orbital coupled-cluster theory and several rungs of standard and double-hybrid density functional theory. Frozen natural orbitals as a way to compute post-MBPT(2) correlation energy are found to be an excellent balance between efficiency and accuracy.
A Lagrangian framework for deriving triples and quadruples corrections to the CCSD energy
Eriksen, Janus Juul; Kristensen, Kasper; Kjærgaard, Thomas;
2014-01-01
Using the coupled cluster Lagrangian technique, we have determined perturbative corrections to the coupled cluster singles and doubles (CCSD) energy that converge towards the coupled cluster singles, doubles, and triples (CCSDT) and coupled cluster singles, doubles, triples, and quadruples (CCSDT...
A pair natural orbital implementation of the coupled cluster model CC2 for excitation energies.
Helmich, Benjamin; Hättig, Christof
2013-08-28
We demonstrate how to extend the pair natural orbital (PNO) methodology for excited states, presented in a previous work for the perturbative doubles correction to configuration interaction singles (CIS(D)), to iterative coupled cluster methods such as the approximate singles and doubles model CC2. The original O(N(5)) scaling of the PNO construction is reduced by using orbital-specific virtuals (OSVs) as an intermediate step without spoiling the initial accuracy of the PNO method. Furthermore, a slower error convergence for charge-transfer states is analyzed and resolved by a numerical Laplace transformation during the PNO construction, so that an equally accurate treatment of local and charge-transfer excitations is achieved. With state-specific truncated PNO expansions, the eigenvalue problem is solved by combining the Davidson algorithm with deflation to project out roots that have already been determined and an automated refresh with a generation of new PNOs to achieve self-consistency of the PNO space. For a large test set, we found that truncation errors for PNO-CC2 excitation energies are only slightly larger than for PNO-CIS(D). The computational efficiency of PNO-CC2 is demonstrated for a large organic dye, where a reduction of the doubles space by a factor of more than 1000 is obtained compared to the canonical calculation. A compression of the doubles space by a factor 30 is achieved by a unified OSV space only. Moreover, calculations with the still preliminary PNO-CC2 implementation on a series of glycine oligomers revealed an early break even point with a canonical RI-CC2 implementation between 100 and 300 basis functions.
Hirata, So; Fan, Peng-Dong; Auer, Alexander A.; Nooijen, Marcel; Piecuch, Piotr
2004-12-22
Various approximations of combined coupled-cluster (CC) and many-body perturbation theories (MBPT) have been derived and implemented into parallel execution programs that take account of spin, spatial (real Abelian), and permutation symmetries within the spin-orbital formalisms for closed- and open-shell molecules. The models range from CCSD(T), CCSD[T], CCSD(2)T, CCSD(2)TQ, CCSDT(2)Q to the completely renormalized CCSD(T) and CCSD[T], where CCSD (CCSDT) is the CC with connected single and double (and triple) excitation operators and subscripted or parenthesized 2, T, and Q indicate the order of perturbation or the rank of connected excitation operators in the correction. The derivation and implementation have been semi-automated by the algebraic and symbolic manipulation program. The computer-synthesized subroutines generate the tensors with the highest rank in a block-wise manner so that they never need to be stored in their entirety, reusing the other pre-calculated intermediate tensors defined also prioritizing the memory optimization (subroutines for these are also computer synthesized). Consequently, the overall memory cost for the perturbation corrections of connected triple and quadruple excitation operators scales as O(n4) and O(n6), respectively (n is the number of orbitals). For systems with different multi-reference character in their wave functions, we found the order of accuracy is roughly CCSD < CR-CCSD(T) ? CCSD(2)T ? CCSD(T) < CCSD(2)TQ ? CCSDT < CCSDT(2)Q, whereas CR-CCSD(T) is effective for extreme cases of quasi-degeneracy (particularly for stretched single bonds) and the operation costs of CCSD(2)TQ and CCSDT(2)Q in the present implementations scale as rather steep O(n9). The perturbation correction part of the CCSD(T)/cc-pVDZ calculations for azulene exhibited a 45-fold speedup upon a 64-fold increase in the number of processors to 512 processors.
A pair natural orbital implementation of the coupled cluster model CC2 for excitation energies
Helmich, Benjamin; Hättig, Christof
2013-08-01
We demonstrate how to extend the pair natural orbital (PNO) methodology for excited states, presented in a previous work for the perturbative doubles correction to configuration interaction singles (CIS(D)), to iterative coupled cluster methods such as the approximate singles and doubles model CC2. The original O(N^5) scaling of the PNO construction is reduced by using orbital-specific virtuals (OSVs) as an intermediate step without spoiling the initial accuracy of the PNO method. Furthermore, a slower error convergence for charge-transfer states is analyzed and resolved by a numerical Laplace transformation during the PNO construction, so that an equally accurate treatment of local and charge-transfer excitations is achieved. With state-specific truncated PNO expansions, the eigenvalue problem is solved by combining the Davidson algorithm with deflation to project out roots that have already been determined and an automated refresh with a generation of new PNOs to achieve self-consistency of the PNO space. For a large test set, we found that truncation errors for PNO-CC2 excitation energies are only slightly larger than for PNO-CIS(D). The computational efficiency of PNO-CC2 is demonstrated for a large organic dye, where a reduction of the doubles space by a factor of more than 1000 is obtained compared to the canonical calculation. A compression of the doubles space by a factor 30 is achieved by a unified OSV space only. Moreover, calculations with the still preliminary PNO-CC2 implementation on a series of glycine oligomers revealed an early break even point with a canonical RI-CC2 implementation between 100 and 300 basis functions.
Jagau, Thomas-C.; Prochnow, Eric; Evangelista, Francesco A.; Gauss, Jürgen
2010-04-01
Analytic gradients for the state-specific multireference coupled-cluster method suggested by Mahapatra et al. [Mol. Phys. 94, 157 (1998)] (Mk-MRCC) are reported within the singles and doubles approximation using two-configurational self-consistent field (TCSCF) orbitals. The present implementation extends our previous work on Mk-MRCC gradients [E. Prochnow et al., J. Chem. Phys. 131, 064109 (2009)] which is based on restricted Hartree-Fock orbitals and consequently the main focus of the present paper is on the treatment of orbital relaxation at the TCSCF level using coupled-perturbed TCSCF theory. Geometry optimizations on m-arynes and nitrenes are presented to illustrate the influence of the orbitals on the computed equilibrium structures. The results are compared to those obtained at the single-reference coupled-cluster singles and doubles and at the Mk-MRCC singles and doubles level of theory when using restricted Hartree-Fock orbitals.
Jagau, Thomas-Christian
2012-01-01
Coupled-cluster (CC) theory is one of the most successful approaches in high-accuracy quantum chemistry. The present thesis makes a number of contributions to the determination of molecular properties and excitation energies within the CC framework. The multireference CC (MRCC) method proposed by Mukherjee and coworkers (Mk-MRCC) has been benchmarked within the singles and doubles approximation (Mk-MRCCSD) for molecular equilibrium structures. It is demonstrated that Mk-MRCCSD yields reliable...
Degroote, Matthias; Henderson, Thomas M.; Zhao, Jinmo; Dukelsky, Jorge; Scuseria, Gustavo E.
2016-03-01
We present a similarity transformation theory based on a polynomial form of a particle-hole pair excitation operator. In the weakly correlated limit, this polynomial becomes an exponential, leading to coupled cluster doubles. In the opposite strongly correlated limit, the polynomial becomes an extended Bessel expansion and yields the projected BCS wave function. In between, we interpolate using a single parameter. The effective Hamiltonian is non-Hermitian and this polynomial similarity transformation theory follows the philosophy of traditional coupled cluster, left projecting the transformed Hamiltonian onto subspaces of the Hilbert space in which the wave function variance is forced to be zero. Similarly, the interpolation parameter is obtained through minimizing the next residual in the projective hierarchy. We rationalize and demonstrate how and why coupled cluster doubles is ill suited to the strongly correlated limit, whereas the Bessel expansion remains well behaved. The model provides accurate wave functions with energy errors that in its best variant are smaller than 1% across all interaction strengths. The numerical cost is polynomial in system size and the theory can be straightforwardly applied to any realistic Hamiltonian.
Eliav, Ephraim; Vilkas, Marius J; Ishikawa, Yasuyuki; Kaldor, Uzi
2005-06-08
The intermediate Hamiltonian (IH) coupled-cluster method makes possible the use of very large model spaces in coupled-cluster calculations without running into intruder states. This is achieved at the cost of approximating some of the IH matrix elements, which are not taken at their rigorous effective Hamiltonian (EH) value. The extrapolated intermediate Hamiltonian (XIH) approach proposed here uses a parametrized IH and extrapolates it to the full EH, with model spaces larger by several orders of magnitude than those possible in EH coupled-cluster methods. The flexibility and resistance to intruders of the IH approach are thus combined with the accuracy of full EH. Various extrapolation schemes are described. A pilot application to the electron affinities (EAs) of alkali atoms is presented, where converged EH results are obtained by XIH for model spaces of approximately 20,000 determinants; direct EH calculations converge only for a one-dimensional model space. Including quantum electrodynamic effects, the average XIH error for the EAs is 0.6 meV and the largest error is 1.6 meV. A new reference estimate for the EA of Fr is proposed at 486+/-2 meV.
Magnetic moments of heavy baryons in the relativistic three-quark model
Faessler, A; Ivanov, M A; Körner, J G; Lyubovitskij, V E; Nicmorus, D; Pumsa-ard, K; Faessler, Amand; Gutsche, Th.
2006-01-01
The magnetic moments of ground state single, double and triple heavy baryons containing charm or bottom quarks are calculated in a relativistic three-quark model, which, in the heavy quark limit, is consistent with Heavy Quark Effective Theory and Heavy Hadron Chiral Perturbation Theory. The internal quark structure of baryons is modeled by baryonic three-quark currents with a spin-flavor structure patterned according to standard covariant baryonic wave functions and currents used in QCD sum rule calculations.
Pak, Youngshang; Woods, R. Claude; Peterson, Kirk A.
1995-12-01
Three-dimensional near-equilibrium potential energy surfaces and dipole moment functions have been calculated for the X 1Σ+ ground states of NCS- and CNS-, using the coupled cluster method with single and double substitutions augmented by a perturbative estimate of triple excitations [CCSD(T)] with a set of 154 contracted Gaussian-type orbitals. The corresponding equilibrium bond lengths at their linear geometries are re(NC)=1.1788 Å and re(CS)=1.6737 Å for NCS-, and re(CN)=1.1805 Å and re(NS)=1.6874 Å for CNS-. The predicted equilibrium rotational constants Be of NCS- and CNS- are 5918.2 and 6282.7 MHz, respectively. The former agrees very well with the known experimental value (5919.0 MHz). Full three-dimensional variational calculations have also been carried out using the CCSD(T) potential energy and dipole moment functions to determine the rovibrational energy levels and dipole moment matrix elements for both NCS- and CNS-. The corresponding fundamental band origins (cm-1) ν1, ν2, and ν3 and their absolute intensities (km/mol) at the CCSD(T) level are 2060.9/306.1, 451.5/2.2, and 707.5/12.8, respectively, for NCS- and 2011.4/6.6, 343.7/2.3, and 624.9/0.2 for CNS-. The calculated ν1 (CN stretching) value for NCS- is in very good agreement with the experimental result, 2065.9 cm-1. The calculated dipole moments of NCS- and CNS- in their ground vibrational states are 1.427 and 1.347 D, respectively. The transition state geometry (saddle point) for the isomerization of NCS-→CNS- is predicted at the CCSD(T) level to be r(NC)=1.2044 Å, R(CS)=1.9411 Å and θ(∠NCS)=86.8°. Its calculated energy is 62.6 and 26.5 kcal/mol above the minima of NCS- and CNS-, respectively, including zero-point energy corrections. The structure of the NCS radical was also optimized at the same level of theory, yielding ion to neutral bond length shifts in excellent agreement with those derived from recent photoelectron spectroscopy experiments.
Carlsen, B C; Fischer, L A; Sosted, H; Vølund, A; Menné, T; Johansen, J D
2009-01-01
It is not known if reduced elicitation thresholds are evident among polysensitized individuals when using allergens to which the patients are already sensitized. Reduced elicitation thresholds may be an expression of increased reactivity in this patient group. To examine and compare elicitation dose-response curves and elicitation thresholds in a polysensitized vs. a single/double-sensitized group for allergens to which the test subjects were already sensitized. Fifty-one patients (13 polysensitized and 38 single/double-sensitized) were patch tested with nickel sulphate, methyldibromo glutaronitrile (MDBGN) and p-phenylenediamine (PPD) in dilution series. The ratio between the doses eliciting a response in 50% of patients in the two groups was used as the measure for relative sensitivity. The dose-response curves of the polysensitized group for MDBGN and PPD were shifted to the right, and for nickel sulphate shifted to the left, compared with the single/double-sensitized group. The relative sensitivity for each of the three allergens and a combined relative sensitivity for all three allergens were not significantly different when comparing the polysensitized and single/double-sensitized groups. No increased sensitivity, in the form of distinct elicitation thresholds, could be demonstrated in polysensitized individuals compared with individuals with one or two contact allergies.
Cattaneo, Carlo
2011-01-01
This title includes: Pham Mau Quam: Problemes mathematiques en hydrodynamique relativiste; A. Lichnerowicz: Ondes de choc, ondes infinitesimales et rayons en hydrodynamique et magnetohydrodynamique relativistes; A.H. Taub: Variational principles in general relativity; J. Ehlers: General relativistic kinetic theory of gases; K. Marathe: Abstract Minkowski spaces as fibre bundles; and, G. Boillat: Sur la propagation de la chaleur en relativite.
Hu, Hanshi; Bhaskaran-Nair, Kiran; Apra, Edoardo; Govind, Niranjan; Kowalski, Karol
2014-10-02
In this paper we discuss the application of novel parallel implementation of the coupled cluster (CC) and equation-of-motion coupled cluster methods (EOMCC) in calculations of excitation energies of triplet states in beta-carotene. Calculated excitation energies are compared with experimental data, where available. We also provide a detailed description of the new parallel algorithms for iterative CC and EOMCC models involving single and doubles excitations.
Hanni, Matti; Lantto, Perttu; Ilias, Miroslav
2007-01-01
Relativistic effects on the 129Xe nuclear magnetic resonance shielding and 131Xe nuclear quadrupole coupling (NQC) tensors are examined in the weakly bound Xe2 system at different levels of theory including the relativistic four-component Dirac-Hartree-Fock (DHF) method. The intermolecular...... interaction-induced binary chemical shift d, the anisotropy of the shielding tensor ?s, and the NQC constant along the internuclear axis ?ll are calculated as a function of the internuclear distance. DHF shielding calculations are carried out using gauge-including atomic orbitals. For comparison, the full...... leading-order one-electron Breit-Pauli perturbation theory (BPPT) is applied using a common gauge origin. Electron correlation effects are studied at the nonrelativistic (NR) coupled-cluster singles and doubles with perturbational triples [CCSD(T)] level of theory. The fully relativistic second...
Evangelista, Francesco A.; Gauss, Jürgen
2012-06-01
We consider the recursive single commutator (RSC) approximation of the Baker-Campbell-Hausdorff expansion introduced by Yanai and Chan [T. Yanai, G.K.-L. Chan, J. Chem. Phys. 124 (2006) 194106] and apply it in order to approximate the similarity transformation of the Hamiltonian in both traditional and unitary coupled cluster theory. The equilibrium bond distance, harmonic vibrational frequency, and anharmonic constant of H2, HF, N2, CuH, and Cu2 were computed using the coupled cluster approach with single and double excitations (CCSD) and CCSD with the RSC approximation of the similarity-transformed Hamiltonian (CCSD-RSC). Our results demonstrate that the RSC approximation introduces substantial errors in the estimates of molecular properties. The leading pejorative effects of the RSC approximation can be traced back to the imbalanced description of diagrams arising from the term {1}/{2}[H^,T,T]. Following this analysis we consider a modified RSC scheme correct to fourth-order in the energy, which is found to reproduce CCSD results more closely. The RSC scheme is also applied in conjunction with the state-specific multireference coupled cluster approach of Mukherjee and co-workers [U.S. Mahapatra, B. Datta, D. Mukherjee, J. Chem. Phys. 110 (1999) 6171] to compute the potential energy curve of the BeH2 model, the vibrational frequencies of ozone, and the singlet-triplet splitting of p-benzyne. These examples show that the deterioration of the results caused by the RSC scheme is analogous to the one observed in the single-reference case. Implications for the formulation of approximate internally contracted multireference theories are discussed.
Silva-Junior, Mario R.; Sauer, Stephan P. A.; Schreiber, Marko;
2010-01-01
to those obtained previously with the smaller TZVP basis set. For each of the three coupled cluster methods, a correlation coefficient greater than 0.994 is found between the vertical excitation energies computed with the two basis sets. The deviations of the CC2 and CCSDR(3) results from the CC3 reference...... strengths and excited-state dipole moments, CC2 calculations with the aug-cc-pVTZ and TZVP basis sets give correlation coefficients of 0.966 and 0.833, respectively, implying that basis set convergence is slower for these one-electron properties....
Thomsen, Bo; Hansen, Mikkel Bo; Seidler, Peter
2012-01-01
We report the theory and implementation of vibrational coupled cluster (VCC) damped response functions. From the imaginary part of the damped VCC response function the absorption as function of frequency can be obtained, requiring formally the solution of the now complex VCC response equations...... with results from the recently reported [P. Seidler, M. B. Hansen, W. Györffy, D. Toffoli, and O. Christiansen, J. Chem. Phys. 132, 164105 (2010)] vibrational configuration interaction damped response function calculated using a symmetric Lanczos algorithm. Calculations of IR spectra of oxazole, cyclopropene...
Matrix elements in the coupled-cluster approach - With application to low-lying states in Li
Martensson-Pendrill, Ann-Marie; Ynnerman, Anders
1990-01-01
A procedure is suggested for evaluating matrix elements of an operator between wavefunctions in the coupled-cluster form. The use of the exponential ansatz leads to compact exponential expressions also for matrix elements. Algorithms are developed for summing all effects of one-particle clusters and certain chains of two-particle clusters (containing the well-known random-phase approximation as a subset). The treatment of one-particle perturbations in single valence states is investigated in detail. As examples the oscillator strength for the 2s-2p transition in Li as well as the hyperfine structure for the two states are studied and compared to earlier work.
Pavošević, Fabijan; Neese, Frank; Valeev, Edward F.
2014-08-01
We present a production implementation of reduced-scaling explicitly correlated (F12) coupled-cluster singles and doubles (CCSD) method based on pair-natural orbitals (PNOs). A key feature is the reformulation of the explicitly correlated terms using geminal-spanning orbitals that greatly reduce the truncation errors of the F12 contribution. For the standard S66 benchmark of weak intermolecular interactions, the cc-pVDZ-F12 PNO CCSD F12 interaction energies reproduce the complete basis set CCSD limit with mean absolute error <0.1 kcal/mol, and at a greatly reduced cost compared to the conventional CCSD F12.
Relativistic radiative transfer in relativistic spherical flows
Fukue, Jun
2017-02-01
Relativistic radiative transfer in relativistic spherical flows is numerically examined under the fully special relativistic treatment. We first derive relativistic formal solutions for the relativistic radiative transfer equation in relativistic spherical flows. We then iteratively solve the relativistic radiative transfer equation, using an impact parameter method/tangent ray method, and obtain specific intensities in the inertial and comoving frames, as well as moment quantities, and the Eddington factor. We consider several cases; a scattering wind with a luminous central core, an isothermal wind without a core, a scattering accretion on to a luminous core, and an adiabatic accretion on to a dark core. In the typical wind case with a luminous core, the emergent intensity is enhanced at the center due to the Doppler boost, while it reduces at the outskirts due to the transverse Doppler effect. In contrast to the plane-parallel case, the behavior of the Eddington factor is rather complicated in each case, since the Eddington factor depends on the optical depth, the flow velocity, and other parameters.
Datta, Dipayan, E-mail: datta.dipayan@gmail.com; Gauss, Jürgen, E-mail: gauss@uni-mainz.de [Institut für Physikalische Chemie, Johannes Gutenberg-Universität Mainz, Duesbergweg 10-14, D-55128 Mainz (Germany)
2015-07-07
We report analytical calculations of isotropic hyperfine-coupling constants in radicals using a spin-adapted open-shell coupled-cluster theory, namely, the unitary group based combinatoric open-shell coupled-cluster (COSCC) approach within the singles and doubles approximation. A scheme for the evaluation of the one-particle spin-density matrix required in these calculations is outlined within the spin-free formulation of the COSCC approach. In this scheme, the one-particle spin-density matrix for an open-shell state with spin S and M{sub S} = + S is expressed in terms of the one- and two-particle spin-free (charge) density matrices obtained from the Lagrangian formulation that is used for calculating the analytic first derivatives of the energy. Benchmark calculations are presented for NO, NCO, CH{sub 2}CN, and two conjugated π-radicals, viz., allyl and 1-pyrrolyl in order to demonstrate the performance of the proposed scheme.
Wilke, Jeremiah J; Schaefer, Henry F
2011-08-01
R12 methods have now been established to improve both the efficiency and accuracy of wave function-based theories. While closed-shell and spin-orbital methodologies for coupled cluster theory are well-studied, R12 corrections based on an open-shell, spin-restricted formalism have not been well developed. We present an efficient spin-restricted R12 method based on the symmetric exchange or Z-averaged approach that reduces the number of variational parameters. The current formalism reduces spin contamination relative to unrestricted methods but remains rigorously size consistent in contrast to other spin-adapted formulations. The theory is derived entirely in spin-orbital quantities, but Z-averaged symmetries are exploited to minimize the computational work in the residual equations. R12 corrections are formulated in a perturbative manner and are therefore obtained with little extra cost relative to the standard coupled cluster problem. R12 results with only a triple-ζ basis are competitive with conventional aug-cc-pV5Z and aug-cc-pV6Z results, demonstrating the utility of the method in thermochemical problems for high-spin open-shell systems.
Eriksen, Janus Juul; Jørgensen, Poul; Gauss, Jürgen
2015-01-01
The accuracy with which total energies of open-shell species may be calculated using coupled cluster perturbative triples expansions is investigated. In particular, the acclaimed CCSD(T) model, in which a non-iterative correction for the effect of triple excitations is added to the coupled cluster singles and doubles (CCSD) energy, is compared to the second- through sixth-order models of the recently proposed CCSD(T-n) triples series for both unrestricted as well as restricted open-shell Hartree-Fock (UHF/ROHF) reference determinants. By comparing UHF- and ROHF-based statistical results for a test set of 18 atoms and small radicals with comparable RHF-based results, it is found that not only the numerical consistency of the CCSD(T) model, but also its fortuitous cancellation of errors for closed-shell systems break down in the transition from closed- to open-shell systems. For the higher-order models of the CCSD(T-n) series, however, no behavioral differences are found between the correlated descriptions of c...
Relativistic Remnants of Non-Relativistic Electrons
Kashiwa, Taro
2015-01-01
Electrons obeying the Dirac equation are investigated under the non-relativistic $c \\mapsto \\infty$ limit. General solutions are given by derivatives of the relativistic invariant functions whose forms are different in the time- and the space-like region, yielding the delta function of $(ct)^2 - x^2$. This light-cone singularity does survive to show that the charge and the current density of electrons travel with the speed of light in spite of their massiveness.
Relativistic quantum mechanics
Wachter, Armin
2010-01-01
Which problems do arise within relativistic enhancements of the Schrödinger theory, especially if one adheres to the usual one-particle interpretation, and to what extent can these problems be overcome? And what is the physical necessity of quantum field theories? In many books, answers to these fundamental questions are given highly insufficiently by treating the relativistic quantum mechanical one-particle concept very superficially and instead introducing field quantization as soon as possible. By contrast, this monograph emphasizes relativistic quantum mechanics in the narrow sense: it extensively discusses relativistic one-particle concepts and reveals their problems and limitations, therefore motivating the necessity of quantized fields in a physically comprehensible way. The first chapters contain a detailed presentation and comparison of the Klein-Gordon and Dirac theory, always in view of the non-relativistic theory. In the third chapter, we consider relativistic scattering processes and develop the...
ZHANG Peng-Fei; RUAN Tu-Nan
2001-01-01
A systematic theory on the appropriate spin operators for the relativistic states is developed. For a massive relativistic particle with arbitrary nonzero spin, the spin operator should be replaced with the relativistic one, which is called in this paper as moving spin. Further the concept of moving spin is discussed in the quantum field theory. A new is constructed. It is shown that, in virtue of the two operators, problems in quantum field concerned spin can be neatly settled.
Relativistic Guiding Center Equations
White, R. B. [PPPL; Gobbin, M. [Euratom-ENEA Association
2014-10-01
In toroidal fusion devices it is relatively easy that electrons achieve relativistic velocities, so to simulate runaway electrons and other high energy phenomena a nonrelativistic guiding center formalism is not sufficient. Relativistic guiding center equations including flute mode time dependent field perturbations are derived. The same variables as used in a previous nonrelativistic guiding center code are adopted, so that a straightforward modifications of those equations can produce a relativistic version.
Relativistic Linear Restoring Force
Clark, D.; Franklin, J.; Mann, N.
2012-01-01
We consider two different forms for a relativistic version of a linear restoring force. The pair comes from taking Hooke's law to be the force appearing on the right-hand side of the relativistic expressions: d"p"/d"t" or d"p"/d["tau"]. Either formulation recovers Hooke's law in the non-relativistic limit. In addition to these two forces, we…
MALFLIET, R
1993-01-01
We discuss the present status of relativistic transport theory. Special emphasis is put on problems of topical interest: hadronic features, thermodynamical consistent approximations and spectral properties.
Peng, Bo; Kowalski, Karol
2016-12-01
In this paper we derive basic properties of the Green's-function matrix elements stemming from the exponential coupled-cluster (CC) parametrization of the ground-state wave function. We demonstrate that all intermediates used to express the retarded (or, equivalently, ionized) part of the Green's function in the ω representation can be expressed only through connected diagrams. Similar properties are also shared by the first-order ω derivative of the retarded part of the CC Green's function. Moreover, the first-order ω derivative of the CC Green's function can be evaluated analytically. This result can be generalized to any order of ω derivatives. Through the Dyson equation, derivatives of the corresponding CC self-energy operator can be evaluated analytically. In analogy to the CC Green's function, the corresponding CC self-energy operator can be represented by connected terms. Our analysis can easily be generalized to the advanced part of the CC Green's function.
Matthews, Devin A.; Stanton, John F.
2015-02-01
The theory of non-orthogonal spin-adaptation for closed-shell molecular systems is applied to coupled cluster methods with quadruple excitations (CCSDTQ). Calculations at this level of detail are of critical importance in describing the properties of molecular systems to an accuracy which can meet or exceed modern experimental techniques. Such calculations are of significant (and growing) importance in such fields as thermodynamics, kinetics, and atomic and molecular spectroscopies. With respect to the implementation of CCSDTQ and related methods, we show that there are significant advantages to non-orthogonal spin-adaption with respect to simplification and factorization of the working equations and to creating an efficient implementation. The resulting algorithm is implemented in the CFOUR program suite for CCSDT, CCSDTQ, and various approximate methods (CCSD(T), CC3, CCSDT-n, and CCSDT(Q)).
Pillió, Zoltán; Tajti, Attila; Szalay, Péter G
2012-09-11
A new algorithm is presented for the calculation of the ladder-type term of the coupled cluster singles and doubles (CCSD) equations using two-electron integrals in atomic orbital (AO) basis. The method is based on an orbital grouping scheme, which results in an optimal partitioning of the AO integral matrix into sparse and dense blocks allowing efficient matrix multiplication. Carefully chosen numerical tests have been performed to analyze the performance of all aspects of the new algorithm. It is shown that the suggested scheme allows an efficient utilization of modern highly parallel architectures and devices in CCSD calculations. Details of the implementation in the development version of CFOUR quantum chemical program package are also presented.
Thomsen, Bo; Hansen, Mikkel Bo; Seidler, Peter
2012-01-01
We report the theory and implementation of vibrational coupled cluster (VCC) damped response functions. From the imaginary part of the damped VCC response function the absorption as function of frequency can be obtained, requiring formally the solution of the now complex VCC response equations....... The absorption spectrum can in this formulation be seen as a matrix function of the characteristic VCC Jacobian response matrix. The asymmetric matrix version of the Lanczos method is used to generate a tridiagonal representation of the VCC response Jacobian. Solving the complex response equations...... in the relevant Lanczos space provides a method for calculating the VCC damped response functions and thereby subsequently the absorption spectra. The convergence behaviour of the algorithm is discussed theoretically and tested for different levels of completeness of the VCC expansion. Comparison is made...
Relativistic quantum mechanics; Mecanique quantique relativiste
Ollitrault, J.Y. [CEA Saclay, 91 - Gif-sur-Yvette (France). Service de Physique Theorique]|[Universite Pierre et Marie Curie, 75 - Paris (France)
1998-12-01
These notes form an introduction to relativistic quantum mechanics. The mathematical formalism has been reduced to the minimum in order to enable the reader to calculate elementary physical processes. The second quantification and the field theory are the logical followings of this course. The reader is expected to know analytical mechanics (Lagrangian and Hamiltonian), non-relativistic quantum mechanics and some basis of restricted relativity. The purpose of the first 3 chapters is to define the quantum mechanics framework for already known notions about rotation transformations, wave propagation and restricted theory of relativity. The next 3 chapters are devoted to the application of relativistic quantum mechanics to a particle with 0,1/5 and 1 spin value. The last chapter deals with the processes involving several particles, these processes require field theory framework to be thoroughly described. (A.C.) 2 refs.
McAlexander, Harley R; Crawford, T Daniel
2016-01-12
We have investigated the performance of the reduced-scaling coupled cluster method based on projected atomic orbitals (PAOs), pair natural orbitals (PNOs), and orbital specific virtuals (OSVs) for the prediction of linear response properties. These methods introduce different degrees of controllable sparsity in the ground-state and perturbed coupled cluster wave functions, leading to localization errors in properties such as dynamic polarizabilities and specific optical rotations. Using a series of chiral test compounds, we find that the inherent costs associated with computing response properties are significantly greater than those for determining the ground-state energy. As the dimensionality of the molecular system increases-from (pseudo)linear structures, such as fluoroalkanes, to cagelike structures, such as β-pinene-the crossover point between canonical-orbital and localized-orbital algorithms increases substantially. Furthermore, both the OSV and PNO methods provide greater reduction in cost (as measured by the size of the double-excitation space) than do PAOs, and PNOs provide the greatest level of sparsity for the systems examined here. Single-excitation truncation induces much larger errors than corresponding doubles truncation due to the fact that the first-order contribution to the one-electron perturbed wave function appears in the singles amplitudes. Both the PNO and OSV methods perform reasonably well for frequency-dependent polarizabilities provided appropriate thresholds are used for the occupation-number and weak-pair cutoffs on which each method depends. Specific rotations, however, are very sensitive to wave function truncation, to the extent that aggressive thresholds can yield the incorrect sign of the rotation, due to the delicate balance of positive and negative wave function contributions to the mixed electric-/magnetic-field response.
Send, Robert; Kaila, Ville R I; Sundholm, Dage
2011-06-07
We investigate how the reduction of the virtual space affects coupled-cluster excitation energies at the approximate singles and doubles coupled-cluster level (CC2). In this reduced-virtual-space (RVS) approach, all virtual orbitals above a certain energy threshold are omitted in the correlation calculation. The effects of the RVS approach are assessed by calculations on the two lowest excitation energies of 11 biochromophores using different sizes of the virtual space. Our set of biochromophores consists of common model systems for the chromophores of the photoactive yellow protein, the green fluorescent protein, and rhodopsin. The RVS calculations show that most of the high-lying virtual orbitals can be neglected without significantly affecting the accuracy of the obtained excitation energies. Omitting all virtual orbitals above 50 eV in the correlation calculation introduces errors in the excitation energies that are smaller than 0.1 eV. By using a RVS energy threshold of 50 eV, the CC2 calculations using triple-ζ basis sets (TZVP) on protonated Schiff base retinal are accelerated by a factor of 6. We demonstrate the applicability of the RVS approach by performing CC2/TZVP calculations on the lowest singlet excitation energy of a rhodopsin model consisting of 165 atoms using RVS thresholds between 20 eV and 120 eV. The calculations on the rhodopsin model show that the RVS errors determined in the gas-phase are a very good approximation to the RVS errors in the protein environment. The RVS approach thus renders purely quantum mechanical treatments of chromophores in protein environments feasible and offers an ab initio alternative to quantum mechanics/molecular mechanics separation schemes.
Towards relativistic quantum geometry
Ridao, Luis Santiago [Instituto de Investigaciones Físicas de Mar del Plata (IFIMAR), Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Mar del Plata (Argentina); Bellini, Mauricio, E-mail: mbellini@mdp.edu.ar [Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad Nacional de Mar del Plata, Funes 3350, C.P. 7600, Mar del Plata (Argentina); Instituto de Investigaciones Físicas de Mar del Plata (IFIMAR), Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Mar del Plata (Argentina)
2015-12-17
We obtain a gauge-invariant relativistic quantum geometry by using a Weylian-like manifold with a geometric scalar field which provides a gauge-invariant relativistic quantum theory in which the algebra of the Weylian-like field depends on observers. An example for a Reissner–Nordström black-hole is studied.
Sauer, Stephan P. A.
1997-01-01
A new modification of the second-order polarization propagator approximation (SOPPA) is presented. In the new method, called SOPPA(CCSD), all first-order Møller - Plesset doubles and second-order Møller - Plesset singles correlation coefficients are replaced with the corresponding coupled......-cluster singles and doubles (CCSD) T2 and T1 amplitudes. This is in contrast to the earlier coupled-cluster polarization propagator approximation (CCSDPPA) in which only one of the doubles correlation coefficients was replaced in the unrelaxed second-order density matrix. The importance of this modification...
Relativistic and Non-relativistic Equations of Motion
Mangiarotti, L
1998-01-01
It is shown that any second order dynamic equation on a configuration space $X$ of non-relativistic time-dependent mechanics can be seen as a geodesic equation with respect to some (non-linear) connection on the tangent bundle $TX\\to X$ of relativistic velocities. Using this fact, the relationship between relativistic and non-relativistic equations of motion is studied.
Sauer, Stephan P. A.; Haq, Inam U.; Sabin, John R.
2013-01-01
Using an asymmetric-Lanczos-chain algorithm for the calculation of the coupled cluster linear response functions at the CCSD and CC2 levels of approximation, we have calculated the mean excitation energies of the noble gases He, Ne and Ar, and of the hydrogen molecule H2. Convergence with respect...
Borschevsky, A.; Eliav, E.; Kaldor, U. [School of Chemistry, Tel Aviv University, 69978 Tel Aviv, (Israel); Vilkas, M.J.; Ishikawa, Y. [Department of Chemistry, University of Puerto Rico, P.O. Box 23346, San Juan, Puerto Rico 00931-3346 (United States)
2007-07-01
Complete text of publication follows: Measurements of the spectroscopic properties of the superheavy elements present a serious challenge to the experimentalist. Their short lifetimes and the low quantities of their production necessitate reliable prediction of transition energies to avoid the need for broad wavelength scans and to assist in identifying the lines. Thus, reliable high-accuracy calculations are necessary prior and parallel to experimental research. Nobelium and Lawrencium are at present the two most likely candidates for spectroscopic measurements, with the first experiments planned at GSI, Darmstadt. The intermediate Hamiltonian (IH) coupled cluster method is applied to the ionization potentials, electron affinities, and excitation energies of atomic nobelium and lawrencium. Large basis sets are used (37s31p26d21f16g11h6i). All levels of a particular atom are obtained simultaneously by diagonalizing the IH matrix. The matrix elements correspond to all excitations from correlated occupied orbitals to virtual orbitals in a large P space, and are 'dressed' by folding in excitations to higher virtual orbitals (Q space) at the coupled cluster singles-and-doubles level. Lamb-shift corrections are included. The same approach was applied to the lighter homologues of Lr and No, lutetium and ytterbium, for which many transition energies are experimentally known, in order to assess the accuracy of the calculation. The average absolute error of 20 excitation energies of Lu is 423 cm{sup -1}, and the error limits for Lr are therefore put at 700 cm{sup -1}. Predicted Lr excitations with large transition moments in the prime range for the planned experiment, 20,000-30,000 cm{sup -1}, are 7p {yields} 8s at 20,100 cm{sup -1} and 7p {yields}p 7d at 28,100 cm{sup -1}. In case of Yb, the calculated ionization potential was within 20 cm{sup -1} of the experiment, and the average error of the 20 lowest calculated excitations was about 300 cm{sup -1}. Hence, the
Feller, David
2016-01-01
Benchmark quality adiabatic electron affinities for a collection of atoms and small molecules were obtained with the Feller-Peterson-Dixon composite coupled cluster theory method. Prior applications of this method demonstrated its ability to accurately predict atomization energies/heats of formation for more than 170 molecules. In the current work, the 1-particle expansion involved very large correlation consistent basis sets, ranging up to aug-cc-pV9Z (aug-cc-pV10Z for H and H2), with the goal of minimizing the residual basis set truncation error that must otherwise be approximated with extrapolation formulas. The n-particle expansion begins with coupled cluster calculations through iterative single and double excitations plus a quasiperturbative treatment of "connected" triple excitations (CCSD(T)) pushed to the complete basis set limit followed by CCSDT, CCSDTQ, or CCSDTQ5 corrections. Due to the small size of the systems examined here, it was possible in many cases to extend the n-particle expansion to the full configuration interaction wave function limit. Additional, smaller corrections associated with core/valence correlation, scalar relativity, anharmonic zero point vibrational energies, and non-adiabatic effects were also included. The overall root mean square (RMS) deviation was 0.005 eV (0.12 kcal/mol). This level of agreement was comparable to what was found with molecular heats of formation. A 95% confidence level corresponds to roughly twice the RMS value or 0.01 eV. While the atomic electron affinities are known experimentally to high accuracy, the molecular values are less certain. This contributes to the difficulty of gauging the accuracy of the theoretical results. A limited number of electron affinities were determined with the explicitly correlated CCSD(T)-F12b method. After extending the VnZ-F12 orbital basis sets with additional diffuse functions, the F12b method was found to accurately reproduce the best F/F- value obtained with standard
Relativistic spherical plasma waves
Bulanov, S. S.; Maksimchuk, A.; Schroeder, C. B.; Zhidkov, A. G.; Esarey, E.; Leemans, W. P.
2012-02-01
Tightly focused laser pulses that diverge or converge in underdense plasma can generate wake waves, having local structures that are spherical waves. Here we study theoretically and numerically relativistic spherical wake waves and their properties, including wave breaking.
Relativistic GLONASS and geodesy
Mazurova, E. M.; Kopeikin, S. M.; Karpik, A. P.
2016-12-01
GNSS technology is playing a major role in applications to civil, industrial and scientific areas. Nowadays, there are two fully functional GNSS: American GPS and Russian GLONASS. Their data processing algorithms have been historically based on the Newtonian theory of space and time with only a few relativistic effects taken into account as small corrections preventing the system from degradation on a fairly long time. Continuously growing accuracy of geodetic measurements and atomic clocks suggests reconsidering the overall approach to the GNSS theoretical model based on the Einstein theory of general relativity. This is essentially more challenging but fundamentally consistent theoretical approach to relativistic space geodesy. In this paper, we overview the basic principles of the relativistic GNSS model and explain the advantages of such a system for GLONASS and other positioning systems. Keywords: relativistic GLONASS, Einstein theory of general relativity.
Bliokh, Konstantin Y
2011-01-01
We consider the relativistic deformation of quantum waves and mechanical bodies carrying intrinsic angular momentum (AM). When observed in a moving reference frame, the centroid of the object undergoes an AM-dependent transverse shift. This is the relativistic analogue of the spin Hall effect, which occurs in free space without any external fields. Remarkably, the shifts of the geometric and energy centroids differ by a factor of 2, and both centroids are crucial for the correct Lorentz transformations of the AM tensor. We examine manifestations of the relativistic Hall effect in quantum vortices, mechanical flywheel, and discuss various fundamental aspects of the phenomenon. The perfect agreement of quantum and relativistic approaches allows applications at strikingly different scales: from elementary spinning particles, through classical light, to rotating black-holes.
Exact Relativistic 'Antigravity' Propulsion
Felber, F S
2006-01-01
The Schwarzschild solution is used to find the exact relativistic motion of a payload in the gravitational field of a mass moving with constant velocity. At radial approach or recession speeds faster than 3^-1/2 times the speed of light, even a small mass gravitationally repels a payload. At relativistic speeds, a suitable mass can quickly propel a heavy payload from rest nearly to the speed of light with negligible stresses on the payload.
Exact Relativistic `Antigravity' Propulsion
Felber, Franklin S.
2006-01-01
The Schwarzschild solution is used to find the exact relativistic motion of a payload in the gravitational field of a mass moving with constant velocity. At radial approach or recession speeds faster than 3-1/2 times the speed of light, even a small mass gravitationally repels a payload. At relativistic speeds, a suitable mass can quickly propel a heavy payload from rest nearly to the speed of light with negligible stresses on the payload.
Relativistic quantum revivals.
Strange, P
2010-03-26
Quantum revivals are now a well-known phenomena within nonrelativistic quantum theory. In this Letter we display the effects of relativity on revivals and quantum carpets. It is generally believed that revivals do not occur within a relativistic regime. Here we show that while this is generally true, it is possible, in principle, to set up wave packets with specific mathematical properties that do exhibit exact revivals within a fully relativistic theory.
Relativistic viscoelastic fluid mechanics.
Fukuma, Masafumi; Sakatani, Yuho
2011-08-01
A detailed study is carried out for the relativistic theory of viscoelasticity which was recently constructed on the basis of Onsager's linear nonequilibrium thermodynamics. After rederiving the theory using a local argument with the entropy current, we show that this theory universally reduces to the standard relativistic Navier-Stokes fluid mechanics in the long time limit. Since effects of elasticity are taken into account, the dynamics at short time scales is modified from that given by the Navier-Stokes equations, so that acausal problems intrinsic to relativistic Navier-Stokes fluids are significantly remedied. We in particular show that the wave equations for the propagation of disturbance around a hydrostatic equilibrium in Minkowski space-time become symmetric hyperbolic for some range of parameters, so that the model is free of acausality problems. This observation suggests that the relativistic viscoelastic model with such parameters can be regarded as a causal completion of relativistic Navier-Stokes fluid mechanics. By adjusting parameters to various values, this theory can treat a wide variety of materials including elastic materials, Maxwell materials, Kelvin-Voigt materials, and (a nonlinearly generalized version of) simplified Israel-Stewart fluids, and thus we expect the theory to be the most universal description of single-component relativistic continuum materials. We also show that the presence of strains and the corresponding change in temperature are naturally unified through the Tolman law in a generally covariant description of continuum mechanics.
Bozkaya, Uğur; Sherrill, C David
2016-05-07
An efficient implementation is presented for analytic gradients of the coupled-cluster singles and doubles (CCSD) method with the density-fitting approximation, denoted DF-CCSD. Frozen core terms are also included. When applied to a set of alkanes, the DF-CCSD analytic gradients are significantly accelerated compared to conventional CCSD for larger molecules. The efficiency of our DF-CCSD algorithm arises from the acceleration of several different terms, which are designated as the "gradient terms": computation of particle density matrices (PDMs), generalized Fock-matrix (GFM), solution of the Z-vector equation, formation of the relaxed PDMs and GFM, back-transformation of PDMs and GFM to the atomic orbital (AO) basis, and evaluation of gradients in the AO basis. For the largest member of the alkane set (C10H22), the computational times for the gradient terms (with the cc-pVTZ basis set) are 2582.6 (CCSD) and 310.7 (DF-CCSD) min, respectively, a speed up of more than 8-folds. For gradient related terms, the DF approach avoids the usage of four-index electron repulsion integrals. Based on our previous study [U. Bozkaya, J. Chem. Phys. 141, 124108 (2014)], our formalism completely avoids construction or storage of the 4-index two-particle density matrix (TPDM), using instead 2- and 3-index TPDMs. The DF approach introduces negligible errors for equilibrium bond lengths and harmonic vibrational frequencies.
van Dam, Hubertus J J; Vishnu, Abhinav; de Jong, Wibe A
2011-01-11
In the past couple of decades, the massive computational power provided by the most modern supercomputers has resulted in simulation of higher-order computational chemistry methods, previously considered intractable. As the system sizes continue to increase, the computational chemistry domain continues to escalate this trend using parallel computing with programming models such as Message Passing Interface (MPI) and Partitioned Global Address Space (PGAS) programming models such as Global Arrays. The ever increasing scale of these supercomputers comes at a cost of reduced Mean Time Between Failures (MTBF), currently on the order of days and projected to be on the order of hours for upcoming extreme scale systems. While traditional disk-based check pointing methods are ubiquitous for storing intermediate solutions, they suffer from high overhead of writing and recovering from checkpoints. In practice, checkpointing itself often brings the system down. Clearly, methods beyond checkpointing are imperative to handling the aggravating issue of reducing MTBF. In this paper, we address this challenge by designing and implementing an efficient fault tolerant version of the Coupled Cluster (CC) method with NWChem, using in-memory data redundancy. We present the challenges associated with our design, including an efficient data storage model, maintenance of at least one consistent data copy, and the recovery process. Our performance evaluation without faults shows that the current design exhibits a small overhead. In the presence of a simulated fault, the proposed design incurs negligible overhead in comparison to the state of the art implementation without faults.
The coupled-cluster approach to quantum many-body problem in a three-Hilbert-space reinterpretation
Bishop, Raymond F
2013-01-01
The quantum many-body bound-state problem in its computationally successful coupled cluster method (CCM) representation is reconsidered. In conventional practice one factorizes the ground-state wave functions $|\\Psi\\rangle= e^S |\\Phi\\rangle$ which live in the "physical" Hilbert space ${\\cal H}^{(P)}$ using an elementary ansatz for $|\\Phi\\rangle$ plus a formal expansion of $S$ in an operator basis of multi-configurational creation operators. In our paper a reinterpretation of the method is proposed. Using parallels between the CCM and the so called quasi-Hermitian, alias three-Hilbert-space (THS), quantum mechanics, the CCM transition from the known microscopic Hamiltonian (denoted by usual symbol $H$), which is self-adjoint in ${\\cal H}^{(P)}$, to its effective lower-case isospectral avatar $\\hat{h}=e^{-S} H e^S$, is assigned a THS interpretation. In the opposite direction, a THS-prescribed, non-CCM, innovative reinstallation of Hermiticity is shown to be possible for the CCM effective Hamiltonian $\\hat{h}$, ...
Gauss, Jürgen; Ruud, Kenneth; Kállay, Mihály
2007-08-01
An implementation of the gauge-origin independent calculation of magnetizabilities and rotational g tensors at the coupled-cluster (CC) level is presented. The properties of interest are obtained as second derivatives of the energy with respect to the external magnetic field (in the case of the magnetizability) or with respect to magnetic field and rotational angular momentum (in the case of the rotational g tensor), while gauge-origin independence and fast basis-set convergence are ensured by using gauge-including atomic orbitals (London atomic orbitals) as well as their extension to treat rotational perturbations (rotational London atomic orbitals). The implementation within our existing CC analytic second-derivative code is described, focusing on the required modifications concerning integral evaluation and treatment of the unperturbed and perturbed two-particle density matrices. An extensive set of test calculations for LiH and BH (up to the full configuration-interaction limit), for a series of simple hydrides (HF, H2O, NH3, and CH4) as well as the more challenging molecules CO, N2, and O3 [employing the CC singles and doubles (CCSD) and the CCSD approximation augmented by a perturbative treatment of triple excitations] demonstrates the importance of electron correlation for high-accuracy predictions of magnetizabilities and rotational g tensors.
Li, Xiangzhu; Paldus, Josef
The reduced multireference coupled-cluster method with singles and doubles (RMR CCSD) and its RMR CCSD(T) version are employed to study the energetics of 1,n-didehydro-polyenes. The RMR CCSD method accounts for quasi-degeneracy by exploiting a multireference (MR) CISD wave function as an external source of the most important (primary) triples and quadruples while the subsequent perturbative correction for the secondary triples leads to RMR CCSD(T). The resulting energies are compared with those yielded by the standard single-reference (SR) CCSD and CCSD(T) approaches. We first determine the optimal geometry for each species considered. Using the CC methods just mentioned we then compute the energy of the lowest-lying singlet and triplet states, the implied singlet-triplet splitting, and determine the spin multiplicity of the ground state. We point out the relationship between the degree of the diradical character, the extent of quasi-degeneracy or the MR nature of the state considered, the distance separating the radical centers and, finally, the size of the largest doubly excited cluster amplitude in the CC wave functions.
Wang, Yi-Siang; Chao, Sheng D
2011-03-10
We have calculated the structural and energetic properties of neutral and ionic (singly charged anionic and cationic) semiconductor binary silicon-germanium clusters Si(m)Ge(n) for s = m + n ≤ 12 using the density functional theory (DFT-B3LYP) and coupled cluster [CCSD(T)] methods with Pople's 6-311++G(3df, 3pd) basis set. Neutral and anionic clusters share similar ground state structures for s = 3-7, independent of the stoichiometry and atom locations, but start to deviate at s = 8. The relative energetic stability of the calculated ground state structures among possible isomers has been analyzed through a bond strength propensity model where the pair interactions of Si-Si, Si-Ge, and Ge-Ge are competing. Electron affinities, ionization potentials, energy gaps between the highest and lowest occupied molecular orbitals (HOMO-LUMO gaps), and cluster mixing energies were calculated and analyzed. Overall, for a fixed s, the vertical ionization potential increases as the number of silicon atoms m increases, while the vertical electron affinity shows a dip at m = 2. As s increases, the ionization potentials increase from s = 2 to s = 3 and then decrease slowly to s = 8. The mixing energies for neutral and ionic clusters are all negative, indicating that the binary clusters are more stable than pure elemental clusters. Except for s = 4 and 8, cationic clusters are more stable than anionic ones and, thus, are more likely to be observed in experiments.
Madsen, Niels K; Godtliebsen, Ian H; Christiansen, Ove
2017-04-07
Vibrational coupled-cluster (VCC) theory provides an accurate method for calculating vibrational spectra and properties of small to medium-sized molecules. Obtaining these properties requires the solution of the non-linear VCC equations which can in some cases be hard to converge depending on the molecule, the basis set, and the vibrational state in question. We present and compare a range of different algorithms for solving the VCC equations ranging from a full Newton-Raphson method to approximate quasi-Newton models using an array of different convergence-acceleration schemes. The convergence properties and computational cost of the algorithms are compared for the optimization of VCC states. This includes both simple ground-state problems and difficult excited states with strong non-linearities. Furthermore, the effects of using tensor-decomposed solution vectors and residuals are investigated and discussed. The results show that for standard ground-state calculations, the conjugate residual with optimal trial vectors algorithm has the shortest time-to-solution although the full Newton-Raphson method converges in fewer macro-iterations. Using decomposed tensors does not affect the observed convergence rates in our test calculations as long as the tensors are decomposed to sufficient accuracy.
Ovchinnikov, Vasily A; Sundholm, Dage
2014-04-21
The 0-0 transitions of the electronic excitation spectra of the lowest tautomers of the four nucleotide (DNA) bases have been studied using linear-response approximate coupled-cluster singles and doubles (CC2) calculations. Excitation energies have also been calculated at the linear-response time-dependent density functional theory (TDDFT) level using the B3LYP functional. Large basis sets have been employed for ensuring that the obtained excitation energies are close to the basis-set limit. Zero-point vibrational energy corrections have been calculated at the B3LYP and CC2 levels for the ground and excited states rendering direct comparisons with high-precision spectroscopy measurements feasible. The obtained excitation energies for the 0-0 transitions of the first excited states of guanine tautomers are in good agreement with experimental values confirming the experimental assignment of the energetic order of the tautomers of the DNA bases. For the experimentally detected guanine tautomers, the first excited state corresponds to a π→π* transition, whereas for the tautomers of adenine, thymine, and the lowest tautomer of cytosine the transition to the first excited state has n →π* character. The calculations suggest that the 0-0 transitions of adenine, thymine, and cytosine are not observed in the absorption spectrum due to the weak oscillator strength of the formally symmetry-forbidden transitions, while 0-0 transitions of thymine have been detected in fluorescence excitation spectra.
Zhang, Peng; Yang, Zhenyu; Zhao, Ming; Wu, Lin; Lu, Zeqin; Cheng, Yongzhi; Gong, Rongzhou; Zheng, Yu; Duan, Jian
2013-04-01
We fabricated three-dimensional metallic helix arrays with single-, double-, and triple-helical structures. The transmission performances with the normal incident angle were measured in the microwave frequency of 12-18 GHz. For the single- and double-helical structures, giant circular dichroism with fairly wide bands is observed in the transmission spectra. However, the triple-helical structure does not exhibit circular dichroism. Based on the phenomenon of circular dichroism, the single- and double-helical structures can be used as broadband circular polarizers in the microwave region, but triple-helical ones cannot. The experiments have a good agreement with our simulation results, which were studied by the finite-difference time domain method.
Bishop, R. F.; Li, P. H. Y.; Zinke, R.; Darradi, R.; Richter, J.; Farnell, D. J. J.; Schulenburg, J.
2017-04-01
We use the coupled cluster method (CCM) to study the ground-state properties and lowest-lying triplet excited state of the spin-half XXZ antiferromagnet on the square lattice. The CCM is applied to it to high orders of approximation by using an efficient computer code that has been written by us and which has been implemented to run on massively parallelized computer platforms. We are able therefore to present precise data for the basic quantities of this model over a wide range of values for the anisotropy parameter Δ in the range - 1 ≤ Δ 1) regimes, where Δ → ∞ represents the Ising limit. We present results for the ground-state energy, the sublattice magnetization, the zero-field transverse magnetic susceptibility, the spin stiffness, and the triplet spin gap. Our results provide a useful yardstick against which other approximate methods and/or experimental studies of relevant antiferromagnetic square-lattice compounds may now compare their own results. We also focus particular attention on the behaviour of these parameters for the easy-axis system in the vicinity of the isotropic Heisenberg point (Δ = 1) , where the model undergoes a phase transition from a gapped state (for Δ > 1) to a gapless state (for Δ ≤ 1), and compare our results there with those from spin-wave theory (SWT). Interestingly, the nature of the criticality at Δ = 1 for the present model with spins of spin quantum number s =1/2 that is revealed by our CCM results seems to differ qualitatively from that predicted by SWT, which becomes exact only for its near-classical large-s counterpart.
Peng, Bo; Kowalski, Karol
2017-09-12
The representation and storage of two-electron integral tensors are vital in large-scale applications of accurate electronic structure methods. Low-rank representation and efficient storage strategy of integral tensors can significantly reduce the numerical overhead and consequently time-to-solution of these methods. In this work, by combining pivoted incomplete Cholesky decomposition (CD) with a follow-up truncated singular vector decomposition (SVD), we develop a decomposition strategy to approximately represent the two-electron integral tensor in terms of low-rank vectors. A systematic benchmark test on a series of 1-D, 2-D, and 3-D carbon-hydrogen systems demonstrates high efficiency and scalability of the compound two-step decomposition of the two-electron integral tensor in our implementation. For the size of the atomic basis set, Nb, ranging from ∼100 up to ∼2,000, the observed numerical scaling of our implementation shows [Formula: see text] versus [Formula: see text] cost of performing single CD on the two-electron integral tensor in most of the other implementations. More importantly, this decomposition strategy can significantly reduce the storage requirement of the atomic orbital (AO) two-electron integral tensor from [Formula: see text] to [Formula: see text] with moderate decomposition thresholds. The accuracy tests have been performed using ground- and excited-state formulations of coupled cluster formalism employing single and double excitations (CCSD) on several benchmark systems including the C60 molecule described by nearly 1,400 basis functions. The results show that the decomposition thresholds can be generally set to 10(-4) to 10(-3) to give acceptable compromise between efficiency and accuracy.
Relativistic theories of materials
Bressan, Aldo
1978-01-01
The theory of relativity was created in 1905 to solve a problem concerning electromagnetic fields. That solution was reached by means of profound changes in fundamental concepts and ideas that considerably affected the whole of physics. Moreover, when Einstein took gravitation into account, he was forced to develop radical changes also in our space-time concepts (1916). Relativistic works on heat, thermodynamics, and elasticity appeared as early as 1911. However, general theories having a thermodynamic basis, including heat conduction and constitutive equations, did not appear in general relativity until about 1955 for fluids and appeared only after 1960 for elastic or more general finitely deformed materials. These theories dealt with materials with memory, and in this connection some relativistic versions of the principle of material indifference were considered. Even more recently, relativistic theories incorporating finite deformations for polarizable and magnetizable materials and those in which couple s...
Relativistic Quantum Communication
Hosler, Dominic
2013-01-01
In this Ph.D. thesis, I investigate the communication abilities of non-inertial observers and the precision to which they can measure parametrized states. I introduce relativistic quantum field theory with field quantisation, and the definition and transformations of mode functions in Minkowski, Schwarzschild and Rindler spaces. I introduce information theory by discussing the nature of information, defining the entropic information measures, and highlighting the differences between classical and quantum information. I review the field of relativistic quantum information. We investigate the communication abilities of an inertial observer to a relativistic observer hovering above a Schwarzschild black hole, using the Rindler approximation. We compare both classical communication and quantum entanglement generation of the state merging protocol, for both the single and dual rail encodings. We find that while classical communication remains finite right up to the horizon, the quantum entanglement generation tend...
Relativistic quantum mechanics
Horwitz, Lawrence P
2015-01-01
This book describes a relativistic quantum theory developed by the author starting from the E.C.G. Stueckelberg approach proposed in the early 40s. In this framework a universal invariant evolution parameter (corresponding to the time originally postulated by Newton) is introduced to describe dynamical evolution. This theory is able to provide solutions for some of the fundamental problems encountered in early attempts to construct a relativistic quantum theory. A relativistically covariant construction is given for which particle spins and angular momenta can be combined through the usual rotation group Clebsch-Gordan coefficients. Solutions are defined for both the classical and quantum two body bound state and scattering problems. The recently developed quantum Lax-Phillips theory of semigroup evolution of resonant states is described. The experiment of Lindner and coworkers on interference in time is discussed showing how the property of coherence in time provides a simple understanding of the results. Th...
Handbook of relativistic quantum chemistry
Liu, Wenjian (ed.) [Peking Univ., Beijing (China). Center for Computational Science and Engineering
2017-03-01
This handbook focuses on the foundations of relativistic quantum mechanics and addresses a number of fundamental issues never covered before in a book. For instance: How can many-body theory be combined with quantum electrodynamics? How can quantum electrodynamics be interfaced with relativistic quantum chemistry? What is the most appropriate relativistic many-electron Hamiltonian? How can we achieve relativistic explicit correlation? How can we formulate relativistic properties? - just to name a few. Since relativistic quantum chemistry is an integral component of computational chemistry, this handbook also supplements the ''Handbook of Computational Chemistry''. Generally speaking, it aims to establish the 'big picture' of relativistic molecular quantum mechanics as the union of quantum electrodynamics and relativistic quantum chemistry. Accordingly, it provides an accessible introduction for readers new to the field, presents advanced methodologies for experts, and discusses possible future perspectives, helping readers understand when/how to apply/develop the methodologies.
A Relativistic Many-Body Analysis of the Electric Dipole Moment of $^{223}$Rn
Sahoo, B K; Das, B P
2014-01-01
We report the results of our {\\it ab initio} relativistic many-body calculations of the electric dipole moment (EDM) $d_A$ arising from the electron-nucleus tensor-pseudotensor (T-PT) interaction, the interaction of the nuclear Schiff moment (NSM) with the atomic electrons and the electric dipole polarizability $\\alpha_d$ for $^{223}$Rn. Our relativistic random-phase approximation (RPA) results are substantially larger than those of lower-order relativistic many-body perturbation theory (MBPT) and the results based on the relativistic coupled-cluster (RCC) method with single and double excitations (CCSD) are the most accurate to date for all the three properties that we have considered. We obtain $d_A = 4.85(6) \\times 10^{-20} C_T \\ |e| \\ cm$ from T-PT interaction, $d_A=2.89(4) \\times 10^{-17} {S/(|e|\\ fm^3)}$ from NSM interaction and $\\alpha_d=35.27(9) \\ ea_0^3$. The former two results in combination with the measured value of $^{223}$Rn EDM, when it becomes available, could yield the best limits for the T-...
Relativistic many-body analysis of the electric dipole moment of 223Rn
Sahoo, B. K.; Singh, Yashpal; Das, B. P.
2014-11-01
We report the results of our ab initio relativistic many-body calculations of the electric dipole moment (EDM) dA arising from the electron-nucleus tensor-pseudotensor (T-PT) interaction, the interaction of the nuclear Schiff moment (NSM) with the atomic electrons and the electric dipole polarizability αd for 223Rn . Our relativistic random-phase approximation results are substantially larger than those of lower-order relativistic many-body perturbation theory and the results based on the relativistic coupled-cluster method with single and double excitations are highly accurate for all three properties that we have considered. We obtain dA=4.85 (6 ) ×10-20 CT|e | cm from T-PT interaction, dA=2.89 (4 ) ×10-17S /(|e |fm3) from NSM interaction, and αd=35.27 (9 ) e a03 . The former two results in combination with the measured value of 223Rn EDM, when it becomes available, could yield the best limits for the T-PT coupling constant, EDMs, and chromo-EDMs of quarks and θQCD parameter, and would thereby shed light on leptoquark and supersymmetric models that predict C P violation.
Relativistic electronic dressing
Attaourti, Y
2002-01-01
We study the effects of the relativistic electronic dressing in laser-assisted electron-hydrogen atom elastic collisions. We begin by considering the case when no radiation is present. This is necessary in order to check the consistency of our calculations and we then carry out the calculations using the relativistic Dirac-Volkov states. It turns out that a simple formal analogy links the analytical expressions of the differential cross section without laser and the differential cross section in presence of a laser field.
Fabian, A C; Parker, M L
2014-01-01
Broad emission lines, particularly broad iron-K lines, are now commonly seen in the X-ray spectra of luminous AGN and Galactic black hole binaries. Sensitive NuSTAR spectra over the energy range of 3-78 keV and high frequency reverberation spectra now confirm that these are relativistic disc lines produced by coronal irradiation of the innermost accretion flow around rapidly spinning black holes. General relativistic effects are essential in explaining the observations. Recent results are briefly reviewed here.
Relativistic Rotating Vector Model
Lyutikov, Maxim
2016-01-01
The direction of polarization produced by a moving source rotates with the respect to the rest frame. We show that this effect, induced by pulsar rotation, leads to an important correction to polarization swings within the framework of rotating vector model (RVM); this effect has been missed by previous works. We construct relativistic RVM taking into account finite heights of the emission region that lead to aberration, time-of-travel effects and relativistic rotation of polarization. Polarizations swings at different frequencies can be used, within the assumption of the radius-to-frequency mapping, to infer emission radii and geometry of pulsars.
The special relativistic shock tube
Thompson, Kevin W.
1986-01-01
The shock-tube problem has served as a popular test for numerical hydrodynamics codes. The development of relativistic hydrodynamics codes has created a need for a similar test problem in relativistic hydrodynamics. The analytical solution to the special relativistic shock-tube problem is presented here. The relativistic shock-jump conditions and rarefaction solution which make up the shock tube are derived. The Newtonian limit of the calculations is given throughout.
Bruce, Adam L
2015-01-01
We show the traditional rocket problem, where the ejecta velocity is assumed constant, can be reduced to an integral quadrature of which the completely non-relativistic equation of Tsiolkovsky, as well as the fully relativistic equation derived by Ackeret, are limiting cases. By expanding this quadrature in series, it is shown explicitly how relativistic corrections to the mass ratio equation as the rocket transitions from the Newtonian to the relativistic regime can be represented as products of exponential functions of the rocket velocity, ejecta velocity, and the speed of light. We find that even low order correction products approximate the traditional relativistic equation to a high accuracy in flight regimes up to $0.5c$ while retaining a clear distinction between the non-relativistic base-case and relativistic corrections. We furthermore use the results developed to consider the case where the rocket is not moving relativistically but the ejecta stream is, and where the ejecta stream is massless.
Relativistic cosmology; Cosmologia Relativista
Bastero-Gil, M.
2015-07-01
Relativistic cosmology is nothing but the study of the evolution of our universe expanding from the General Theory of Relativity, which describes the gravitational interaction at any scale and given its character far-reaching is the force that dominate the evolution of the universe. (Author)
Relativistic impulse dynamics.
Swanson, Stanley M
2011-08-01
Classical electrodynamics has some annoying rough edges. The self-energy of charges is infinite without a cutoff. The calculation of relativistic trajectories is difficult because of retardation and an average radiation reaction term. By reconceptuallizing electrodynamics in terms of exchanges of impulses rather than describing it by forces and potentials, we eliminate these problems. A fully relativistic theory using photonlike null impulses is developed. Numerical calculations for a two-body, one-impulse-in-transit model are discussed. A simple relationship between center-of-mass scattering angle and angular momentum was found. It reproduces the Rutherford cross section at low velocities and agrees with the leading term of relativistic distinguishable-particle quantum cross sections (Møller, Mott) when the distance of closest approach is larger than the Compton wavelength of the particle. Magnetism emerges as a consequence of viewing retarded and advanced interactions from the vantage point of an instantaneous radius vector. Radiation reaction becomes the local conservation of energy-momentum between the radiating particle and the emitted impulse. A net action is defined that could be used in developing quantum dynamics without potentials. A reinterpretation of Newton's laws extends them to relativistic motion.
Antippa, Adel F.
2009-01-01
We solve the problem of the relativistic rocket by making use of the relation between Lorentzian and Galilean velocities, as well as the laws of superposition of successive collinear Lorentz boosts in the limit of infinitesimal boosts. The solution is conceptually simple, and technically straightforward, and provides an example of a powerful…
Relativistic length agony continued
Redžić D.V.
2014-01-01
Full Text Available We made an attempt to remedy recent confusing treatments of some basic relativistic concepts and results. Following the argument presented in an earlier paper (Redžić 2008b, we discussed the misconceptions that are recurrent points in the literature devoted to teaching relativity such as: there is no change in the object in Special Relativity, illusory character of relativistic length contraction, stresses and strains induced by Lorentz contraction, and related issues. We gave several examples of the traps of everyday language that lurk in Special Relativity. To remove a possible conceptual and terminological muddle, we made a distinction between the relativistic length reduction and relativistic FitzGerald-Lorentz contraction, corresponding to a passive and an active aspect of length contraction, respectively; we pointed out that both aspects have fundamental dynamical contents. As an illustration of our considerations, we discussed briefly the Dewan-Beran-Bell spaceship paradox and the ‘pole in a barn’ paradox. [Projekat Ministarstva nauke Republike Srbije, br. 171028
Kim, Jemin; Wilson, Margaret A; Singhal, Kunal; Gamblin, Sarah; Suh, Cha-Young; Kwon, Young-Hoo
2014-09-01
The purpose of this study was to investigate the vertical angular momentum generation strategies used by skilled ballet dancers in pirouette en dehors. Select kinematic parameters of the pirouette preparation (stance depth, vertical center-of-mass motion range, initial shoulder line position, shoulder line angular displacement, and maximum trunk twist angle) along with vertical angular momentum parameters during the turn (maximum momentums of the whole body and body parts, and duration and rate of generation) were obtained from nine skilled collegiate ballet dancers through a three-dimensional motion analysis and compared among three turn conditions (single, double, and triple). A one-way ('turn') multivariate analysis of variance of the kinematic parameters and angular momentum parameters of the whole body and a two-way analysis of variance ('turn' × 'body') of the maximum angular momentums of the body parts were conducted. Significant 'turn' effects were observed in the kinematic/angular momentum parameters (both the preparation and the turn) (p < 0.05). As the number of turns increased, skilled dancers generated larger vertical angular momentums by predominantly increasing the rate of momentum generation using rotation of the upper trunk and arms. The trail (closing) arm showed the largest contribution to whole-body angular momentum followed by the lead arm.
Relativistic Hydrodynamics with Wavelets
DeBuhr, Jackson; Anderson, Matthew; Neilsen, David; Hirschmann, Eric W
2015-01-01
Methods to solve the relativistic hydrodynamic equations are a key computational kernel in a large number of astrophysics simulations and are crucial to understanding the electromagnetic signals that originate from the merger of astrophysical compact objects. Because of the many physical length scales present when simulating such mergers, these methods must be highly adaptive and capable of automatically resolving numerous localized features and instabilities that emerge throughout the computational domain across many temporal scales. While this has been historically accomplished with adaptive mesh refinement (AMR) based methods, alternatives based on wavelet bases and the wavelet transformation have recently achieved significant success in adaptive representation for advanced engineering applications. This work presents a new method for the integration of the relativistic hydrodynamic equations using iterated interpolating wavelets and introduces a highly adaptive implementation for multidimensional simulati...
Relativistic heavy ion reactions
Brink, D.M.
1989-08-01
The theory of quantum chromodynamics predicts that if nuclear matter is heated to a sufficiently high temperature then quarks might become deconfined and a quark-gluon plasma could be produced. One of the aims of relativistic heavy ion experiments is to search for this new state of matter. These lectures survey some of the new experimental results and give an introduction to the theories used to interpret them. 48 refs., 4 tabs., 11 figs.
Relativistic spherical plasma waves
Bulanov, S S; Schroeder, C B; Zhidkov, A G; Esarey, E; Leemans, W P
2011-01-01
Tightly focused laser pulses as they diverge or converge in underdense plasma can generate wake waves, having local structures that are spherical waves. Here we report on theoretical study of relativistic spherical wake waves and their properties, including wave breaking. These waves may be suitable as particle injectors or as flying mirrors that both reflect and focus radiation, enabling unique X-ray sources and nonlinear QED phenomena.
Relativistic Quantum Noninvasive Measurements
Bednorz, Adam
2014-01-01
Quantum weak, noninvasive measurements are defined in the framework of relativity. Invariance with respect to reference frame transformations of the results in different models is discussed. Surprisingly, the bare results of noninvasive measurements are invariant for certain class of models, but not the detection error. Consequently, any stationary quantum realism based on noninvasive measurements will break, at least spontaneously, relativistic invariance and correspondence principle at zero temperature.
Relativistic cosmological hydrodynamics
Hwang, J
1997-01-01
We investigate the relativistic cosmological hydrodynamic perturbations. We present the general large scale solutions of the perturbation variables valid for the general sign of three space curvature, the cosmological constant, and generally evolving background equation of state. The large scale evolution is characterized by a conserved gauge invariant quantity which is the same as a perturbed potential (or three-space curvature) in the comoving gauge.
Relativistic gravity gradiometry
Bini, Donato; Mashhoon, Bahram
2016-12-01
In general relativity, relativistic gravity gradiometry involves the measurement of the relativistic tidal matrix, which is theoretically obtained from the projection of the Riemann curvature tensor onto the orthonormal tetrad frame of an observer. The observer's 4-velocity vector defines its local temporal axis and its local spatial frame is defined by a set of three orthonormal nonrotating gyro directions. The general tidal matrix for the timelike geodesics of Kerr spacetime has been calculated by Marck [Proc. R. Soc. A 385, 431 (1983)]. We are interested in the measured components of the curvature tensor along the inclined "circular" geodesic orbit of a test mass about a slowly rotating astronomical object of mass M and angular momentum J . Therefore, we specialize Marck's results to such a "circular" orbit that is tilted with respect to the equatorial plane of the Kerr source. To linear order in J , we recover the gravitomagnetic beating phenomenon [B. Mashhoon and D. S. Theiss, Phys. Rev. Lett. 49, 1542 (1982)], where the beat frequency is the frequency of geodetic precession. The beat effect shows up as a special long-period gravitomagnetic part of the relativistic tidal matrix; moreover, the effect's short-term manifestations are contained in certain post-Newtonian secular terms. The physical interpretation of this effect is briefly discussed.
Gravitationally confined relativistic neutrinos
Vayenas, C. G.; Fokas, A. S.; Grigoriou, D.
2017-09-01
Combining special relativity, the equivalence principle, and Newton’s universal gravitational law with gravitational rather than rest masses, one finds that gravitational interactions between relativistic neutrinos with kinetic energies above 50 MeV are very strong and can lead to the formation of gravitationally confined composite structures with the mass and other properties of hadrons. One may model such structures by considering three neutrinos moving symmetrically on a circular orbit under the influence of their gravitational attraction, and by assuming quantization of their angular momentum, as in the Bohr model of the H atom. The model contains no adjustable parameters and its solution, using a neutrino rest mass of 0.05 eV/c2, leads to composite state radii close to 1 fm and composite state masses close to 1 GeV/c2. Similar models of relativistic rotating electron - neutrino pairs give a mass of 81 GeV/c2, close to that of W bosons. This novel mechanism of generating mass suggests that the Higgs mass generation mechanism can be modeled as a latent gravitational field which gets activated by relativistic neutrinos.
Relativistic Radiation Mediated Shocks
Budnik, Ran; Sagiv, Amir; Waxman, Eli
2010-01-01
The structure of relativistic radiation mediated shocks (RRMS) propagating into a cold electron-proton plasma is calculated and analyzed. A qualitative discussion of the physics of relativistic and non relativistic shocks, including order of magnitude estimates for the relevant temperature and length scales, is presented. Detailed numerical solutions are derived for shock Lorentz factors $\\Gamma_u$ in the range $6\\le\\Gamma_u\\le30$, using a novel iteration technique solving the hydrodynamics and radiation transport equations (the protons, electrons and positrons are argued to be coupled by collective plasma processes and are treated as a fluid). The shock transition (deceleration) region, where the Lorentz factor $ \\Gamma $ drops from $ \\Gamma_u $ to $ \\sim 1 $, is characterized by high plasma temperatures $ T\\sim \\Gamma m_ec^2 $ and highly anisotropic radiation, with characteristic shock-frame energy of upstream and downstream going photons of a few~$\\times\\, m_ec^2$ and $\\sim \\Gamma^2 m_ec^2$, respectively.P...
Parker, Edward
2017-08-01
A nonrelativistic particle released from rest at the edge of a ball of uniform charge density or mass density oscillates with simple harmonic motion. We consider the relativistic generalizations of these situations where the particle can attain speeds arbitrarily close to the speed of light; generalizing the electrostatic and gravitational cases requires special and general relativity, respectively. We find exact closed-form relations between the position, proper time, and coordinate time in both cases, and find that they are no longer harmonic, with oscillation periods that depend on the amplitude. In the highly relativistic limit of both cases, the particle spends almost all of its proper time near the turning points, but almost all of the coordinate time moving through the bulk of the ball. Buchdahl's theorem imposes nontrivial constraints on the general-relativistic case, as a ball of given density can only attain a finite maximum radius before collapsing into a black hole. This article is intended to be pedagogical, and should be accessible to those who have taken an undergraduate course in general relativity.
Point form relativistic quantum mechanics and relativistic SU(6)
Klink, W. H.
1993-01-01
The point form is used as a framework for formulating a relativistic quantum mechanics, with the mass operator carrying the interactions of underlying constituents. A symplectic Lie algebra of mass operators is introduced from which a relativistic harmonic oscillator mass operator is formed. Mass splittings within the degenerate harmonic oscillator levels arise from relativistically invariant spin-spin, spin-orbit, and tensor mass operators. Internal flavor (and color) symmetries are introduced which make it possible to formulate a relativistic SU(6) model of baryons (and mesons). Careful attention is paid to the permutation symmetry properties of the hadronic wave functions, which are written as polynomials in Bargmann spaces.
Relativistic magnetohydrodynamics in one dimension.
Lyutikov, Maxim; Hadden, Samuel
2012-02-01
We derive a number of solutions for one-dimensional dynamics of relativistic magnetized plasma that can be used as benchmark estimates in relativistic hydrodynamic and magnetohydrodynamic numerical codes. First, we analyze the properties of simple waves of fast modes propagating orthogonally to the magnetic field in relativistically hot plasma. The magnetic and kinetic pressures obey different equations of state, so that the system behaves as a mixture of gases with different polytropic indices. We find the self-similar solutions for the expansion of hot strongly magnetized plasma into vacuum. Second, we derive linear hodograph and Darboux equations for the relativistic Khalatnikov potential, which describe arbitrary one-dimensional isentropic relativistic motion of cold magnetized plasma and find their general and particular solutions. The obtained hodograph and Darboux equations are very powerful: A system of highly nonlinear, relativistic, time-dependent equations describing arbitrary (not necessarily self-similar) dynamics of highly magnetized plasma reduces to a single linear differential equation.
Contribution of relativistic quantum chemistry to electron’s electric dipole moment for CP violation
Abe, M., E-mail: minoria@tmu.ac.jp; Gopakumar, G., E-mail: gopakumargeetha@gmail.com; Hada, M., E-mail: hada@tmu.ac.jp [Tokyo Metropolitan University, 1-1, Minami-Osawa, Hachioji-city, Tokyo 192-0397 (Japan); JST, CREST, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012 (Japan); Das, B. P., E-mail: das@iiap.ernet.in [Indian Institute of Astrophysics, Bangalore 560 034 (India); Tatewaki, H., E-mail: htatewak@nsc.nagoya-cu.ac.jp [Graduate School of Natural Sciences, Nagoya City University, Nagoya, Aichi 467-8501 (Japan); Mukherjee, D., E-mail: pcdm@iacs.res.in [Raman Center of Atomic, Molecular and Optical Sciences, IACS, Kolkata 700 032 (India)
2015-12-31
The search for the electric dipole moment of the electron (eEDM) is important because it is a probe of Charge Conjugation-Parity (CP) violation. It can also shed light on new physics beyond the standard model. It is not possible to measure the eEDM directly. However, the interaction energy involving the effective electric field (E{sub eff}) acting on an electron in a molecule and the eEDM can be measured. This quantity can be combined with E{sub eff}, which is calculated by relativistic molecular orbital theory to determine eEDM. Previous calculations of E{sub eff} were not sufficiently accurate in the treatment of relativistic or electron correlation effects. We therefore developed a new method to calculate E{sub eff} based on a four-component relativistic coupled-cluster theory. We demonstrated our method for YbF molecule, one of the promising candidates for the eEDM search. Using very large basis set and without freezing any core orbitals, we obtain a value of 23.1 GV/cm for E{sub eff} in YbF with an estimated error of less than 10%. The error is assessed by comparison of our calculations and experiments for two properties relevant for E{sub eff}, permanent dipole moment and hyperfine coupling constant. Our method paves the way to calculate properties of various kinds of molecules which can be described by a single-reference wave function.
Relativistic all-order calculations of Th, Th$^{+}$ and Th$^{2+}$ atomic properties
Safronova, M S; Clark, Charles W
2014-01-01
Excitation energies, term designations, and $g$-factors of Th, Th$^{+}$ and Th$^{2+}$ are determined using a relativistic hybrid configuration interaction (CI) + all-order approach that combines configuration interaction and linearized coupled-cluster methods. The results are compared with other theory and experiment where available. We find some "vanishing" $g$-factors, similar to those known in lanthanide spectra. Reduced matrix elements, oscillator strengths, transition rates, and lifetimes are determined for Th$^{2+}$. To estimate the uncertainties of our results, we compared our values with the available experimental lifetimes for higher $5f7p\\ ^3G_{4}$, $7s7p\\ ^3P_{0}$, $7s7p\\ ^3P_{1}$, and $6d7p\\ ^3F_{4}$ levels of Th$^{2+}$. These calculations provide a benchmark test of the CI+all-order method for heavy systems with several valence electrons and yield recommended values for transition rates and lifetimes of Th$^{2+}$.
Mössbauer spectroscopy for heavy elements: a relativistic benchmark study of mercury
Knecht, Stefan; Fux, Samuel; van Meer, Robert
2011-01-01
shift. The performance of a large selection of density functionals for the calculation of contact densities has been assessed by comparing with finite-field 4-component relativistic Coupled-Cluster with Single and Double and Perturbative Triple excitations [CCSD(T)] calculations. For the absolute...... with respect to absolute densities. Contrary to previous studies of the 57Fe isomer shift [F. Neese, Inorg. Chim. Acta 332 (2002) 181], for mercury DFT is not able to reproduce the trends in the isomer shift provided by reference data, in our case CCSD(T) calculations, notably the non-monotonous decrease...... eective charge of the mercury atom, which explains the non-monotonous behavior of the contact density along the series. The same analysis shows increasing covalent contributions to bonding along the series with the eective charge of the mercury atom reaching a maximum of around +2 for HgF4 at the DFT...
QED shift calculations in relativistic many-electron atoms and ions
Tupitsyn, I I; Safronova, M S; Shabaev, V M; Dzuba, V A
2016-01-01
We incorporated quantum electrodynamics (QED) corrections into the broadly-applicable high-precision relativistic method that combines configuration interaction (CI) and linearized coupled-cluster approaches. With the addition of the QED, this CI+all-order method allows one to accurately predict properties of heavy ions of particular interest to the design of precision atomic clocks and tests of fundamental physics. To evaluate the accuracy of the QED contributions and test various QED models, we incorporated four different one-electron QED potentials. We demonstrated that all of them give consistent and reliable results. For the strongly bound electrons (i.e. inner electrons of heavy atoms, or valence electrons in highly-charged ions), the nonlocal potentials are more accurate, than the local one. Results are presented for cases of particular experimental interest.
Recurrence relation for relativistic atomic matrix elements
Martínez y Romero, R P; Salas-Brito, A L
2000-01-01
Recurrence formulae for arbitrary hydrogenic radial matrix elements are obtained in the Dirac form of relativistic quantum mechanics. Our approach is inspired on the relativistic extension of the second hypervirial method that has been succesfully employed to deduce an analogous relationship in non relativistic quantum mechanics. We obtain first the relativistic extension of the second hypervirial and then the relativistic recurrence relation. Furthermore, we use such relation to deduce relativistic versions of the Pasternack-Sternheimer rule and of the virial theorem.
Relativistic twins or sextuplets?
Sheldon, E S
2003-01-01
A recent study of the relativistic twin 'paradox' by Soni in this journal affirmed that 'A simple solution of the twin paradox also shows anomalous behaviour of rigidly connected distant clocks' but entailed a pedagogic hurdle which the present treatment aims to surmount. Two scenarios are presented: the first 'flight-plan' is akin to that depicted by Soni, with constant-velocity segments, while the second portrays an alternative mission undertaken with sustained acceleration and deceleration, illustrated quantitatively for a two-way spacecraft flight from Earth to Polaris (465.9 light years distant) and back.
Numerical Relativistic Quantum Optics
2013-11-08
µm and a = 1. The condition for an atomic spectrum to be non-relativistic is Z α−1 ≈ 137, as follows from elementary Dirac theory. One concludes that...peculiar result that B0 = 1 TG is a weak field. At present, such fields are observed only in connection with astrophysical phenomena [14]. The highest...pulsars. The Astrophysical Journal, 541:367–373, Sep 2000. [15] M. Tatarakis, I. Watts, F.N. Beg, E.L. Clark, A.E. Dangor, A. Gopal, M.G. Haines, P.A
Relativistic quantum information
Mann, R. B.; Ralph, T. C.
2012-11-01
Over the past few years, a new field of high research intensity has emerged that blends together concepts from gravitational physics and quantum computing. Known as relativistic quantum information, or RQI, the field aims to understand the relationship between special and general relativity and quantum information. Since the original discoveries of Hawking radiation and the Unruh effect, it has been known that incorporating the concepts of quantum theory into relativistic settings can produce new and surprising effects. However it is only in recent years that it has become appreciated that the basic concepts involved in quantum information science undergo significant revision in relativistic settings, and that new phenomena arise when quantum entanglement is combined with relativity. A number of examples illustrate that point. Quantum teleportation fidelity is affected between observers in uniform relative acceleration. Entanglement is an observer-dependent property that is degraded from the perspective of accelerated observers moving in flat spacetime. Entanglement can also be extracted from the vacuum of relativistic quantum field theories, and used to distinguish peculiar motion from cosmological expansion. The new quantum information-theoretic framework of quantum channels in terms of completely positive maps and operator algebras now provides powerful tools for studying matters of causality and information flow in quantum field theory in curved spacetimes. This focus issue provides a sample of the state of the art in research in RQI. Some of the articles in this issue review the subject while others provide interesting new results that will stimulate further research. What makes the subject all the more exciting is that it is beginning to enter the stage at which actual experiments can be contemplated, and some of the articles appearing in this issue discuss some of these exciting new developments. The subject of RQI pulls together concepts and ideas from
Corinaldesi, Ernesto
1963-01-01
Geared toward advanced undergraduate and graduate students of physics, this text provides readers with a background in relativistic wave mechanics and prepares them for the study of field theory. The treatment originated as a series of lectures from a course on advanced quantum mechanics that has been further amplified by student contributions.An introductory section related to particles and wave functions precedes the three-part treatment. An examination of particles of spin zero follows, addressing wave equation, Lagrangian formalism, physical quantities as mean values, translation and rotat
Rössler, O E; Matsuno, K
1998-04-01
The two mindsets of absolutism and relativism are juxtaposed, and the relational or relativist stance is vindicated. The only 'absolute' entity which undeniably exists, consciousness has the reality of a dream. The escape hatch from this prison is relational, as Descartes and Levinas found out: Unfalsified relational consistency implies exteriority. Exteriority implies infinite power which in turn makes compassion inevitable. Aside from ethics as a royal way to enlightenment, a new technology called 'deep technology' may be accessible. It changes the whole world in a demonstrable fashion by manipulation of the micro frame--that is, the observer-world interface.
Korona, Tatiana; Jeziorski, Bogumil
2006-11-14
One-electron density matrices resulting from the explicitly connected commutator expansion of the expectation value were implemented at the singles and doubles coupled cluster (CCSD) level. In the proposed approach the one-electron density matrix is obtained at a little extra cost in comparison to the calculation of the CCSD correlation energy. Therefore, in terms of the computational time the new method is significantly less demanding than the conventional linear-response CCSD theory which requires additionally an expensive calculation of the left-hand solution of the CCSD equations. The quality of the new density matrices was investigated by computing a set of one-electron properties for a series of molecules of varying sizes and comparing the results with data obtained using the full configuration interaction method or higher level coupled cluster theory. It has been found that the results obtained using the new approach are of the same quality as those predicted by the linear-response CCSD method. The novel one-electron density matrices have also been applied to study the energy of the electrostatic interaction for a number of van der Waals complexes, including the benzene and azulene dimers.
Peng, Degao; van Aggelen, Helen; Steinmann, Stephan; Yang, Yang; Yang, Weitao; Duke University Team
2014-03-01
The particle-particle random-phase approximation (pp-RPA) recently attracts extensive interests in quantum chemistry recently. Pp-RPA is a versatile model to calculate ground-state correlation energies, and double ionization potential/double electron affinity. We inspect particle-particle random-phase approximation in different perspectives to further understand its theoretical fundamentals. Viewed as summation of all ladder diagrams, the pp-RPA correlation energy is proved to be analytically equivalent to the ladder coupled-cluster doubles (ladder-CCD) theory. With this equivalence, we can make use of various well-established coupled-cluster techniques to study pp-RPA. Furthermore, we establish linear-response time-dependent density-functional theory with pairing fields (TDDFT-PF), where pp-RPA can be interpreted as the mean-field approximation to a general theory. TDDFT-PF is closely related to the density-functional theory of superconductors, but is applied to normal systems to capture exact N plus/minus 2 excitations. In the linear-response regime, both the adiabatic and non-adiabatic TDDFT-PF equations are established. This sets the fundamentals for further density-functional developments aiming for pp-RPA. These theoretical perspectives will be very helpful for future study.
Exotic Non-relativistic String
Casalbuoni, Roberto; Longhi, Giorgio
2007-01-01
We construct a classical non-relativistic string model in 3+1 dimensions. The model contains a spurion tensor field that is responsible for the non-commutative structure of the model. Under double dimensional reduction the model reduces to the exotic non-relativistic particle in 2+1 dimensions.
'Antigravity' Propulsion and Relativistic Hyperdrive
Felber, F S
2006-01-01
Exact payload trajectories in the strong gravitational fields of compact masses moving with constant relativistic velocities are calculated. The strong field of a suitable driver mass at relativistic speeds can quickly propel a heavy payload from rest to a speed significantly faster than the driver, a condition called hyperdrive. Hyperdrive thresholds and maxima are calculated as functions of driver mass and velocity.
A Simple Relativistic Bohr Atom
Terzis, Andreas F.
2008-01-01
A simple concise relativistic modification of the standard Bohr model for hydrogen-like atoms with circular orbits is presented. As the derivation requires basic knowledge of classical and relativistic mechanics, it can be taught in standard courses in modern physics and introductory quantum mechanics. In addition, it can be shown in a class that…
A Simple Relativistic Bohr Atom
Terzis, Andreas F.
2008-01-01
A simple concise relativistic modification of the standard Bohr model for hydrogen-like atoms with circular orbits is presented. As the derivation requires basic knowledge of classical and relativistic mechanics, it can be taught in standard courses in modern physics and introductory quantum mechanics. In addition, it can be shown in a class that…
Komissarov, S S; Lyutikov, M
2015-01-01
In this paper we describe a simple numerical approach which allows to study the structure of steady-state axisymmetric relativistic jets using one-dimensional time-dependent simulations. It is based on the fact that for narrow jets with v~c the steady-state equations of relativistic magnetohydrodynamics can be accurately approximated by the one-dimensional time-dependent equations after the substitution z=ct. Since only the time-dependent codes are now publicly available this is a valuable and efficient alternative to the development of a high-specialized code for the time-independent equations. The approach is also much cheaper and more robust compared to the relaxation method. We tested this technique against numerical and analytical solutions found in literature as well as solutions we obtained using the relaxation method and found it sufficiently accurate. In the process, we discovered the reason for the failure of the self-similar analytical model of the jet reconfinement in relatively flat atmospheres a...
Robust relativistic bit commitment
Chakraborty, Kaushik; Chailloux, André; Leverrier, Anthony
2016-12-01
Relativistic cryptography exploits the fact that no information can travel faster than the speed of light in order to obtain security guarantees that cannot be achieved from the laws of quantum mechanics alone. Recently, Lunghi et al. [Phys. Rev. Lett. 115, 030502 (2015), 10.1103/PhysRevLett.115.030502] presented a bit-commitment scheme where each party uses two agents that exchange classical information in a synchronized fashion, and that is both hiding and binding. A caveat is that the commitment time is intrinsically limited by the spatial configuration of the players, and increasing this time requires the agents to exchange messages during the whole duration of the protocol. While such a solution remains computationally attractive, its practicality is severely limited in realistic settings since all communication must remain perfectly synchronized at all times. In this work, we introduce a robust protocol for relativistic bit commitment that tolerates failures of the classical communication network. This is done by adding a third agent to both parties. Our scheme provides a quadratic improvement in terms of expected sustain time compared with the original protocol, while retaining the same level of security.
A relativistic trolley paradox
Matvejev, Vadim N.; Matvejev, Oleg V.; Grøn, Ø.
2016-06-01
We present an apparent paradox within the special theory of relativity, involving a trolley with relativistic velocity and its rolling wheels. Two solutions are given, both making clear the physical reality of the Lorentz contraction, and that the distance on the rails between each time a specific point on the rim touches the rail is not equal to 2 π R , where R is the radius of the wheel, but 2 π R / √{ 1 - R 2 Ω 2 / c 2 } , where Ω is the angular velocity of the wheels. In one solution, the wheel radius is constant as the velocity of the trolley increases, and in the other the wheels contract in the radial direction. We also explain two surprising facts. First that the shape of a rolling wheel is elliptical in spite of the fact that the upper part of the wheel moves faster than the lower part, and thus is more Lorentz contracted, and second that a Lorentz contracted wheel with relativistic velocity rolls out a larger distance between two successive touches of a point of the wheel on the rails than the length of a circle with the same radius as the wheels.
Fractional Dynamics of Relativistic Particle
Tarasov, Vasily E
2011-01-01
Fractional dynamics of relativistic particle is discussed. Derivatives of fractional orders with respect to proper time describe long-term memory effects that correspond to intrinsic dissipative processes. Relativistic particle subjected to a non-potential four-force is considered as a nonholonomic system. The nonholonomic constraint in four-dimensional space-time represents the relativistic invariance by the equation for four-velocity u_{\\mu} u^{\\mu}+c^2=0, where c is a speed of light in vacuum. In the general case, the fractional dynamics of relativistic particle is described as non-Hamiltonian and dissipative. Conditions for fractional relativistic particle to be a Hamiltonian system are considered.
Magnetic Dissipation in Relativistic Jets
Yosuke Mizuno
2016-10-01
Full Text Available The most promising mechanisms for producing and accelerating relativistic jets, and maintaining collimated structure of relativistic jets involve magnetohydrodynamical (MHD processes. We have investigated the magnetic dissipation mechanism in relativistic jets via relativistic MHD simulations. We found that the relativistic jets involving a helical magnetic field are unstable for the current-driven kink instability, which leads to helically distorted structure in relativistic jets. We identified the regions of high current density in filamentary current sheets, indicative of magnetic reconnection, which are associated to the kink unstable regions and correlated to the converted regions of magnetic to kinetic energies of the jets. We also found that an over-pressured relativistic jet leads to the generation of a series of stationary recollimation shocks and rarefaction structures by the nonlinear interaction of shocks and rarefaction waves. The differences in the recollimation shock structure due to the difference of the magnetic field topologies and strengths may be observable through mm-VLBI observations and space-VLBI mission.
Relativistic Fractal Cosmologies
Ribeiro, Marcelo B
2009-01-01
This article reviews an approach for constructing a simple relativistic fractal cosmology whose main aim is to model the observed inhomogeneities of the distribution of galaxies by means of the Lemaitre-Tolman solution of Einstein's field equations for spherically symmetric dust in comoving coordinates. This model is based on earlier works developed by L. Pietronero and J.R. Wertz on Newtonian cosmology, whose main points are discussed. Observational relations in this spacetime are presented, together with a strategy for finding numerical solutions which approximate an averaged and smoothed out single fractal structure in the past light cone. Such fractal solutions are shown, with one of them being in agreement with some basic observational constraints, including the decay of the average density with the distance as a power law (the de Vaucouleurs' density power law) and the fractal dimension in the range 1 <= D <= 2. The spatially homogeneous Friedmann model is discussed as a special case of the Lemait...
Relativistic Gravothermal Instabilities
Roupas, Zacharias
2014-01-01
The thermodynamic instabilities of the self-gravitating, classical ideal gas are studied in the case of static, spherically symmetric configurations in General Relativity taking into account the Tolman-Ehrenfest effect. One type of instabilities is found at low energies, where thermal energy becomes too weak to halt gravity and another at high energies, where gravitational attraction of thermal pressure overcomes its stabilizing effect. These turning points of stability are found to depend on the total rest mass $\\mathcal{M}$ over the radius $R$. The low energy instability is the relativistic generalization of Antonov instability, which is recovered in the limit $G\\mathcal{M} \\ll R c^2$ and low temperatures, while in the same limit and high temperatures, the high energy instability recovers the instability of the radiation equation of state. In the temperature versus energy diagram of series of equilibria, the two types of gravothermal instabilities make themselves evident as a double spiral! The two energy l...
Lock, Maximilian P E
2016-01-01
The conflict between quantum theory and the theory of relativity is exemplified in their treatment of time. We examine the ways in which their conceptions differ, and describe a semiclassical clock model combining elements of both theories. The results obtained with this clock model in flat spacetime are reviewed, and the problem of generalizing the model to curved spacetime is discussed, before briefly describing an experimental setup which could be used to test of the model. Taking an operationalist view, where time is that which is measured by a clock, we discuss the conclusions that can be drawn from these results, and what clues they contain for a full quantum relativistic theory of time.
Galilean relativistic fluid mechanics
Ván, Péter
2015-01-01
Single component Galilean-relativistic (nonrelativistic) fluids are treated independently of reference frames. The basic fields are given, their balances, thermodynamic relations and the entropy production is calculated. The usual relative basic fields, the mass, momentum and energy densities, the diffusion current density, the pressure tensor and the heat flux are the time- and spacelike components of the third order mass-momentum-energy density tensor according to a velocity field. The transformation rules of the basic fields are derived and prove that the non-equilibrium thermodynamic background theory, that is the Gibbs relation, extensivity condition and the entropy production is absolute, that is independent of the reference frame and also of the fluid velocity. --- Az egykomponensu Galilei-relativisztikus (azaz nemrelativisztikus) disszipativ folyadekokat vonatkoztatasi rendszertol fuggetlenul targyaljuk. Megadjuk az alapmennyisegeket, ezek merlegeit, a termodinamikai osszefuggeseket es kiszamoljuk az ...
Relativistic Runaway Electrons
Breizman, Boris
2014-10-01
This talk covers recent developments in the theory of runaway electrons in a tokamak with an emphasis on highly relativistic electrons produced via the avalanche mechanism. The rapidly growing population of runaway electrons can quickly replace a large part of the initial current carried by the bulk plasma electrons. The magnetic energy associated with this current is typically much greater than the particle kinetic energy. The current of a highly relativistic runaway beam is insensitive to the particle energy, which separates the description of the runaway current evolution from the description of the runaway energy spectrum. A strongly anisotropic distribution of fast electrons is generally prone to high-frequency kinetic instabilities that may cause beneficial enhancement of runaway energy losses. The relevant instabilities are in the frequency range of whistler waves and electron plasma waves. The instability thresholds reported in earlier work have been revised considerably to reflect strong dependence of collisional damping on the wave frequency and the role of plasma non-uniformity, including radial trapping of the excited waves in the plasma. The talk also includes a discussion of enhanced scattering of the runaways as well as the combined effect of enhanced scattering and synchrotron radiation. A noteworthy feature of the avalanche-produced runaway current is a self-sustained regime of marginal criticality: the inductive electric field has to be close to its critical value (representing avalanche threshold) at every location where the runaway current density is finite, and the current density should vanish at any point where the electric field drops below its critical value. This nonlinear Ohm's law enables complete description of the evolving current profile. Work supported by the U.S. Department of Energy Contract No. DEFG02-04ER54742 and by ITER contract ITER-CT-12-4300000273. The views and opinions expressed herein do not necessarily reflect those of
Ruud, Kenneth; Demissie, Taye B.; Jaszuński, Michał
2014-05-01
We present an analysis of the spin-rotation and absolute shielding constants of XF6 molecules (X = S, Se, Te, Mo, W) based on ab initio coupled cluster and four-component relativistic density-functional theory (DFT) calculations. The results show that the relativistic contributions to the spin-rotation and shielding constants are large both for the heavy elements as well as for the fluorine nuclei. In most cases, incorporating the computed relativistic corrections significantly improves the agreement between our results and the well-established experimental values for the isotropic spin-rotation constants and their anisotropic components. This suggests that also for the other molecules, for which accurate and reliable experimental data are not available, reliable values of spin-rotation and absolute shielding constants were determined combining ab initio and relativistic DFT calculations. For the heavy nuclei, the breakdown of the relationship between the spin-rotation constant and the paramagnetic contribution to the shielding constant, due to relativistic effects, causes a significant error in the total absolute shielding constants.
Ruud, Kenneth [Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø—The Arctic University of Norway, N-9037 Tromsø (Norway); Demissie, Taye B. [Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø—The Arctic University of Norway, N-9037 Tromsø (Norway); Institute of Physical Chemistry, Polish Academy of Sciences, 01-224 Warszawa, Kasprzaka 44 (Poland); Jaszuński, Michał, E-mail: michal.jaszunski@icho.edu.pl [Institute of Organic Chemistry, Polish Academy of Sciences, 01-224 Warszawa, Kasprzaka 44 (Poland)
2014-05-21
We present an analysis of the spin–rotation and absolute shielding constants of XF{sub 6} molecules (X = S, Se, Te, Mo, W) based on ab initio coupled cluster and four-component relativistic density-functional theory (DFT) calculations. The results show that the relativistic contributions to the spin–rotation and shielding constants are large both for the heavy elements as well as for the fluorine nuclei. In most cases, incorporating the computed relativistic corrections significantly improves the agreement between our results and the well-established experimental values for the isotropic spin–rotation constants and their anisotropic components. This suggests that also for the other molecules, for which accurate and reliable experimental data are not available, reliable values of spin–rotation and absolute shielding constants were determined combining ab initio and relativistic DFT calculations. For the heavy nuclei, the breakdown of the relationship between the spin–rotation constant and the paramagnetic contribution to the shielding constant, due to relativistic effects, causes a significant error in the total absolute shielding constants.
What is "Relativistic Canonical Quantization"?
Arbatsky, D. A.
2005-01-01
The purpose of this review is to give the most popular description of the scheme of quantization of relativistic fields that was named relativistic canonical quantization (RCQ). I do not give here the full exact account of this scheme. But with the help of this review any physicist, even not a specialist in the relativistic quantum theory, will be able to get a general view of the content of RCQ, of its connection with other known approaches, of its novelty and of its fruitfulness.
Hammond, Jeffrey R.; Govind, Niranjan; Kowalski, Karol; Autschbach, Jochen; Xantheas, Sotiris S.
2009-12-07
The static dipole polarizabilities of water clusters are determined at the Coupled-Cluster level of theory (CCSD). For the dipole polarizability of the water monomer it was determined that the role of the basis set is even more important than that of electron correlation and that the basis set augmentation converges with two sets of diffuse functions. The CCSD results are used to benchmark a variety of density functionals while the performance of several families of basis sets (Dunning, Pople and Sadlej) in producing accurate values for the polarizabilities was also examined. The Sadlej family of basis sets was found to produce accurate results when compared to the ones obtained with the much larger Dunning basis sets. It was furthermore determined that the PBE0 density functional with the aug-cc-pVDZ basis set produces overall remarkably accurate polarizabilities at a moderate computational cost.
Lalitha Ravichandran; Debarati Bhattacharya; Nayana Vaval; Sourav Pal
2012-01-01
Dipole moment calculations of SF and ClO radicals have been carried out using the recently developed partial triples correction to Fock-space multi-reference coupled cluster method. Theoretical calculation of the doublet SF and ClO radicals is useful due to their importance in atmospheric chemistry. The dipole moments of these radicals are extremely sensitive to correlation effects. A brief insight to the way the triples correction has been implemented is presented. We compare the results obtained from our analytic response treatment with that of restricted open Hartree-Fock (ROHF) calculations. Results are presented for both relaxed and non-relaxed approach in the ROHF method. Results suggest the importance of triples corrections. The effects of orbital relaxation are also analysed from the results.
Godtliebsen, Ian H; Christiansen, Ove
2015-10-07
It is demonstrated how vibrational IR and Raman spectra can be calculated from damped response functions using anharmonic vibrational wave function calculations, without determining the potentially very many eigenstates of the system. We present an implementation for vibrational configuration interaction and vibrational coupled cluster, and describe how the complex equations can be solved using iterative techniques employing only real trial vectors and real matrix-vector transformations. Using this algorithm, arbitrary frequency intervals can be scanned independent of the number of excited states. Sample calculations are presented for the IR-spectrum of water, Raman spectra of pyridine and a pyridine-silver complex, as well as for the infra-red spectrum of oxazole, and vibrational corrections to the polarizability of formaldehyde.
Small, David W; Head-Gordon, Martin
2017-07-14
The Coupled Cluster Valence Bond (CCVB) method, previously presented for closed-shell (CS) systems, is extended to open-shell (OS) systems. The theoretical development is based on embedding the basic OS CCVB wavefunction in a fictitious singlet super-system. This approach reveals that the OS CCVB amplitude equations are quite similar to those of CS CCVB, and thus that OS CCVB requires the same level of computational effort as CS CCVB, which is an inexpensive method. We present qualitatively correct CCVB potential energy curves for all low-lying spin states of P2 and Mn2(+). CCVB is successfully applied to the low-lying spin states of some model linear polycarbenes, systems that appear to be a hindrance to standard density functionals. We examine an octa-carbene dimer in a side-by-side orientation, which, in the monomer dissociation limit, exhibits maximal strong correlation over the length of the polycarbene.
Bhaskaran-Nair, Kiran [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70802 (United States); Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Cain Department of Chemical Engineering, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Kowalski, Karol, E-mail: karol.kowalski@pnnl.gov [William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O.Box 999, Richland, Washington 99352 (United States); Moreno, Juana; Jarrell, Mark [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70802 (United States); Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Shelton, William A. [Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Cain Department of Chemical Engineering, Louisiana State University, Baton Rouge, Louisiana 70803 (United States)
2014-08-21
In both molecular and periodic solid-state systems there is a need for the accurate determination of the ionization potential and the electron affinity for systems ranging from light harvesting polymers and photocatalytic compounds to semiconductors. The development of a Green's function approach based on the coupled cluster (CC) formalism would be a valuable tool for addressing many properties involving many-body interactions along with their associated correlation functions. As a first step in this direction, we have developed an accurate and parallel efficient approach based on the equation of motion-CC technique. To demonstrate the high degree of accuracy and numerical efficiency of our approach we calculate the ionization potential and electron affinity for C{sub 60} and C{sub 70}. Accurate predictions for these molecules are well beyond traditional molecular scale studies. We compare our results with experiments and both quantum Monte Carlo and GW calculations.
Rendell, Alistair P.; Lee, Timothy J.
1991-01-01
The analytic energy gradient for the single and double excitation coupled-cluster (CCSD) wave function has been reformulated and implemented in a new set of programs. The reformulated set of gradient equations have a smaller computational cost than any previously published. The iterative solution of the linear equations and the construction of the effective density matrices are fully vectorized, being based on matrix multiplications. The new method has been used to investigate the Cl2O2 molecule, which has recently been postulated as an important intermediate in the destruction of ozone in the stratosphere. In addition to reporting computational timings, the CCSD equilibrium geometries, harmonic vibrational frequencies, infrared intensities, and relative energetics of three isomers of Cl2O2 are presented.
Simulating relativistic binaries with Whisky
Baiotti, L.
We report about our first tests and results in simulating the last phase of the coalescence and the merger of binary relativistic stars. The simulations were performed using our code Whisky and mesh refinement through the Carpet driver.
Relativistic effects in atom gravimeters
Tan, Yu-Jie; Shao, Cheng-Gang; Hu, Zhong-Kun
2017-01-01
Atom interferometry is currently developing rapidly, which is now reaching sufficient precision to motivate laboratory tests of general relativity. Thus, it is extremely significant to develop a general relativistic model for atom interferometers. In this paper, we mainly present an analytical derivation process and first give a complete vectorial expression for the relativistic interferometric phase shift in an atom interferometer. The dynamics of the interferometer are studied, where both the atoms and the light are treated relativistically. Then, an appropriate coordinate transformation for the light is performed crucially to simplify the calculation. In addition, the Bordé A B C D matrix combined with quantum mechanics and the "perturbation" approach are applied to make a methodical calculation for the total phase shift. Finally, we derive the relativistic phase shift kept up to a sensitivity of the acceleration ˜1 0-14 m/s 2 for a 10 -m -long atom interferometer.
Scattering in Relativistic Particle Mechanics.
de Bievre, Stephan
The problem of direct interaction in relativistic particle mechanics has been extensively studied and a variety of models has been proposed avoiding the conclusions of the so-called no-interaction theorems. In this thesis we study scattering in the relativistic two-body problem. We use our results to analyse gauge invariance in Hamiltonian constraint models and the uniqueness of the symplectic structure in manifestly covariant relativistic particle mechanics. We first present a general geometric framework that underlies approaches to relativistic particle mechanics. This permits a model-independent and geometric definition of the notions of asymptotic completeness and of Moller and scattering operators. Subsequent analysis of these concepts divides into two parts. First, we study the kinematic properties of the scattering transformation, i.e. those properties that arise solely from the invariance of the theory under the Poincare group. We classify all canonical (symplectic) scattering transformations on the relativistic phase space for two free particles in terms of a single function of the two invariants of the theory. We show how this function is determined by the center of mass time delay and scattering angle and vice versa. The second part of our analysis of the relativistic two-body scattering problem is devoted to the dynamical properties of the scattering process. Hence, we turn to two approaches to relativistic particle mechanics: the Hamiltonian constraint models and the manifestly covariant formalism. Using general geometric arguments, we prove "gauge invariance" of the scattering transformation in the Todorov -Komar Hamiltonian constraint model. We conclude that the scattering cross sections of the Todorov-Komar models have the same angular dependence as their non-relativistic counterpart, irrespective of a choice of gauge. This limits the physical relevance of those models. We present a physically non -trivial Hamiltonian constraint model, starting from
Soliton propagation in relativistic hydrodynamics
Fogaça, D A; 10.1016/j.nuclphysa.2007.03.104
2013-01-01
We study the conditions for the formation and propagation of Korteweg-de Vries (KdV) solitons in nuclear matter. In a previous work we have derived a KdV equation from Euler and continuity equations in non-relativistic hydrodynamics. In the present contribution we extend our formalism to relativistic fluids. We present results for a given equation of state, which is based on quantum hadrodynamics (QHD).
Relativistic formulation and reference frame
Klioner, Sergei A.
2004-01-01
After a short review of experimental foundations of metric theories of gravity, the choice of general relativity as a theory to be used for the routine modeling of Gaia observations is justified. General principles of relativistic modeling of astronomical observations are then sketched and compared to the corresponding Newtonian principles. The fundamental reference system -- Barycentric Celestial Reference System, which has been chosen to be the relativistic reference system underlying the f...
Refining a relativistic, hydrodynamic solver: Admitting ultra-relativistic flows
Bernstein, J. P.; Hughes, P. A.
2009-09-01
We have undertaken the simulation of hydrodynamic flows with bulk Lorentz factors in the range 102-106. We discuss the application of an existing relativistic, hydrodynamic primitive variable recovery algorithm to a study of pulsar winds, and, in particular, the refinement made to admit such ultra-relativistic flows. We show that an iterative quartic root finder breaks down for Lorentz factors above 102 and employ an analytic root finder as a solution. We find that the former, which is known to be robust for Lorentz factors up to at least 50, offers a 24% speed advantage. We demonstrate the existence of a simple diagnostic allowing for a hybrid primitives recovery algorithm that includes an automatic, real-time toggle between the iterative and analytical methods. We further determine the accuracy of the iterative and hybrid algorithms for a comprehensive selection of input parameters and demonstrate the latter’s capability to elucidate the internal structure of ultra-relativistic plasmas. In particular, we discuss simulations showing that the interaction of a light, ultra-relativistic pulsar wind with a slow, dense ambient medium can give rise to asymmetry reminiscent of the Guitar nebula leading to the formation of a relativistic backflow harboring a series of internal shockwaves. The shockwaves provide thermalized energy that is available for the continued inflation of the PWN bubble. In turn, the bubble enhances the asymmetry, thereby providing positive feedback to the backflow.
Empirical Foundations of Relativistic Gravity
Ni, W T
2005-01-01
In 1859, Le Verrier discovered the mercury perihelion advance anomaly. This anomaly turned out to be the first relativistic-gravity effect observed. During the 141 years to 2000, the precisions of laboratory and space experiments, and astrophysical and cosmological observations on relativistic gravity have been improved by 3 orders of magnitude. In 1999, we envisaged a 3-6 order improvement in the next 30 years in all directions of tests of relativistic gravity. In 2000, the interferometric gravitational wave detectors began their runs to accumulate data. In 2003, the measurement of relativistic Shapiro time-delay of the Cassini spacecraft determined the relativistic-gravity parameter gammaγ with a 1.5-order improvement. In October 2004, Ciufolini and Pavlis reported a measurement of the Lense-Thirring effect on the LAGEOS and LAGEOS2 satellites to 10 percent of the value predicted by general relativity. In April 2004, Gravity Probe B was launched and has been accumulating science data for more than ...
Datta, Dipayan; Kossmann, Simone; Neese, Frank
2016-09-01
The domain-based local pair-natural orbital coupled-cluster (DLPNO-CC) theory has recently emerged as an efficient and powerful quantum-chemical method for the calculation of energies of molecules comprised of several hundred atoms. It has been demonstrated that the DLPNO-CC approach attains the accuracy of a standard canonical coupled-cluster calculation to about 99.9% of the basis set correlation energy while realizing linear scaling of the computational cost with respect to system size. This is achieved by combining (a) localized occupied orbitals, (b) large virtual orbital correlation domains spanned by the projected atomic orbitals (PAOs), and (c) compaction of the virtual space through a truncated pair natural orbital (PNO) basis. In this paper, we report on the implementation of an analytic scheme for the calculation of the first derivatives of the DLPNO-CC energy for basis set independent perturbations within the singles and doubles approximation (DLPNO-CCSD) for closed-shell molecules. Perturbation-independent one-particle density matrices have been implemented in order to account for the response of the CC wave function to the external perturbation. Orbital-relaxation effects due to external perturbation are not taken into account in the current implementation. We investigate in detail the dependence of the computed first-order electrical properties (e.g., dipole moment) on the three major truncation parameters used in a DLPNO-CC calculation, namely, the natural orbital occupation number cutoff used for the construction of the PNOs, the weak electron-pair cutoff, and the domain size cutoff. No additional truncation parameter has been introduced for property calculation. We present benchmark calculations on dipole moments for a set of 10 molecules consisting of 20-40 atoms. We demonstrate that 98%-99% accuracy relative to the canonical CCSD results can be consistently achieved in these calculations. However, this comes with the price of tightening the
Relativistic causality and clockless circuits
Matherat, Philippe; 10.1145/2043643.2043650
2011-01-01
Time plays a crucial role in the performance of computing systems. The accurate modelling of logical devices, and of their physical implementations, requires an appropriate representation of time and of all properties that depend on this notion. The need for a proper model, particularly acute in the design of clockless delay-insensitive (DI) circuits, leads one to reconsider the classical descriptions of time and of the resulting order and causal relations satisfied by logical operations. This questioning meets the criticisms of classical spacetime formulated by Einstein when founding relativity theory and is answered by relativistic conceptions of time and causality. Applying this approach to clockless circuits and considering the trace formalism, we rewrite Udding's rules which characterize communications between DI components. We exhibit their intrinsic relation with relativistic causality. For that purpose, we introduce relativistic generalizations of traces, called R-traces, which provide a pertinent des...
Relativistic RPA in axial symmetry
Arteaga, D Pena; 10.1103/PhysRevC.77.034317
2009-01-01
Covariant density functional theory, in the framework of self-consistent Relativistic Mean Field (RMF) and Relativistic Random Phase approximation (RPA), is for the first time applied to axially deformed nuclei. The fully self-consistent RMF+RRPA equations are posed for the case of axial symmetry and non-linear energy functionals, and solved with the help of a new parallel code. Formal properties of RPA theory are studied and special care is taken in order to validate the proper decoupling of spurious modes and their influence on the physical response. Sample applications to the magnetic and electric dipole transitions in $^{20}$Ne are presented and analyzed.
Multifragmentation calculated with relativistic forces
Feldmeier, H; Papp, G
1995-01-01
A saturating hamiltonian is presented in a relativistically covariant formalism. The interaction is described by scalar and vector mesons, with coupling strengths adjusted to the nuclear matter. No explicit density depe ndence is assumed. The hamiltonian is applied in a QMD calculation to determine the fragment distribution in O + Br collision at different energies (50 -- 200 MeV/u) to test the applicability of the model at low energies. The results are compared with experiment and with previous non-relativistic calculations. PACS: 25.70Mn, 25.75.+r
Relativistic Stern-Gerlach Deflection
Talman, Richard
2016-01-01
Modern advances in polarized beam control should make it possible to accurately measure Stern-Gerlach (S-G) deflection of relativistic beams. Toward this end a relativistically covariant S-G formalism is developed that respects the opposite behavior under inversion of electric and magnetic fields. Not at all radical, or even new, this introduces a distinction between electric and magnetic fields that is not otherwise present in pure Maxwell theory. Experimental configurations (mainly using polarized electron beams passing through magnetic or electric quadrupoles) are described. Electron beam preparation and experimental methods needed to detect the extremely small deflections are discussed.
Special Relativistic Hydrodynamics with Gravitation
Hwang, Jai-chan; Noh, Hyerim
2016-12-01
Special relativistic hydrodynamics with weak gravity has hitherto been unknown in the literature. Whether such an asymmetric combination is possible has been unclear. Here, the hydrodynamic equations with Poisson-type gravity, considering fully relativistic velocity and pressure under the weak gravity and the action-at-a-distance limit, are consistently derived from Einstein’s theory of general relativity. An analysis is made in the maximal slicing, where the Poisson’s equation becomes much simpler than our previous study in the zero-shear gauge. Also presented is the hydrodynamic equations in the first post-Newtonian approximation, now under the general hypersurface condition. Our formulation includes the anisotropic stress.
Special relativistic hydrodynamics with gravitation
Hwang, Jai-chan
2016-01-01
The special relativistic hydrodynamics with weak gravity is hitherto unknown in the literature. Whether such an asymmetric combination is possible was unclear. Here, the hydrodynamic equations with Poisson-type gravity considering fully relativistic velocity and pressure under the weak gravity and the action-at-a-distance limit are consistently derived from Einstein's general relativity. Analysis is made in the maximal slicing where the Poisson's equation becomes much simpler than our previous study in the zero-shear gauge. Also presented is the hydrodynamic equations in the first post-Newtonian approximation, now under the {\\it general} hypersurface condition. Our formulation includes the anisotropic stress.
Vector Theory in Relativistic Thermodynamics
刘泽文
1994-01-01
It is pointed out that five defects occur in Planck-Einstein’s relativistic thermodynamics (P-E theory). A vector theory in relativistic thermodynamics (VTRT) is established. Defining the internal energy as a 4-vector, and supposing the entropy and the number of. particles to be invariants we have derived the transformations of all quantities, and subsequently got the Lagrangian and 4-D forms of thermodynamic laws. In order to test the new theory, several exact solutions with classical limits are given. The VTRT is free from the defects of the P-E theory.
Frontiers in relativistic celestial mechanics
2014-01-01
Relativistic celestial mechanics – investigating the motion celestial bodies under the influence of general relativity – is a major tool of modern experimental gravitational physics. With a wide range of prominent authors from the field, this two-volume series consists of reviews on a multitude of advanced topics in the area of relativistic celestial mechanics – starting from more classical topics such as the regime of asymptotically-flat spacetime, light propagation and celestial ephemerides, but also including its role in cosmology and alternative theories of gravity as well as modern experiments in this area.
Garza, Alejandro J; Alencar, Ana G Sousa; Sun, Jianwei; Perdew, John P; Scuseria, Gustavo E
2015-01-01
Contrary to standard coupled cluster doubles (CCD) and Brueckner doubles (BD), singlet-paired analogues of CCD and BD (denoted here as CCD0 and BD0) do not break down when static correlation is present, but neglect substantial amounts of dynamic correlation. In fact, CCD0 and BD0 do not account for any contributions from multielectron excitations involving only same-spin electrons at all. We exploit this feature to add---without introducing double counting, self-interaction, or increase in cost---the missing correlation to these methods via meta-GGA density functionals (TPSS and SCAN). Furthermore, we improve upon these CCD0+DFT blends by invoking range separation: the short- and long-range correlations absent in CCD0/BD0 are evaluated with DFT and the direct random phase approximation (dRPA), respectively. This corrects the description of long-range van der Waals forces. Comprehensive benchmarking shows that the combinations presented here are very accurate for weakly correlated systems, while also providing...
Wang, Zhifan; Tu, Zheyan; Wang, Fan
2014-12-09
Excitation energies of closed-shell systems based on the equation-of-motion (EOM) coupled-cluster theory at the singles and doubles (CCSD) level with spin-orbit coupling (SOC) included in the post-Hartree-Fock treatment are implemented in the present work. SOC can be included in both the CC and EOM steps (EOM-SOC-CCSD) or only in the EOM part (SOC-EOM-CCSD). The latter approach is an economical way to account for SOC effects, but excitation energies with this approach are not size-intensive. When the unlinked term in the latter approach is neglected (cSOC-EOM-CCSD), size-intensive excitation energies can be obtained. Time-reversal symmetry and spatial symmetry are exploited to reduce the computational effort. Imposing time-reversal symmetry results in a real matrix representation for the similarity-transformed Hamiltonian, which facilitates the requirement of time-reversal symmetry for new trial vectors in Davidson's algorithm. Results on some closed-shell atoms and molecules containing heavy elements show that EOM-SOC-CCSD can provide excitation energies and spin-orbit splittings with reasonable accuracy. On the other hand, the SOC-EOM-CCSD approach is able to afford accurate estimates of SOC effects for valence electrons of systems containing elements up to the fifth row, while cSOC-EOM-CCSD is less accurate for spin-orbit splittings of transitions involving p1/2 spinors, even for Kr.
Bistoni, Giovanni; Auer, Alexander A; Neese, Frank
2017-01-18
The interaction of Lewis acids and bases in both classical Lewis adducts and frustrated Lewis pairs (FLPs) is investigated to elucidate the role that London dispersion plays in different situations. The analysis comprises 14 different adducts between tris(pentafluorophenyl)borane and a series of phosphines, carbenes, and amines with various substituents, differing in both steric and electronic properties. The domain-based local pair natural orbital coupled-cluster (DLPNO-CCSD(T)) method is used in conjunction with the recently introduced local energy decomposition (LED) analysis to obtain state-of-the-art dissociation energies and, at the same time, a clear-cut definition of the London dispersion component of the interaction, with the ultimate goal of aiding in the development of designing principles for acid/base pairs with well-defined bonding features and reactivity. In agreement with previous DFT investigations, it is found that the London dispersion dominates the interaction energy in FLPs, and is also remarkably strong in Lewis adducts. In these latter systems, its magnitude can be easily modulated by modifying the polarizability of the substituents on the basic center, which is consistent with the recently introduced concept of dispersion energy donors. By counteracting the destabilizing energy contribution associated with the deformation of the monomers, the London dispersion drives the stability of many Lewis adducts. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Wang, Ying; Qian, Hu-Jun; Morokuma, Keiji; Irle, Stephan
2012-07-05
Ab initio coupled cluster and density functional theory studies of atomic hydrogen addition to the central region of pyrene and coronene as molecular models for graphene hydrogenation were performed. Fully relaxed potential energy curves (PECs) were computed at the spin-unrestricted B3LYP/cc-pVDZ level of theory for the atomic hydrogen attack of a center carbon atom (site A), the midpoint of a neighboring carbon bond (site B), and the center of a central hexagon (site C). Using the B3LYP/cc-pVDZ PEC geometries, we evaluated energies at the PBE density functional, as well as ab initio restricted open-shell ROMP2, ROCCSD, and ROCCSD(T) levels of theory, employing cc-pVDZ and cc-pVTZ basis sets, and performed a G2MS extrapolation to the ROCCSD(T)/cc-pVTZ level of theory. In agreement with earlier studies, we find that only site A attack leads to chemisorption. The G2MS entrance channel barrier heights, binding energies, and PEC profiles are found to agree well with a recent ab initio multireference wave function theory study (Bonfanti et al. J. Chem. Phys.2011, 135, 164701), indicating that single-reference open-shell methods including B3LYP are sufficient for the theoretical treatment of the interaction of graphene with a single hydrogen atom.
Bravaya, Ksenia B; Zuev, Dmitry; Epifanovsky, Evgeny; Krylov, Anna I
2013-03-28
Theory and implementation of complex-scaled variant of equation-of-motion coupled-cluster method for excitation energies with single and double substitutions (EOM-EE-CCSD) is presented. The complex-scaling formalism extends the EOM-EE-CCSD model to resonance states, i.e., excited states that are metastable with respect to electron ejection. The method is applied to Feshbach resonances in atomic systems (He, H(-), and Be). The dependence of the results on one-electron basis set is quantified and analyzed. Energy decomposition and wave function analysis reveal that the origin of the dependence is in electron correlation, which is essential for the lifetime of Feshbach resonances. It is found that one-electron basis should be sufficiently flexible to describe radial and angular electron correlation in a balanced fashion and at different values of the scaling parameter, θ. Standard basis sets that are optimized for not-complex-scaled calculations (θ = 0) are not sufficiently flexible to describe the θ-dependence of the wave functions even when heavily augmented by additional sets.
Peng, Bo; Kowalski, Karol
2016-12-23
In this paper we derive basic properties of the Green’s function matrix elements stemming from the exponential coupled cluster (CC) parametrization of the ground-state wave function. We demon- strate that all intermediates used to express retarded (or equivalently, ionized) part of the Green’s function in the ω-representation can be expressed through connected diagrams only. Similar proper- ties are also shared by the first order ω-derivatives of the retarded part of the CC Green’s function. This property can be extended to any order ω-derivatives of the Green’s function. Through the Dyson equation of CC Green’s function, the derivatives of corresponding CC self-energy can be evaluated analytically. In analogy to the CC Green’s function, the corresponding CC self-energy is expressed in terms of connected diagrams only. Moreover, the ionized part of the CC Green’s func- tion satisfies the non-homogeneous linear system of ordinary differential equations, whose solution may be represented in the exponential form. Our analysis can be easily generalized to the advanced part of the CC Green’s function.
Bartlett, Rodney J; Musiał, Monika
2006-11-28
The nCC hierarchy of coupled-cluster approximations, where n guarantees exactness for n electrons and all products of n electrons are derived and applied to several illustrative problems. The condition of exactness for n=2 defines nCCSD=2CC, with nCCSDT=3CC and nCCSDTQ=4CC being exact for three and four electrons. To achieve this, the minimum number of diagrams is evaluated, which is less than in the corresponding CC model. For all practical purposes, nCC is also the proper definition of a size-extensive CI. 2CC is also an orbitally invariant coupled electron pair approximation. The numerical results of nCC are close to those for the full CC variant, and in some cases are closer to the full CI reference result. As 2CC is exact for separated electron pairs, it is the natural zeroth-order approximation for the correlation problem in molecules with other effects introduced as these units start to interact. The nCC hierarchy of approximations has all the attractive features of CC including its size extensivity, orbital invariance, and orbital insensitivity, but in a conceptually appealing form suited to bond breaking, while being computationally less demanding. Excited states from the equation of motion (EOM-2CC) are also reported, which show results frequently approaching those of EOM-CCSDT.
Boström, Jonas; Pitoňák, Michal; Aquilante, Francesco; Neogrády, Pavel; Pedersen, Thomas Bondo; Lindh, Roland
2012-06-12
We compute noncovalent intermolecular interaction energies for the S22 test set [Phys. Chem. Chem. Phys.2006, 8, 1985-1993] of molecules at the Møller-Plesset and coupled cluster levels of supermolecular theory using density fitting (DF) to approximate all two-electron integrals. The error due to the DF approximation is analyzed for a range of auxiliary basis sets derived from Cholesky decomposition (CD) in conjunction with correlation consistent and atomic natural orbital valence basis sets. A Cholesky decomposition threshold of 10(-4)Eh for full molecular CD and its one-center approximation (1C-CD) generally yields errors below 0.03 kcal/mol, whereas 10(-3)Eh is sufficient to obtain the same level of accuracy or better with the atomic CD (aCD) and atomic compact CD (acCD) auxiliary basis sets. Comparing to commonly used predefined auxiliary basis sets, we find that while the aCD and acCD sets are larger by a factor of 2-4 with triple-ζ AO basis sets, they provide results 1-2 orders of magnitude more accurate.
Datta, Dipayan, E-mail: datta@uni-mainz.de; Gauss, Jürgen, E-mail: gauss@uni-mainz.de [Institut für Physikalische Chemie, Johannes Gutenberg-Universität Mainz, Duesbergweg 10-14, D-55128 Mainz (Germany)
2014-09-14
An analytic scheme is presented for the evaluation of first derivatives of the energy for a unitary group based spin-adapted coupled cluster (CC) theory, namely, the combinatoric open-shell CC (COSCC) approach within the singles and doubles approximation. The widely used Lagrange multiplier approach is employed for the derivation of an analytical expression for the first derivative of the energy, which in combination with the well-established density-matrix formulation, is used for the computation of first-order electrical properties. Derivations of the spin-adapted lambda equations for determining the Lagrange multipliers and the expressions for the spin-free effective density matrices for the COSCC approach are presented. Orbital-relaxation effects due to the electric-field perturbation are treated via the Z-vector technique. We present calculations of the dipole moments for a number of doublet radicals in their ground states using restricted open-shell Hartree-Fock (ROHF) and quasi-restricted HF (QRHF) orbitals in order to demonstrate the applicability of our analytic scheme for computing energy derivatives. We also report calculations of the chlorine electric-field gradients and nuclear quadrupole-coupling constants for the CCl, CH{sub 2}Cl, ClO{sub 2}, and SiCl radicals.
Relativistic Hydrodynamics for Heavy-Ion Collisions
Ollitrault, Jean-Yves
2008-01-01
Relativistic hydrodynamics is essential to our current understanding of nucleus-nucleus collisions at ultrarelativistic energies (current experiments at the Relativistic Heavy Ion Collider, forthcoming experiments at the CERN Large Hadron Collider). This is an introduction to relativistic hydrodynamics for graduate students. It includes a detailed…
Dieter Boer
2006-03-01
Full Text Available Integrated Energy Systems (IES combine a distributed power generation system (DG such as a microturbine generator (MTG or a fuel cell with thermally activated technologies (TAT such as absorption cooling. This integration maximizes the efficiency of energy use by utilizing on-site most of the waste heat generated by DG, and reduces harmful emissions to the environment. This study investigates the energy and exergy performance of an IES. This system is comprised of an MTG with internal recuperator and a novel absorption cooling cycle. The absorption cycle is a single-double effect exhaust fired cycle, which recuperates the heat exchanged from the MTG exhaust gases using two generators at two different levels of temperature. The selection of the DG element, the TAT element and their internal configurations is based upon a real IES commercial unit that has been tested in the APEP-UCI DG testing facilities in Irvine, California. This unit has an electrical power capacity of 28 kW and a cooling capacity of 14 refrigeration tons (49.2 kW. Inputs for the thermodynamic models developed for the MTG and for the absorption cycle are derived from experimental variables that will be controlled in the testing phase. The MTG model is using empirical correlations for key model parameters (pressure ratio, turbine inlet temperature, etc. from previous studies in order to predict the observed change in performance with part load operation. The calculated mass flow rate and temperature of the exhaust gases are inputs for the absorption cycle model, together with cooling and chilled water inlet temperatures and flow rates. Heat and mass transfer efficiencies along with heat transfer coefficients for the suite of heat exchangers comprising the single-double effect absorption cycle are determined from proprietary testing data provided by the manufacturers.
Microscopic Processes in Relativistic Jets
Nishikawa, K.-I.; Hardee, P.; Mizuno, Y.; Medvedev, M.; Zhang, B.; Nordlund, A.; Fredricksen, J.; Sol, H.; Niemiec, J.; Lyubarsky, Y.;
2008-01-01
Nonthermal radiation observed from astrophysical systems containing relativistic jets and shocks, e.g., gamma-ray bursts (GRBs), active galactic nuclei (AGNs), and Galactic microquasar systems usually have power-law emission spectra. Recent PIC simulations of relativistic electron-ion (electro-positron) jets injected into a stationary medium show that particle acceleration occurs within the downstream jet. In the collisionless relativistic shock particle acceleration is due to plasma waves and their associated instabilities (e.g., the Buneman instability, other two-streaming instability, and the Weibel (filamentation) instability) created in the shocks are responsible for particle (electron, positron, and ion) acceleration. The simulation results show that the Weibel instability is responsible for generating and amplifying highly nonuniform, small-scale magnetic fields. These magnetic fields contribute to the electron's transverse deflection behind the jet head. The 'jitter' radiation from deflected electrons has different properties than synchrotron radiation which is calculated in a uniform magnetic field. This jitter radiation may be important to understanding the complex time evolution and/or spectral structure in gamma-ray bursts, relativistic jets, and supernova remnants.
The Highest Redshift Relativistic Jets
Cheung, C.C.; Stawarz, L.; Siemiginowska, A.; Harris, D.E; Schwartz, D.A.; Wardle, J.F.C.; Gobeille, D.; Lee, N.P.
2007-12-18
We describe our efforts to understand large-scale (10's-100's kpc) relativistic jet systems through observations of the highest-redshift quasars. Results from a VLA survey search for radio jets in {approx} 30 z > 3.4 quasars are described along with new Chandra observations of 4 selected targets.
Circular polarization in relativistic jets
Macquart, JP
2003-01-01
Circular polarization is observed in some relativistic jet sources at radio wavelengths. It is largely associated with activity in the cores of the radio sources, is highly variable, and is strongest during ejection episodes. VLBI imaging and interstellar scintillation arguments show that the degree
Fast lattice Boltzmann solver for relativistic hydrodynamics.
Mendoza, M; Boghosian, B M; Herrmann, H J; Succi, S
2010-07-01
A lattice Boltzmann formulation for relativistic fluids is presented and numerically validated through quantitative comparison with recent hydrodynamic simulations of relativistic fluids. In order to illustrate its capability to handle complex geometries, the scheme is also applied to the case of a three-dimensional relativistic shock wave, generated by a supernova explosion, impacting on a massive interstellar cloud. This formulation opens up the possibility of exporting the proven advantages of lattice Boltzmann methods, namely, computational efficiency and easy handling of complex geometries, to the context of (mildly) relativistic fluid dynamics at large, from quark-gluon plasmas up to supernovae with relativistic outflows.
Mondal, Bhaskar; Neese, Frank; Ye, Shengfa
2015-08-03
The development of efficient catalysts with base metals for CO2 hydrogenation has always been a major thrust of interest. A series of experimental and theoretical work has revealed that the catalytic cycle typically involves two key steps, namely, base-promoted heterolytic H2 splitting and hydride transfer to CO2, either of which can be the rate-determining step (RDS) of the entire reaction. To explore the determining factor for the nature of RDS, we present herein a comparative mechanistic investigation on CO2 hydrogenation mediated by [M(H)(η(2)-H2)(PP3(Ph))](n+) (M = Fe(II), Ru(II), and Co(III); PP3(Ph) = tris(2-(diphenylphosphino)phenyl)phosphine) type complexes. In order to construct reliable free energy profiles, we used highly correlated wave function based ab initio methods of the coupled cluster type alongside the standard density functional theory. Our calculations demonstrate that the hydricity of the metal-hydride intermediate generated by H2 splitting dictates the nature of the RDS for the Fe(II) and Co(III) systems, while the RDS for the Ru(II) catalyst appears to be ambiguous. CO2 hydrogenation catalyzed by the Fe(II) complex that possesses moderate hydricity traverses an H2-splitting RDS, whereas the RDS for the high-hydricity Co(III) species is found to be the hydride transfer. Thus, our findings suggest that hydricity can be used as a practical guide in future catalyst design. Enhancing the electron-accepting ability of low-hydricity catalysts is likely to improve their catalytic performance, while increasing the electron-donating ability of high-hydricity complexes may speed up CO2 conversion. Moreover, we also established the active roles of base NEt3 in directing the heterolytic H2 splitting and assisting product release through the formation of an acid-base complex.
Minenkov, Yury; Bistoni, Giovanni; Riplinger, Christoph; Auer, Alexander A; Neese, Frank; Cavallo, Luigi
2017-04-05
In this work, we tested canonical and domain based pair natural orbital coupled cluster methods (CCSD(T) and DLPNO-CCSD(T), respectively) for a set of 32 ligand exchange and association/dissociation reaction enthalpies involving ionic complexes of Li, Be, Na, Mg, Ca, Sr, Ba and Pb(ii). Two strategies were investigated: in the former, only valence electrons were included in the correlation treatment, giving rise to the computationally very efficient FC (frozen core) approach; in the latter, all non-ECP electrons were included in the correlation treatment, giving rise to the AE (all electron) approach. Apart from reactions involving Li and Be, the FC approach resulted in non-homogeneous performance. The FC approach leads to very small errors (core (sub-valence) orbitals of metals and the valence orbitals of oxygen and halogens in the molecular orbitals treated as core, and due to neglecting core-core and core-valence correlation effects. These large errors are reduced to a few kcal mol(-1) if the AE approach is used or the sub-valence orbitals of metals are included in the correlation treatment. On the technical side, the CCSD(T) and DLPNO-CCSD(T) results differ by a fraction of kcal mol(-1), indicating the latter method as the perfect choice when the CPU efficiency is essential. For completely black-box applications, as requested in catalysis or thermochemical calculations, we recommend the DLPNO-CCSD(T) method with all electrons that are not covered by effective core potentials included in the correlation treatment and correlation-consistent polarized core valence basis sets of cc-pwCVQZ(-PP) quality.
Minenkov, Yury
2017-03-07
In this work, we tested canonical and domain based pair natural orbital coupled cluster methods (CCSD(T) and DLPNO-CCSD(T), respectively) for a set of 32 ligand exchange and association/dissociation reaction enthalpies involving ionic complexes of Li, Be, Na, Mg, Ca, Sr, Ba and Pb(ii). Two strategies were investigated: in the former, only valence electrons were included in the correlation treatment, giving rise to the computationally very efficient FC (frozen core) approach; in the latter, all non-ECP electrons were included in the correlation treatment, giving rise to the AE (all electron) approach. Apart from reactions involving Li and Be, the FC approach resulted in non-homogeneous performance. The FC approach leads to very small errors (<2 kcal mol-1) for some reactions of Na, Mg, Ca, Sr, Ba and Pb, while for a few reactions of Ca and Ba deviations up to 40 kcal mol-1 have been obtained. Large errors are both due to artificial mixing of the core (sub-valence) orbitals of metals and the valence orbitals of oxygen and halogens in the molecular orbitals treated as core, and due to neglecting core-core and core-valence correlation effects. These large errors are reduced to a few kcal mol-1 if the AE approach is used or the sub-valence orbitals of metals are included in the correlation treatment. On the technical side, the CCSD(T) and DLPNO-CCSD(T) results differ by a fraction of kcal mol-1, indicating the latter method as the perfect choice when the CPU efficiency is essential. For completely black-box applications, as requested in catalysis or thermochemical calculations, we recommend the DLPNO-CCSD(T) method with all electrons that are not covered by effective core potentials included in the correlation treatment and correlation-consistent polarized core valence basis sets of cc-pwCVQZ(-PP) quality.
Relativistic electron beams above thunderclouds
Füellekrug, M.; Roussel-Dupre, R.; Symbalisty, E. M. D.;
2011-01-01
Non-luminous relativistic electron beams above thunderclouds have been detected by the radio signals of low frequency similar to 40-400 kHz which they radiate. The electron beams occur similar to 2-9 ms after positive cloud-to-ground lightning discharges at heights between similar to 22-72 km above...... thunderclouds. Intense positive lightning discharges can also cause sprites which occur either above or prior to the electron beam. One electron beam was detected without any luminous sprite which suggests that electron beams may also occur independently of sprites. Numerical simulations show that beams...... of electrons partially discharge the lightning electric field above thunderclouds and thereby gain a mean energy of similar to 7MeV to transport a total charge of similar to-10mC upwards. The impulsive current similar to 3 x 10(-3) Am-2 associated with relativistic electron beams above thunderclouds...
Relativistic electron beams above thunderclouds
M. Füllekrug
2011-05-01
Full Text Available Non-luminous relativistic electron beams above thunderclouds are detected by radio remote sensing with low frequency radio signals from 40–400 kHz. The electron beams occur 2–9 ms after positive cloud-to-ground lightning discharges at heights between 22–72 km above thunderclouds. The positive lightning discharges also cause sprites which occur either above or before the electron beam. One electron beam was detected without any luminous sprite occurrence which suggests that electron beams may also occur independently. Numerical simulations show that the beamed electrons partially discharge the lightning electric field above thunderclouds and thereby gain a mean energy of 7 MeV to transport a total charge of 10 mC upwards. The impulsive current associated with relativistic electron beams above thunderclouds is directed downwards and needs to be considered as a novel element of the global atmospheric electric circuit.
Volatility smile as relativistic effect
Kakushadze, Zura
2017-06-01
We give an explicit formula for the probability distribution based on a relativistic extension of Brownian motion. The distribution (1) is properly normalized and (2) obeys the tower law (semigroup property), so we can construct martingales and self-financing hedging strategies and price claims (options). This model is a 1-constant-parameter extension of the Black-Scholes-Merton model. The new parameter is the analog of the speed of light in Special Relativity. However, in the financial context there is no ;speed limit; and the new parameter has the meaning of a characteristic diffusion speed at which relativistic effects become important and lead to a much softer asymptotic behavior, i.e., fat tails, giving rise to volatility smiles. We argue that a nonlocal stochastic description of such (Lévy) processes is inadequate and discuss a local description from physics. The presentation is intended to be pedagogical.
Double Relativistic Electron Accelerating Mirror
Saltanat Sadykova
2013-02-01
Full Text Available In the present paper, the possibility of generation of thin dense relativistic electron layers is shown using the analytical and numerical modeling of laser pulse interaction with ultra-thin layers. It was shown that the maximum electron energy can be gained by optimal tuning between the target width, intensity and laser pulse duration. The optimal parameters were obtained from a self-consistent system of Maxwell equations and the equation of motion of electron layer. For thin relativistic electron layers, the gaining of maximum electron energies requires a second additional overdense plasma layer, thus cutting the laser radiation off the plasma screen at the instant of gaining the maximum energy (DREAM-schema.
Relativistic stars in bigravity theory
Aoki, Katsuki; Tanabe, Makoto
2016-01-01
Assuming static and spherically symmetric spacetimes in the ghost-free bigravity theory, we find a relativistic star solution, which is very close to that in general relativity. The coupling constants are classified into two classes: Class [I] and Class [II]. Although the Vainshtein screening mechanism is found in the weak gravitational field for both classes, we find that there is no regular solution beyond the critical value of the compactness in Class [I]. This implies that the maximum mass of a neutron star in Class [I] becomes much smaller than that in GR. On the other hand, for the solution in Class [II], the Vainshtein screening mechanism works well even in a relativistic star and the result in GR is recovered.
Relativistic Hydrodynamics on Graphic Cards
Gerhard, Jochen; Bleicher, Marcus
2012-01-01
We show how to accelerate relativistic hydrodynamics simulations using graphic cards (graphic processing units, GPUs). These improvements are of highest relevance e.g. to the field of high-energetic nucleus-nucleus collisions at RHIC and LHC where (ideal and dissipative) relativistic hydrodynamics is used to calculate the evolution of hot and dense QCD matter. The results reported here are based on the Sharp And Smooth Transport Algorithm (SHASTA), which is employed in many hydrodynamical models and hybrid simulation packages, e.g. the Ultrarelativistic Quantum Molecular Dynamics model (UrQMD). We have redesigned the SHASTA using the OpenCL computing framework to work on accelerators like graphic processing units (GPUs) as well as on multi-core processors. With the redesign of the algorithm the hydrodynamic calculations have been accelerated by a factor 160 allowing for event-by-event calculations and better statistics in hybrid calculations.
A relativistic symmetry in nuclei
Ginocchio, J N [MS B283, Theoretical Division, Los Alamos National Laboratory Los Alamos, New Mexico 87545 (Mexico)
2007-11-15
We review some of the empirical and theoretical evidence supporting pseudospin symmetry in nuclei as a relativistic symmetry. We review the case that the eigenfunctions of realistic relativistic nuclear mean fields approximately conserve pseudospin symmetry in nuclei. We discuss the implications of pseudospin symmetry for magnetic dipole transitions and Gamow-Teller transitions between states in pseudospin doublets. We explore a more fundamental rationale for pseudospin symmetry in terms of quantum chromodynamics (QCD), the basic theory of the strong interactions. We show that pseudospin symmetry in nuclei implies spin symmetry for an anti-nucleon in a nuclear environment. We also discuss the future and what role pseudospin symmetry may be expected to play in an effective field theory of nucleons.
Fluctuations in Relativistic Causal Hydrodynamics
Kumar, Avdhesh; Mishra, Ananta P
2013-01-01
The formalism to calculate the hydrodynamics fluctuation using the quasi-stationary fluctuation theory of Onsager to the relativistic Navier-Stokes hydrodynamics is already known. In this work we calculate hydrodynamic fluctuations in relativistic causal theory of Muller, Israel and Stewart and other related causal hydrodynamic theories. We show that expressions for the Onsager coefficients and the correlation functions have form similar to the ones obtained by using Navier-Stokes equation. However, temporal evolution of the correlation functions obtained using MIS and the other causal theories can be significantly different than the correlation functions obtained using the Navier-Stokes equation. Finally, as an illustrative example, we explicitly plot the correlation functions obtained using the causal-hydrodynamics theories and compare them with correlation functions obtained by earlier authors using the expanding boost-invariant (Bjorken) flows.
Thermodynamic and relativistic uncertainty relations
Artamonov, A. A.; Plotnikov, E. M.
2017-01-01
Thermodynamic uncertainty relation (UR) was verified experimentally. The experiments have shown the validity of the quantum analogue of the zeroth law of stochastic thermodynamics in the form of the saturated Schrödinger UR. We have also proposed a new type of UR for the relativistic mechanics. These relations allow us to consider macroscopic phenomena within the limits of the ratio of the uncertainty relations for different physical quantities.
Pythagoras Theorem and Relativistic Kinematics
Mulaj, Zenun; Dhoqina, Polikron
2010-01-01
In two inertial frames that move in a particular direction, may be registered a light signal that propagates in an angle with this direction. Applying Pythagoras theorem and principles of STR in both systems, we can derive all relativistic kinematics relations like the relativity of simultaneity of events, of the time interval, of the length of objects, of the velocity of the material point, Lorentz transformations, Doppler effect and stellar aberration.
Relativistic Binaries in Globular Clusters
Benacquista Matthew J.
2006-02-01
Full Text Available The galactic population of globular clusters are old, dense star systems, with a typical cluster containing 10^4 - 10^7 stars. As an old population of stars, globular clusters contain many collapsed and degenerate objects. As a dense population of stars, globular clusters are the scene of many interesting close dynamical interactions between stars. These dynamical interactions can alter the evolution of individual stars and can produce tight binary systems containing one or two compact objects. In this review, we discuss the theoretical models of globular cluster evolution and binary evolution, techniques for simulating this evolution which lead to relativistic binaries, and current and possible future observational evidence for this population. Globular cluster evolution will focus on the properties that boost the production of hard binary systems and on the tidal interactions of the galaxy with the cluster, which tend to alter the structure of the globular cluster with time. The interaction of the components of hard binary systems alters the evolution of both bodies and can lead to exotic objects. Direct N-body integrations and Fokker-Planck simulations of the evolution of globular clusters that incorporate tidal interactions and lead to predictions of relativistic binary populations are also discussed. We discuss the current observational evidence for cataclysmic variables, millisecond pulsars, and low-mass X-ray binaries as well as possible future detection of relativistic binaries with gravitational radiation.
Relativistic Binaries in Globular Clusters
Benacquista Matthew
2002-01-01
Full Text Available The galactic population of globular clusters are old, dense star systems, with a typical cluster containing $10^4 - 10^6$ stars. As an old population of stars, globular clusters contain many collapsed and degenerate objects. As a dense population of stars, globular clusters are the scene of many interesting close dynamical interactions between stars. These dynamical interactions can alter the evolution of individual stars and can produce tight binary systems containing one or two compact objects. In this review, we discuss the theoretical models of globular cluster evolution and binary evolution, techniques for simulating this evolution which lead to relativistic binaries, and current and possible future observational evidence for this population. Globular cluster evolution will focus on the properties that boost the production of hard binary systems and on the tidal interactions of the galaxy with the cluster, which tend to alter the structure of the globular cluster with time. The interaction of the components of hard binary systems alters the evolution of both bodies and can lead to exotic objects. Direct $N$-body integrations and Fokker--Planck simulations of the evolution of globular clusters that incorporate tidal interactions and lead to predictions of relativistic binary populations are also discussed. We discuss the current observational evidence for cataclysmic variables, millisecond pulsars, and low-mass X-ray binaries as well as possible future detection of relativistic binaries with gravitational radiation.
Relativistic Binaries in Globular Clusters
Matthew J. Benacquista
2013-03-01
Full Text Available Galactic globular clusters are old, dense star systems typically containing 10^4 – 10^6 stars. As an old population of stars, globular clusters contain many collapsed and degenerate objects. As a dense population of stars, globular clusters are the scene of many interesting close dynamical interactions between stars. These dynamical interactions can alter the evolution of individual stars and can produce tight binary systems containing one or two compact objects. In this review, we discuss theoretical models of globular cluster evolution and binary evolution, techniques for simulating this evolution that leads to relativistic binaries, and current and possible future observational evidence for this population. Our discussion of globular cluster evolution will focus on the processes that boost the production of tight binary systems and the subsequent interaction of these binaries that can alter the properties of both bodies and can lead to exotic objects. Direct N-body integrations and Fokker–Planck simulations of the evolution of globular clusters that incorporate tidal interactions and lead to predictions of relativistic binary populations are also discussed. We discuss the current observational evidence for cataclysmic variables, millisecond pulsars, and low-mass X-ray binaries as well as possible future detection of relativistic binaries with gravitational radiation.
Relativistic Tennis Using Flying Mirror
Pirozhkov, A. S.; Kando, M.; Esirkepov, T. Zh.; Ma, J.; Fukuda, Y.; Chen, L.-M.; Daito, I.; Ogura, K.; Homma, T.; Hayashi, Y.; Kotaki, H.; Sagisaka, A.; Mori, M.; Koga, J. K.; Kawachi, T.; Daido, H.; Bulanov, S. V.; Kimura, T.; Kato, Y.; Tajima, T.
2008-06-01
Upon reflection from a relativistic mirror, the electromagnetic pulse frequency is upshifted and the duration is shortened by the factor proportional to the relativistic gamma-factor squared due to the double Doppler effect. We present the results of the proof-of-principle experiment for frequency upshifting of the laser pulse reflected from the relativistic "flying mirror", which is a wake wave near the breaking threshold created by a strong driver pulse propagating in underdense plasma. Experimentally, the wake wave is created by a 2 TW, 76 fs Ti:S laser pulse from the JLITE-X laser system in helium plasma with the electron density of ≈4-6×1019 cm-3. The reflected signal is observed with a grazing-incidence spectrograph in 24 shots. The wavelength of the reflected radiation ranges from 7 to 14 nm, the corresponding frequency upshifting factors are ˜55-115, and the gamma-factors are y = 4-6. The reflected signal contains at least 3×107 photons/sr. This effect can be used to generate coherent high-frequency ultrashort pulses that inherit temporal shape and polarization from the original (low-frequency) ones. Apart from this, the reflected radiation contains important information about the wake wave itself, e.g. location, size, phase velocity, etc.
Magnetohydrodynamics of Chiral Relativistic Fluids
Boyarsky, Alexey; Ruchayskiy, Oleg
2015-01-01
We study the dynamics of a plasma of charged relativistic fermions at very high temperature $T\\gg m$, where $m$ is the fermion mass, coupled to the electromagnetic field. In particular, we derive a magneto-hydrodynamical description of the evolution of such a plasma. We show that, as compared to conventional MHD for a plasma of non-relativistic particles, the hydrodynamical description of the relativistic plasma involves new degrees of freedom described by a pseudo-scalar field originating in a local asymmetry in the densities of left-handed and right-handed fermions. This field can be interpreted as an effective axion field. Taking into account the chiral anomaly we present dynamical equations for the evolution of this field, as well as of other fields appearing in the MHD description of the plasma. Due to its non-linear coupling to helical magnetic fields, the axion field significantly affects the dynamics of a magnetized plasma and can give rise to a novel type of inverse cascade.
Relativistic effects in Lyman-alpha forest
Iršič, Vid; Viel, Matteo
2015-01-01
We present the calculation of the Lyman-alpha (Lyman-$\\alpha$) transmitted flux fluctuations with full relativistic corrections to the first order. Even though several studies exist on relativistic effects in galaxy clustering, this is the first study to extend the formalism to a different tracer of underlying matter at unique redshift range ($z = 2 - 5$). Furthermore, we show a comprehensive application of our calculations to the Quasar- Lyman-$\\alpha$ cross-correlation function. Our results indicate that the signal of relativistic effects can be as large as 30% at Baryonic Acoustic Oscillation (BAO) scale, which is much larger than anticipated and mainly due to the large differences in density bias factors of our tracers. We construct an observable, the anti-symmetric part of the cross- correlation function, that is dominated by the relativistic signal and offers a new way to measure the relativistic terms at relatively small scales. The analysis shows that relativistic effects are important when considerin...
Transverse relativistic effects in paraxial wave interference
Bliokh, Konstantin Y; Nori, Franco
2013-01-01
We consider relativistic deformations of interfering paraxial waves moving in the transverse direction. Owing to superluminal transverse phase velocities, noticeable deformations of the interference patterns arise when the waves move with respect to each other with non-relativistic velocities. Similar distortions also appear on a mutual tilt of the interfering waves, which causes a phase delay analogous to the relativistic time delay. We illustrate these observations by the interference between a vortex wave beam and a plane wave, which exhibits a pronounced deformation of the radial fringes into a fork-like pattern (relativistic Hall effect). Furthermore, we describe an additional relativistic motion of the interference fringes (a counter-rotation in the vortex case), which become noticeable at the same non-relativistic velocities.
Entropy current for non-relativistic fluid
Banerjee, Nabamita; Jain, Akash; Roychowdhury, Dibakar
2014-01-01
We study transport properties of a parity-odd, non-relativistic charged fluid in presence of background electric and magnetic fields. To obtain stress tensor and charged current for the non-relativistic system we start with the most generic relativistic fluid, living in one higher dimension and reduce the constituent equations along the light-cone direction. We also reduce the equation satisfied by the entropy current of the relativistic theory and obtain a consistent entropy current for the non-relativistic system (we call it "canonical form" of the entropy current). Demanding that the non-relativistic fluid satisfies the second law of thermodynamics we impose constraints on various first order transport coefficients. For parity even fluid, this is straight forward; it tells us positive definiteness of different transport coefficients like viscosity, thermal conductivity, electric conductivity etc. However for parity-odd fluid, canonical form of the entropy current fails to confirm the second law of thermody...
Saitow, Masaaki; Becker, Ute; Riplinger, Christoph; Valeev, Edward F; Neese, Frank
2017-04-28
The Coupled-Cluster expansion, truncated after single and double excitations (CCSD), provides accurate and reliable molecular electronic wave functions and energies for many molecular systems around their equilibrium geometries. However, the high computational cost, which is well-known to scale as O(N(6)) with system size N, has limited its practical application to small systems consisting of not more than approximately 20-30 atoms. To overcome these limitations, low-order scaling approximations to CCSD have been intensively investigated over the past few years. In our previous work, we have shown that by combining the pair natural orbital (PNO) approach and the concept of orbital domains it is possible to achieve fully linear scaling CC implementations (DLPNO-CCSD and DLPNO-CCSD(T)) that recover around 99.9% of the total correlation energy [C. Riplinger et al., J. Chem. Phys. 144, 024109 (2016)]. The production level implementations of the DLPNO-CCSD and DLPNO-CCSD(T) methods were shown to be applicable to realistic systems composed of a few hundred atoms in a routine, black-box fashion on relatively modest hardware. In 2011, a reduced-scaling CCSD approach for high-spin open-shell unrestricted Hartree-Fock reference wave functions was proposed (UHF-LPNO-CCSD) [A. Hansen et al., J. Chem. Phys. 135, 214102 (2011)]. After a few years of experience with this method, a few shortcomings of UHF-LPNO-CCSD were noticed that required a redesign of the method, which is the subject of this paper. To this end, we employ the high-spin open-shell variant of the N-electron valence perturbation theory formalism to define the initial guess wave function, and consequently also the open-shell PNOs. The new PNO ansatz properly converges to the closed-shell limit since all truncations and approximations have been made in strict analogy to the closed-shell case. Furthermore, given the fact that the formalism uses a single set of orbitals, only a single PNO integral transformation is
Masuoka, Toshio; Doi, Hiroyuki
1993-01-01
Single-, double-, and triple-photoionization processes of carbonyl sulfide (OCS) have been studied in the photon-energy region of 20-100 eV by use of time-of-flight mass spectrometry and a photoion-photoion coincidence method together with synchrotron radiation. The single (σ+), double (σ2+), and triple (σ3+) photoionization cross sections of OCS are determined; the double-photoionization cross section is found to be considerably larger at hν=60 eV, giving a ratio σ2+/σ+ of 0.34, than found from previous observations of other molecules (SO2 and CH4). The ratio is in close agreement with that for the isoelectronic zinc atom. Ionic fragmentation ratios of the parent OCS+ and OCS2+ ions are determined separately at the excitation energies where the single and double photoionization takes place concomitantly. The results show that both the (meta)stable OCS+ and OCS2+ ions amount to about 10-15 % at higher photon energies in the respective single- and double-photoionization processes. Ionic branching ratios and the partial cross sections for the individual ions produced from the parent OCS+ and OCS2+ ions are also presented. High-lying electronic states of the OCS+ and OCS2+ precursors are also observed.
Non-Relativistic Spacetimes with Cosmological Constant
Aldrovandi, R.; Barbosa, A. L.; Crispino, L.C.B.; Pereira, J. G.
1998-01-01
Recent data on supernovae favor high values of the cosmological constant. Spacetimes with a cosmological constant have non-relativistic kinematics quite different from Galilean kinematics. De Sitter spacetimes, vacuum solutions of Einstein's equations with a cosmological constant, reduce in the non-relativistic limit to Newton-Hooke spacetimes, which are non-metric homogeneous spacetimes with non-vanishing curvature. The whole non-relativistic kinematics would then be modified, with possible ...
Relativistic non-equilibrium thermodynamics revisited
García-Colin, L S
2006-01-01
Relativistic irreversible thermodynamics is reformulated following the conventional approach proposed by Meixner in the non-relativistic case. Clear separation between mechanical and non-mechanical energy fluxes is made. The resulting equations for the entropy production and the local internal energy have the same structure as the non-relativistic ones. Assuming linear constitutive laws, it is shown that consistency is obtained both with the laws of thermodynamics and causality.
Analogy betwen dislocation creep and relativistic cosmology
J.A. Montemayor-Aldrete; J.D. Muñoz-Andrade; Mendoza-Allende, A.; Montemayor-Varela, A.
2005-01-01
A formal, physical analogy between plastic deformation, mainly dislocation creep, and Relativistic Cosmology is presented. The physical analogy between eight expressions for dislocation creep and Relativistic Cosmology have been obtained. By comparing the mathematical expressions and by using a physical analysis, two new equations have been obtained for dislocation creep. Also, four new expressions have been obtained for Relativistic Cosmology. From these four new equations, one may determine...
A relativistic correction to semiclassical charmonium
Weiss, J.
1995-09-01
It is shown that the relativistic linear potentials, introduced by the author within the particle à la Wheeler-Feynman direct-interaction (AAD) theory, applied to the semiclassically quantized charmonium, yield energy spectrum comparable to that of some known models. Using the expansion of the relativistic linear AAD potentials in powers ofc -1, the charmonium spectrum, given as a rule by Bohr-Sommerfeld quantization of circular orbits, is extended up to the second order of relativistic corrections.
Generalized One-Dimensional Point Interaction in Relativistic and Non-relativistic Quantum Mechanics
Shigehara, T; Mishima, T; Cheon, T; Cheon, Taksu
1999-01-01
We first give the solution for the local approximation of a four parameter family of generalized one-dimensional point interactions within the framework of non-relativistic model with three neighboring $\\delta$ functions. We also discuss the problem within relativistic (Dirac) framework and give the solution for a three parameter family. It gives a physical interpretation for so-called high energy substantially differ between non-relativistic and relativistic cases.
Relativistic Cyclotron Instability in Anisotropic Plasmas
López, Rodrigo A.; Moya, Pablo S.; Navarro, Roberto E.; Araneda, Jaime A.; Muñoz, Víctor; Viñas, Adolfo F.; Alejandro Valdivia, J.
2016-11-01
A sufficiently large temperature anisotropy can sometimes drive various types of electromagnetic plasma micro-instabilities, which can play an important role in the dynamics of relativistic pair plasmas in space, astrophysics, and laboratory environments. Here, we provide a detailed description of the cyclotron instability of parallel propagating electromagnetic waves in relativistic pair plasmas on the basis of a relativistic anisotropic distribution function. Using plasma kinetic theory and particle-in-cell simulations, we study the influence of the relativistic temperature and the temperature anisotropy on the collective and noncollective modes of these plasmas. Growth rates and dispersion curves from the linear theory show a good agreement with simulations results.
Do non-relativistic neutrinos oscillate?
Akhmedov, Evgeny
2017-07-01
We study the question of whether oscillations between non-relativistic neutrinos or between relativistic and non-relativistic neutrinos are possible. The issues of neutrino production and propagation coherence and their impact on the above question are discussed in detail. It is demonstrated that no neutrino oscillations can occur when neutrinos that are non-relativistic in the laboratory frame are involved, except in a strongly mass-degenerate case. We also discuss how this analysis depends on the choice of the Lorentz frame. Our results are for the most part in agreement with Hinchliffe's rule.
Geometric Models of the Relativistic Harmonic Oscillator
Cotaescu, I I
1997-01-01
A family of relativistic geometric models is defined as a generalization of the actual anti-de Sitter (1+1) model of the relativistic harmonic oscillator. It is shown that all these models lead to the usual harmonic oscillator in the non-relativistic limit, even though their relativistic behavior is quite different. Among quantum models we find a set of models with countable energy spectra, and another one having only a finite number of energy levels and in addition a continuous spectrum.
Relativistic and non-relativistic solitons in plasmas
Barman, Satyendra Nath
This thesis entitled as "Relativistic and Non-relativistic Solitons in Plasmas" is the embodiment of a number of investigations related to the formation of ion-acoustic solitary waves in plasmas under various physical situations. The whole work of the thesis is devoted to the studies of solitary waves in cold and warm collisionless magnetized or unmagnetized plasmas with or without relativistic effect. To analyze the formation of solitary waves in all our models of plasmas, we have employed two established methods namely - reductive perturbation method to deduce the Korteweg-de Vries (KdV) equation, the solutions of which represent the important but near exact characteristic concepts of soliton-physics. Next, the pseudopotential method to deduce the energy integral with total nonlinearity in the coupling process for exact characteristic results of solitons has been incorporated. In Chapter 1, a brief description of plasma in nature and laboratory and its generation are outlined elegantly. The nonlinear differential equations to characterize solitary waves and the relevant but important methods of solutions have been mentioned in this chapter. The formation of solitary waves in unmagnetized and magnetized plasmas, and in relativistic plasmas has been described through mathematical entity. Applications of plasmas in different fields are also put forwarded briefly showing its importance. The study of plasmas as they naturally occur in the universe encompasses number of topics including sun's corona, solar wind, planetary magnetospheres, ionospheres, auroras, cosmic rays and radiation. The study of space weather to understand the universe, communications and the activities of weather satellites are some useful areas of space plasma physics. The surface cleaning, sterilization of food and medical appliances, killing of bacteria on various surfaces, destroying of viruses, fungi, spores and plasma coating in industrial instruments ( like computers) are some of the fields
Relativistic Corrections to the Bohr Model of the Atom
Kraft, David W.
1974-01-01
Presents a simple means for extending the Bohr model to include relativistic corrections using a derivation similar to that for the non-relativistic case, except that the relativistic expressions for mass and kinetic energy are employed. (Author/GS)
Magnetogenesis through Relativistic Velocity Shear
Miller, Evan
Magnetic fields at all scales are prevalent in our universe. However, current cosmological models predict that initially the universe was bereft of large-scale fields. Standard magnetohydrodynamics (MHD) does not permit magnetogenesis; in the MHD Faraday's law, the change in magnetic field B depends on B itself. Thus if B is initially zero, it will remain zero for all time. A more accurate physical model is needed to explain the origins of the galactic-scale magnetic fields observed today. In this thesis, I explore two velocity-driven mechanisms for magnetogenesis in 2-fluid plasma. The first is a novel kinematic 'battery' arising from convection of vorticity. A coupling between thermal and plasma oscillations, this non-relativistic mechanism can operate in flows that are incompressible, quasi-neutral and barotropic. The second mechanism results from inclusion of thermal effects in relativistic shear flow instabilities. In such flows, parallel perturbations are ubiquitously unstable at small scales, with growth rates of order with the plasma frequency over a defined range of parameter-space. Of these two processes, instabilities seem far more likely to account for galactic magnetic fields. Stable kinematic effects will, at best, be comparable to an ideal Biermann battery, which is suspected to be orders of magnitude too weak to produce the observed galactic fields. On the other hand, instabilities grow until saturation is reached, a topic that has yet to be explored in detail on cosmological scales. In addition to investigating these magnetogenesis sources, I derive a general dispersion relation for three dimensional, warm, two species plasma with discontinuous shear flow. The mathematics of relativistic plasma, sheared-flow instability and the Biermann battery are also discussed.
Relativistic Plasma Polarizer: Impact of Temperature Anisotropy on Relativistic Transparency
Hazeltine, R. D.; Stark, David J.; Bhattacharjee, Chinmoy; Arefiev, Alexey V.; Toncian, Toma; Mahajan, S. M.
2015-11-01
3D particle-in-cell simulations demonstrate that the enhanced transparency of a relativistically hot plasma is sensitive to how the energy is partitioned between different degrees of freedom. We consider here the simplest problem: the propagation of a low amplitude pulse through a preformed relativistically hot anisotropic electron plasma to explore its intrinsic dielectric properties. We find that: 1) the critical density for propagation depends strongly on the pulse polarization, 2) two plasmas with the same density and average energy per electron can exhibit profoundly different responses to electromagnetic pulses, 3) the anisotropy-driven Weibel instability develops as expected; the timescales of the growth and back reaction (on anisotropy), however, are long enough that sufficient anisotropy persists for the entire duration of the simulation. This plasma can then function as a polarizer or a wave plate to dramatically alter the pulse polarization. This work was supported by the U.S. DOE Contract Nos. DE-FG02-04ER54742 and DE-AC05-06OR23100 (D. J. S.) and NNSA Contract No. DE-FC52-08NA28512.
On the relativistic anisotropic configurations
Shojai, F. [University of Tehran, Department of Physics, Tehran (Iran, Islamic Republic of); Institute for Research in Fundamental Sciences (IPM), Foundations of Physics Group, School of Physics, Tehran (Iran, Islamic Republic of); Kohandel, M. [Alzahra University, Department of Physics and Chemistry, Tehran (Iran, Islamic Republic of); Stepanian, A. [University of Tehran, Department of Physics, Tehran (Iran, Islamic Republic of)
2016-06-15
In this paper we study anisotropic spherical polytropes within the framework of general relativity. Using the anisotropic Tolman-Oppenheimer-Volkov equations, we explore the relativistic anisotropic Lane-Emden equations. We find how the anisotropic pressure affects the boundary conditions of these equations. Also we argue that the behavior of physical quantities near the center of star changes in the presence of anisotropy. For constant density, a class of exact solution is derived with the aid of a new ansatz and its physical properties are discussed. (orig.)
Simple waves in relativistic fluids.
Lyutikov, Maxim
2010-11-01
We consider the Riemann problem for relativistic flows of polytropic fluids and find relations for the flow characteristics. Evolution of physical quantities takes especially simple form for the case of cold magnetized plasmas. We find exact explicit analytical solutions for one-dimensional expansion of magnetized plasma into vacuum, valid for arbitrary magnetization. We also consider expansion into cold unmagnetized external medium both for stationary initial conditions and for initially moving plasma, as well as reflection of rarefaction wave from a wall. We also find self-similar structure of three-dimensional magnetized outflows into vacuum, valid close to the plasma-vacuum interface.
Observation of relativistic antihydrogen atoms
Blanford, Glenn Delfosse, Jr.
1997-09-01
An observation of relativistic antihydrogen atoms is reported in this dissertation. Experiment 862 at Fermi National Accelerator Laboratory observed antihydrogen atoms produced by the interaction of a circulating beam of high momentum (3 production is outlined within. The cross section corresponds to the process where a high momentum antiproton causes e+e/sp- pair creation near a nucleus with the e+ being captured by the antiproton. Antihydrogen is the first atom made exclusively of antimatter to be detected. The observation experiment's results are the first step towards an antihydrogen spectroscopy experiment which would measure the n = 2 Lamb shift and fine structure.
Einstein Toolkit for Relativistic Astrophysics
Collaborative Effort
2011-02-01
The Einstein Toolkit is a collection of software components and tools for simulating and analyzing general relativistic astrophysical systems. Such systems include gravitational wave space-times, collisions of compact objects such as black holes or neutron stars, accretion onto compact objects, core collapse supernovae and Gamma-Ray Bursts. The Einstein Toolkit builds on numerous software efforts in the numerical relativity community including CactusEinstein, Whisky, and Carpet. The Einstein Toolkit currently uses the Cactus Framework as the underlying computational infrastructure that provides large-scale parallelization, general computational components, and a model for collaborative, portable code development.
Density perturbations with relativistic thermodynamics
Maartens, R
1997-01-01
We investigate cosmological density perturbations in a covariant and gauge- invariant formalism, incorporating relativistic causal thermodynamics to give a self-consistent description. The gradient of density inhomogeneities splits covariantly into a scalar part, a rotational vector part that is determined by the vorticity, and a tensor part that describes the shape. We give the evolution equations for these parts in the general dissipative case. Causal thermodynamics gives evolution equations for viswcous stress and heat flux, which are coupled to the density perturbation equation and to the entropy and temperature perturbation equations. We give the full coupled system in the general dissipative case, and simplify the system in certain cases.
Thermodynamics of polarized relativistic matter
Kovtun, Pavel
2016-07-01
We give the free energy of equilibrium relativistic matter subject to external gravitational and electromagnetic fields, to one-derivative order in the gradients of the external fields. The free energy allows for a straightforward derivation of bound currents and bound momenta in equilibrium. At leading order, the energy-momentum tensor admits a simple expression in terms of the polarization tensor. Beyond the leading order, electric and magnetic polarization vectors are intrinsically ambiguous. The physical effects of polarization, such as the correlation between the magneto-vortically induced surface charge and the electro-vortically induced surface current, are not ambiguous.
Thermodynamics of polarized relativistic matter
Kovtun, Pavel
2016-01-01
We give the free energy of equilibrium relativistic matter subject to external gravitational and electromagnetic fields, to one-derivative order in the gradients of the external fields. The free energy allows for a straightforward derivation of bound currents and bound momenta in equilibrium. At leading order, the energy-momentum tensor admits a simple expression in terms of the polarization tensor. Beyond the leading order, electric and magnetic polarization vectors are intrinsically ambiguous. The physical effects of polarization, such as the correlation between the magneto-vortically induced surface charge and the electro-vortically induced surface current, are not ambiguous.
Relativistic solitons and superluminal signals
Maccari, Attilio [Technical Institute ' G. Cardano' , Piazza della Resistenza 1, Monterotondo, Rome 00015 (Italy)]. E-mail: solitone@yahoo.it
2005-02-01
Envelope solitons in the weakly nonlinear Klein-Gordon equation in 1 + 1 dimensions are investigated by the asymptotic perturbation (AP) method. Two different types of solitons are possible according to the properties of the dispersion relation. In the first case, solitons propagate with the group velocity (less than the light speed) of the carrier wave, on the contrary in the second case solitons always move with the group velocity of the carrier wave, but now this velocity is greater than the light speed. Superluminal signals are then possible in classical relativistic nonlinear field equations.
Relativistic suppression of wave packet spreading.
Su, Q; Smetanko, B; Grobe, R
1998-03-30
We investigate numerically the solution of Dirac equation and analytically the Klein-Gordon equation and discuss the relativistic motion of an electron wave packet in the presence of an intense static electric field. In contrast to the predictions of the (non-relativistic) Schroedinger theory, the spreading rate in the field's polarization direction as well as in the transverse directions is reduced.
Magnetism and rotation in relativistic field theory
Mameda, Kazuya; Yamamoto, Arata
2016-09-01
We investigate the analogy between magnetism and rotation in relativistic theory. In nonrelativistic theory, the exact correspondence between magnetism and rotation is established in the presence of an external trapping potential. Based on this, we analyze relativistic rotation under external trapping potentials. A Landau-like quantization is obtained by considering an energy-dependent potential.
Relativistic heavy-ion physics: Experimental overview
Itzhak Tserruya
2003-04-01
The ﬁeld of relativistic heavy-ion physics is reviewed with emphasis on new results and highlights from the ﬁrst run of the relativistic heavy-ion collider at BNL and the 15 year research programme at the super proton synchrotron (SPS) at CERN and the AGS at BNL.
Physico-mathematical foundations of relativistic cosmology
Soares, Domingos
2013-01-01
I briefly present the foundations of relativistic cosmology, which are, General Relativity Theory and the Cosmological Principle. I discuss some relativistic models, namely, "Einstein static universe" and "Friedmann universes". The classical bibliographic references for the relevant tensorial demonstrations are indicated whenever necessary, although the calculations themselves are not shown.
Einstein Never Approved of Relativistic Mass
Hecht, Eugene
2009-01-01
During much of the 20th century it was widely believed that one of the significant insights of special relativity was "relativistic mass." Today there are two schools on that issue: the traditional view that embraces speed-dependent "relativistic mass," and the more modern position that rejects it, maintaining that there is only one mass and it's…
General relativistic Boltzmann equation, I: Covariant treatment
Debbasch, F.; van Leeuwen, W.A.
2009-01-01
This series of two articles aims at dissipating the rather dense haze existing in the present literature around the General Relativistic Boltzmann equation. In this first article, the general relativistic one-particle distribution function in phase space is defined as an average of delta functions.
Critique of Conventional Relativistic Quantum Mechanics.
Fanchi, John R.
1981-01-01
Following an historical sketch of the development of relativistic quantum mechanics, a discussion of the still unresolved difficulties of the currently accepted theories is presented. This review is designed to complement and update the discussion of relativistic quantum mechanics presented in many texts used in college physics courses. (Author/SK)
Lattice Boltzmann equation for relativistic quantum mechanics.
Succi, Sauro
2002-03-15
Relativistic versions of the quantum lattice Boltzmann equation are discussed. It is shown that the inclusion of nonlinear interactions requires the standard collision operator to be replaced by a pair of dynamic fields coupling to the relativistic wave function in a way which can be described by a multicomponent complex lattice Boltzmann equation.
Relativistic corrections to molecular dynamic dipole polarizabilities
Kirpekar, Sheela; Oddershede, Jens; Jensen, Hans Jørgen Aagaard
1995-01-01
Using response function methods we report calculations of the dynamic isotropic polarizability of SnH4 and PbH4 and of the relativistic corrections to it in the random phase approximation and at the correlated multiconfigurational linear response level of approximation. All relativistic corrections...
Relativistic electron beams above thunderclouds
M. Füllekrug
2011-08-01
Full Text Available Non-luminous relativistic electron beams above thunderclouds have been detected by the radio signals of low frequency ∼40–400 kHz which they radiate. The electron beams occur ∼2–9 ms after positive cloud-to-ground lightning discharges at heights between ∼22–72 km above thunderclouds. Intense positive lightning discharges can also cause sprites which occur either above or prior to the electron beam. One electron beam was detected without any luminous sprite which suggests that electron beams may also occur independently of sprites. Numerical simulations show that beams of electrons partially discharge the lightning electric field above thunderclouds and thereby gain a mean energy of ∼7 MeV to transport a total charge of ∼−10 mC upwards. The impulsive current ∼3 × 10^{−3} Am^{−2} associated with relativistic electron beams above thunderclouds is directed downwards and needs to be considered as a novel element of the global atmospheric electric circuit.
Ponderomotive Acceleration by Relativistic Waves
Lau, Calvin; Yeh, Po-Chun; Luk, Onnie; McClenaghan, Joseph; Ebisuzaki, Toshikazu; Tajima, Toshiki
2014-01-01
In the extreme high intensity regime of electromagnetic (EM) waves in plasma, the acceleration process is found to be dominated by the ponderomotive acceleration (PA). While the wakefields driven by the ponderomotive force of the relativistic intensity EM waves are important, they may be overtaken by the PA itself in the extreme high intensity regime when the dimensionless vector potential $a_0$ of the EM waves far exceeds unity. The energy gain by this regime (in 1D) is shown to be (approximately) proportional to $a_0^2$. Before reaching this extreme regime, the coexistence of the PA and the wakefield acceleration (WA) is observed where the wave structures driven by the wakefields show the phenomenon of multiple and folded wave-breakings. Investigated are various signatures of the acceleration processes such as the dependence on the mass ratio for the energy gain as well as the energy spectral features. The relevance to high energy cosmic ray acceleration and to the relativistic laser acceleration is conside...
Single electron relativistic clock interferometer
Bushev, P. A.; Cole, J. H.; Sholokhov, D.; Kukharchyk, N.; Zych, M.
2016-09-01
Although time is one of the fundamental notions in physics, it does not have a unique description. In quantum theory time is a parameter ordering the succession of the probability amplitudes of a quantum system, while according to relativity theory each system experiences in general a different proper time, depending on the system's world line, due to time dilation. It is therefore of fundamental interest to test the notion of time in the regime where both quantum and relativistic effects play a role, for example, when different amplitudes of a single quantum clock experience different magnitudes of time dilation. Here we propose a realization of such an experiment with a single electron in a Penning trap. The clock can be implemented in the electronic spin precession and its time dilation then depends on the radial (cyclotron) state of the electron. We show that coherent manipulation and detection of the electron can be achieved already with present day technology. A single electron in a Penning trap is a technologically ready platform where the notion of time can be probed in a hitherto untested regime, where it requires a relativistic as well as quantum description.
24-Hour Relativistic Bit Commitment
Verbanis, Ephanielle; Martin, Anthony; Houlmann, Raphaël; Boso, Gianluca; Bussières, Félix; Zbinden, Hugo
2016-09-01
Bit commitment is a fundamental cryptographic primitive in which a party wishes to commit a secret bit to another party. Perfect security between mistrustful parties is unfortunately impossible to achieve through the asynchronous exchange of classical and quantum messages. Perfect security can nonetheless be achieved if each party splits into two agents exchanging classical information at times and locations satisfying strict relativistic constraints. A relativistic multiround protocol to achieve this was previously proposed and used to implement a 2-millisecond commitment time. Much longer durations were initially thought to be insecure, but recent theoretical progress showed that this is not so. In this Letter, we report on the implementation of a 24-hour bit commitment solely based on timed high-speed optical communication and fast data processing, with all agents located within the city of Geneva. This duration is more than 6 orders of magnitude longer than before, and we argue that it could be extended to one year and allow much more flexibility on the locations of the agents. Our implementation offers a practical and viable solution for use in applications such as digital signatures, secure voting and honesty-preserving auctions.
Chaos and Maps in Relativistic Dynamical Systems
Horwitz, L P
1999-01-01
The basic work of Zaslavskii et al showed that the classical non-relativistic electromagnetically kicked oscillator can be cast into the form of an iterative map on the phase space; the resulting evolution contains a stochastic flow to unbounded energy. Subsequent studies have formulated the problem in terms of a relativistic charged particle in interaction with the electromagnetic field. We review the structure of the covariant Lorentz force used to study this problem. We show that the Lorentz force equation can be derived as well from the manifestly covariant mechanics of Stueckelberg in the presence of a standard Maxwell field, establishing a connection between these equations and mass shell constraints. We argue that these relativistic generalizations of the problem are intrinsically inaccurate due to an inconsistency in the structure of the relativistic Lorentz force, and show that a reformulation of the relativistic problem, permitting variations (classically) in both the particle mass and the effective...
Relativistic Particles in Clusters of Galaxies
Ensslin, T A
2002-01-01
A brief overview on the theory and observations of relativistic particle populations in clusters of galaxies is given. The following topics are addressed: (i) the diffuse relativistic electron population within the intra-cluster medium (ICM) as seen in the cluster wide radio halos and possibly also seen in the high energy X-ray and extreme ultraviolet excess emissions of some clusters, (ii) the observed confined relativistic electrons within fresh and old radio plasma and their connection to cluster radio relics at cluster merger shock waves, (iii) the relativistic proton population within the ICM, and its observable consequences (if it exists), and (iv) the confined relativistic proton population (if it exists) within radio plasma. The importance of upcoming, sensitive gamma-ray telescopes for this research area is highlighted.
Relativistic gas in a Schwarzschild metric
Kremer, Gilberto M
2013-01-01
A relativistic gas in a Schwarzschild metric is studied within the framework of a relativistic Boltzmann equation in the presence of gravitational fields, where Marle's model for the collision operator of the Boltzmann equation is employed. The transport coefficients of bulk and shear viscosities and thermal conductivity are determined from the Chapman-Enskog method. It is shown that the transport coefficients depend on the gravitational potential. Expressions for the transport coefficients in the presence of weak gravitational fields in the non-relativistic (low temperatures) and ultra-relativistic (high temperatures) limiting cases are given. Apart from the temperature gradient the heat flux has two relativistic terms. The first one, proposed by Eckart, is due to the inertia of energy and represents an isothermal heat flux when matter is accelerated. The other, suggested by Tolman, is proportional to the gravitational potential gradient and indicates that -- in the absence of an acceleration field -- a stat...
Relativistic recursion relations for transition matrix elements
Martínez y Romero, R P; Salas-Brito, A L
2004-01-01
We review some recent results on recursion relations which help evaluating arbitrary non-diagonal, radial hydrogenic matrix elements of $r^\\lambda$ and of $\\beta r^\\lambda$ ($\\beta$ a Dirac matrix) derived in the context of Dirac relativistic quantum mechanics. Similar recursion relations were derived some years ago by Blanchard in the non relativistic limit. Our approach is based on a generalization of the second hypervirial method previously employed in the non-relativistic Schr\\"odinger case. An extension of the relations to the case of two potentials in the so-called unshifted case, but using an arbitrary radial function instead of a power one, is also given. Several important results are obtained as special instances of our recurrence relations, such as a generalization to the relativistic case of the Pasternack-Sternheimer rule. Our results are useful in any atomic or molecular calculation which take into account relativistic corrections.
Kowalski, Karol; Krishnamoorthy, Sriram; Villa, Oreste; Hammond, Jeffrey R.; Govind, Niranjan
2010-04-21
The development of efficient parallel implementations of electronic structure methods enables not only the study of excited states of large molecular systems but also a unique opportunity to assess the role of various correlation effects in describing excitation energies for systems composed of hundreds of electrons. In this article, we discuss the impact of triply excited configurations in Equation-of-Motion Coupled Cluster (EOMCC) formalism. As a benchmark system we chose the fused porphyrin dimer, which is described by the basis set composed of 942 functions and where 270 electrons were correlated in the EOMCC calculations.
Electromagnetic properties of light and heavy baryons in the relativistic quark model
Nicmorus Marinescu, Diana
2007-06-14
One of the main challenges of nowadays low-energy physics remains the description of the internal structure of hadrons, strongly connected to the electromagnetic properties of matter. In this vein, the success of the relativistic quark model in the analysis of the hadron structure constitutes a solid motivation for the study carried out throughout this work. The relativistic quark model is extended to the investigation of static electromagnetic properties of both heavy and light baryons. The bare contributions to the magnetic moments of the single-, double- and triple-heavy baryons are calculated. Moreover, the relativistic quark model allows the study of the electromagnetic properties of the light baryon octet incorporating meson cloud contributions in a perturbative manner. The long disputed values of the multipole ratios E2/M1 and C2/M1 and the electromagnetic form factors of the N{yields}{delta}{gamma} transition are successfully reproduced. The relativistic quark model can be viewed as a quantum field theory approach based on a phenomenological Lagrangian coupling light and heavy baryons to their constituent quarks. In our approach the baryon is a composite object of three constituent quarks, at least in leading order. The effective interaction Lagrangian is written in terms of baryon and constituent quark fields. The effective action preserves Lorentz covariance and gauge invariance. The main ingredients of the model are already introduced at the level of the interaction Lagrangian: the three-quark baryon currents, the Gaussian distribution of the constituent quarks inside the baryon and the compositeness condition which sets an upper limit for the baryon-quark vertex. The S-matrix elements are expressed by a set of Feynman quark-diagrams. The model contains only few parameters, namely, the cut-off parameter of the Gaussian quark distribution and the free quark propagator, which are unambiguously determined from the best fit to the data. The heavy quark limit
Relativistic Electrons in Electric Discharges
Cinar, Deniz
discharges as the source. The “Atmosphere-Space Interactions Monitor” (ASIM) for the International Space Station in 2016, led by DTU Space, and the French microsatellite TARANIS, also with launch in 2016, will identify with certainty the source of TGFs. In preparation for the missions, the Ph.D. project has...... developed a Monte Carlo module of a simulation code to model the formation of avalanches of electrons accelerated to relativistic energies, and the generation of bremsstrahlung through interactions with the neutral atmosphere. The code will be used in the analysis of data from the two space missions. We...... scattering. However, we only explored the properties of the complete number of photons reaching space, not the distribution at speci_c locations as in the case of a satellite. With this reservation we conclude that it is not possible to deduce much information from a satellite measurement of the photons...
Real vs. simulated relativistic jets
Gómez, J L; Agudo, I; Marscher, A P; Jorstad, S G; Aloy, M A
2005-01-01
Intensive VLBI monitoring programs of jets in AGN are showing the existence of intricate emission patterns, such as upstream motions or slow moving and quasi-stationary componentes trailing superluminal features. Relativistic hydrodynamic and emission simulations of jets are in very good agreement with these observations, proving as a powerful tool for the understanding of the physical processes taking place in the jets of AGN, microquasars and GRBs. These simulations show that the variability of the jet emission is the result of a complex combination of phase motions, viewing angle selection effects, and non-linear interactions between perturbations and the underlying jet and/or ambient medium. Both observations and simulations suggest that shock-in-jet models may be an overly simplistic idealization when interpreting the emission structure observed in actual jets.
Causal categories: relativistically interacting processes
Coecke, Bob
2011-01-01
A symmetric monoidal category naturally arises as the mathematical structure that organizes physical systems, processes, and composition thereof, both sequentially and in parallel. This structure admits a purely graphical calculus. This paper is concerned with the encoding of a fixed causal structure within a symmetric monoidal category: causal dependencies will correspond to topological connectedness in the graphical language. We show that correlations, either classical or quantum, force terminality of the tensor unit. We also show that well-definedness of the concept of a global state forces the monoidal product to be only partially defined, which in turn results in a relativistic covariance theorem. Except for these assumptions, at no stage do we assume anything more than purely compositional symmetric-monoidal categorical structure. We cast these two structural results in terms of a mathematical entity, which we call a `causal category'. We provide methods of constructing causal categories, and we study t...
Relativistic effects and quasipotential equations
Ramalho, G; Peña, M T
2002-01-01
We compare the scattering amplitude resulting from the several quasipotential equations for scalar particles. We consider the Blankenbecler-Sugar, Spectator, Thompson, Erkelenz-Holinde and Equal-Time equations, which were solved numerically without decomposition into partial waves. We analyze both negative-energy state components of the propagators and retardation effects. We found that the scattering solutions of the Spectator and the Equal-Time equations are very close to the nonrelativistic solution even at high energies. The overall relativistic effect increases with the energy. The width of the band for the relative uncertainty in the real part of the scattering $T$ matrix, due to different dynamical equations, is largest for backward-scattering angles where it can be as large as 40%.
Relativistic heavy-ion collisions
Bhalerao, Rajeev S
2014-01-01
The field of relativistic heavy-ion collisions is introduced to the high-energy physics students with no prior knowledge in this area. The emphasis is on the two most important observables, namely the azimuthal collective flow and jet quenching, and on the role fluid dynamics plays in the interpretation of the data. Other important observables described briefly are constituent quark number scaling, ratios of particle abundances, strangeness enhancement, and sequential melting of heavy quarkonia. Comparison is made of some of the basic heavy-ion results obtained at LHC with those obtained at RHIC. Initial findings at LHC which seem to be in apparent conflict with the accumulated RHIC data are highlighted.
General relativity and relativistic astrophysics
Mukhopadhyay, Banibrata
2016-01-01
Einstein established the theory of general relativity and the corresponding field equation in 1915 and its vacuum solutions were obtained by Schwarzschild and Kerr for, respectively, static and rotating black holes, in 1916 and 1963, respectively. They are, however, still playing an indispensable role, even after 100 years of their original discovery, to explain high energy astrophysical phenomena. Application of the solutions of Einstein's equation to resolve astrophysical phenomena has formed an important branch, namely relativistic astrophysics. I devote this article to enlightening some of the current astrophysical problems based on general relativity. However, there seem to be some issues with regard to explaining certain astrophysical phenomena based on Einstein's theory alone. I show that Einstein's theory and its modified form, both are necessary to explain modern astrophysical processes, in particular, those related to compact objects.
In search of relativistic time
Lachieze-Rey, Marc
2013-01-01
This paper explores the status of some notions which are usually associated to time, like datations, chronology, durations, causality, cosmic time and time functions in the Einsteinian relativistic theories. It shows how, even if some of these notions do exist in the theory or for some particular solution of it, they appear usually in mutual conflict: they cannot be synthesized coherently, and this is interpreted as the impossibility to construct a common entity which could be called time. This contrasts with the case in Newtonian physics where such a synthesis precisely constitutes Newtonian time. After an illustration by comparing the status of time in Einsteinian physics with that of the vertical direction in Newtonian physics, I will conclude that there is no pertinent notion of time in Einsteinian theories.
Playing relativistic billiards beyond graphene
Sadurni, E [Institut fuer Quantenphysik, Ulm Universitaet, Albert-Einstein Allee 11, 89081 Ulm (Germany); Seligman, T H [Centro Internacional de Ciencias A.C., Apartado Postal 6-101 C.P. 62131 Cuernavaca, Mor. (Mexico); Mortessagne, F, E-mail: esadurni@uni-ulm.d, E-mail: seligman@fis.unam.m, E-mail: fabrice.mortessagne@unice.f [Laboratoire de Physique de la Matiere Condensee, Universite de Nice-Sophia Antipolis, CNRS, UMR 6622 Parc Valrose, 06108 Nice cedex 2 (France)
2010-05-15
The possibility of using hexagonal structures in general, and graphene in particular, to emulate the Dirac equation is the topic under consideration here. We show that Dirac oscillators with or without rest mass can be emulated by distorting a tight-binding model on a hexagonal structure. In the quest to make a toy model for such relativistic equations, we first show that a hexagonal lattice of attractive potential wells would be a good candidate. Firstly, we consider the corresponding one-dimensional (1D) model giving rise to a 1D Dirac oscillator and then construct explicitly the deformations needed in the 2D case. Finally, we discuss how such a model can be implemented as an electromagnetic billiard using arrays of dielectric resonators between two conducting plates that ensure evanescent modes outside the resonators for transversal electric modes, and we describe a feasible experimental setup.
Playing relativistic billiards beyond graphene
Sadurní, E.; Seligman, T. H.; Mortessagne, F.
2010-05-01
The possibility of using hexagonal structures in general, and graphene in particular, to emulate the Dirac equation is the topic under consideration here. We show that Dirac oscillators with or without rest mass can be emulated by distorting a tight-binding model on a hexagonal structure. In the quest to make a toy model for such relativistic equations, we first show that a hexagonal lattice of attractive potential wells would be a good candidate. Firstly, we consider the corresponding one-dimensional (1D) model giving rise to a 1D Dirac oscillator and then construct explicitly the deformations needed in the 2D case. Finally, we discuss how such a model can be implemented as an electromagnetic billiard using arrays of dielectric resonators between two conducting plates that ensure evanescent modes outside the resonators for transversal electric modes, and we describe a feasible experimental setup.
Playing relativistic billiards beyond graphene
Sadurni, Emerson; Mortessagne, Fabrice
2010-01-01
The possibility of using hexagonal structures in general and graphene in particular to emulate the Dirac equation is the basis of our considerations. We show that Dirac oscillators with or without restmass can be emulated by distorting a tight binding model on a hexagonal structure. In a quest to make a toy model for such relativistic equations we first show that a hexagonal lattice of attractive potential wells would be a good candidate. First we consider the corresponding one-dimensional model giving rise to a one-dimensional Dirac oscillator, and then construct explicitly the deformations needed in the two-dimensional case. Finally we discuss, how such a model can be implemented as an electromagnetic billiard using arrays of dielectric resonators between two conducting plates that ensure evanescent modes outside the resonators for transversal electric modes, and describe an appropriate experimental setup.
Relativistic Kinetic Theory: An Introduction
Sarbach, Olivier
2013-01-01
We present a brief introduction to the relativistic kinetic theory of gases with emphasis on the underlying geometric and Hamiltonian structure of the theory. Our formalism starts with a discussion on the tangent bundle of a Lorentzian manifold of arbitrary dimension. Next, we introduce the Poincare one-form on this bundle, from which the symplectic form and a volume form are constructed. Then, we define an appropriate Hamiltonian on the bundle which, together with the symplectic form yields the Liouville vector field. The corresponding flow, when projected onto the base manifold, generates geodesic motion. Whenever the flow is restricted to energy surfaces corresponding to a negative value of the Hamiltonian, its projection describes a family of future-directed timelike geodesics. A collisionless gas is described by a distribution function on such an energy surface, satisfying the Liouville equation. Fibre integrals of the distribution function determine the particle current density and the stress-energy ten...
Some Surprises in Relativistic Gravity
Santos, N O
2016-01-01
General Relativity has had tremendous success both on the theoretical and the experimental fronts for over a century now. However, the contents of the theory are far from exhausted. Only very recently, with the detection of gravitational waves from colliding black holes, we have started probing the behavior of gravity in the strongly non-linear regime. Even today, the studies of black holes keep revealing more and more paradoxes and bizarre results. In this paper, inspired by David Hilbert's startling observation, we show that, contrary to the conventional wisdom, a freely falling test particle feels gravitational repulsion by a black hole as seen by the asymptotic observer. We dig deeper into this surprising behavior of relativistic gravity and offer some explanations.
Thermodynamic Laws and Equipartition Theorem in Relativistic Brownian Motion
Koide, T.; Kodama, T.
2011-01-01
We extend the stochastic energetics to a relativistic system. The thermodynamic laws and equipartition theorem are discussed for a relativistic Brownian particle and the first and the second law of thermodynamics in this formalism are derived. The relation between the relativistic equipartition relation and the rate of heat transfer is discussed in the relativistic case together with the nature of the noise term.
Thermodynamic laws and equipartition theorem in relativistic Brownian motion.
Koide, T; Kodama, T
2011-06-01
We extend the stochastic energetics to a relativistic system. The thermodynamic laws and equipartition theorem are discussed for a relativistic Brownian particle and the first and the second law of thermodynamics in this formalism are derived. The relation between the relativistic equipartition relation and the rate of heat transfer is discussed in the relativistic case together with the nature of the noise term.
Holographic Aspects of a Relativistic Nonconformal Theory
Chanyong Park
2013-01-01
Full Text Available We study a general D-dimensional Schwarzschild-type black brane solution of the Einstein-dilaton theory and derive, by using the holographic renormalization, its thermodynamics consistent with the geometric results. Using the membrane paradigm, we calculate the several hydrodynamic transport coefficients and compare them with the results obtained by the Kubo formula, which shows the self-consistency of the gauge/gravity duality in the relativistic nonconformal theory. In order to understand more about the relativistic non-conformal theory, we further investigate the binding energy, drag force, and holographic entanglement entropy of the relativistic non-conformal theory.
Relativistic MHD with Adaptive Mesh Refinement
Anderson, M; Liebling, S L; Neilsen, D; Anderson, Matthew; Hirschmann, Eric; Liebling, Steven L.; Neilsen, David
2006-01-01
We solve the relativistic magnetohydrodynamics (MHD) equations using a finite difference Convex ENO method (CENO) in 3+1 dimensions within a distributed parallel adaptive mesh refinement (AMR) infrastructure. In flat space we examine a Balsara blast wave problem along with a spherical blast wave and a relativistic rotor test both with unigrid and AMR simulations. The AMR simulations substantially improve performance while reproducing the resolution equivalent unigrid simulation results. We also investigate the impact of hyperbolic divergence cleaning for the spherical blast wave and relativistic rotor. We include unigrid and mesh refinement parallel performance measurements for the spherical blast wave.
Relativistic Electron Experiment for the Undergraduate Laboratory
Marvel, Robert E
2011-01-01
We have developed an undergraduate laboratory experiment to make independent measurements of the momentum and kinetic energy of relativistic electrons from a \\beta -source. The momentum measurements are made with a magnetic spectrometer and a silicon surface-barrier detector is used to measure the kinetic energy. A plot of the kinetic energy as a function of momentum compared to the classical and relativistic predictions clearly shows the relativistic nature of the electrons. Accurate values for the rest mass of the electron and the speed of light are also extracted from the data.
DYNAMICS OF RELATIVISTIC FLUID FOR COMPRESSIBLE GAS
无
2011-01-01
In this paper the relativistic fluid dynamics for compressible gas is studied.We show that the strict convexity of the negative thermodynamical entropy preserves invariant under the Lorentz transformation if and only if the local speed of sound in this gas is strictly less than that of light in the vacuum.A symmetric form for the equations of relativistic hydrodynamics is presented,and thus the local classical solutions to these equations can be deduced.At last,the non-relativistic limits of these local cla...
Pireaux, S
2008-01-01
The Relativistic Motion Integrator (RMI) consists in integrating numerically the EXACT relativistic equations of motion, with respect to the appropriate gravitational metric, instead of Newtonian equations plus relativistic corrections. The aim of the present paper is to validate the method, and to illustrate how RMI can be used for space missions to produce relativistic ephemerides of satellites. Indeed, nowadays, relativistic effects have to be taken into account, and comparing a RMI ephemeris with a classical keplerian one helps to quantify such effects. LISA is a relevant example to use RMI. This mission is an interferometer formed by three spacecraft which aims at the detection of gravitational waves. Precise ephemerides of LISA spacecraft are needed not only for the sake of the orbitography but also to compute the photon flight time in laser links between spacecraft, required in LISA data pre-processing in order to reach the gravitational wave detection level. Relativistic effects in LISA orbitography n...
Relativistic elastic differential cross sections for equal mass nuclei
C.M. Werneth
2015-10-01
Full Text Available The effects of relativistic kinematics are studied for nuclear collisions of equal mass nuclei. It is found that the relativistic and non-relativistic elastic scattering amplitudes are nearly indistinguishable, and, hence, the relativistic and non-relativistic differential cross sections become indistinguishable. These results are explained by analyzing the Lippmann–Schwinger equation with the first order optical potential that was employed in the calculation.
Relativistic elastic differential cross sections for equal mass nuclei
Werneth, C.M., E-mail: charles.m.werneth@nasa.gov [NASA Langley Research Center, 2 West Reid Street, Hampton, VA 23681 (United States); Maung, K.M.; Ford, W.P. [The University of Southern Mississippi, 118 College Drive, Box 5046, Hattiesburg, MS 39406 (United States)
2015-10-07
The effects of relativistic kinematics are studied for nuclear collisions of equal mass nuclei. It is found that the relativistic and non-relativistic elastic scattering amplitudes are nearly indistinguishable, and, hence, the relativistic and non-relativistic differential cross sections become indistinguishable. These results are explained by analyzing the Lippmann–Schwinger equation with the first order optical potential that was employed in the calculation.
Artru, X. [Inst. de Physique Nucleaire, Lyon-1 Univ., 69 - Villeurbanne (France); Collaboration: IPN-Lyon, IRMM (Gell), LURE (Orsay); Collaboration: IPN-Lyon, LAL and IEF (Orsay), HIP (Helsinki), INFN (Frascati, Milan)
1998-12-31
We have studied different effects related to electromagnetic interaction of relativistic electrons in matter and investigated their use in beam profile measurements. (authors) 4 refs. Short communication
Clumps in large scale relativistic jets
Tavecchio, F; Celotti, A
2003-01-01
The relatively intense X-ray emission from large scale (tens to hundreds kpc) jets discovered with Chandra likely implies that jets (at least in powerful quasars) are still relativistic at that distances from the active nucleus. In this case the emission is due to Compton scattering off seed photons provided by the Cosmic Microwave Background, and this on one hand permits to have magnetic fields close to equipartition with the emitting particles, and on the other hand minimizes the requirements about the total power carried by the jet. The emission comes from compact (kpc scale) knots, and we here investigate what we can predict about the possible emission between the bright knots. This is motivated by the fact that bulk relativistic motion makes Compton scattering off the CMB photons efficient even when electrons are cold or mildly relativistic in the comoving frame. This implies relatively long cooling times, dominated by adiabatic losses. Therefore the relativistically moving plasma can emit, by Compton sc...
General relativistic corrections and non-Gaussianity
Villa, Eleonora; Matarrese, Sabino
2014-01-01
General relativistic cosmology cannot be reduced to linear relativistic perturbations superposed on an isotropic and homogeneous (Friedmann-Robertson-Walker) background, even though such a simple scheme has been successfully applied to analyse a large variety of phenomena (such as Cosmic Microwave Background primary anisotropies, matter clustering on large scales, weak gravitational lensing, etc.). The general idea of going beyond this simple paradigm is what characterises most of the efforts made in recent years: the study of second and higher-order cosmological perturbations including all general relativistic contributions -- also in connection with primordial non-Gaussianities -- the idea of defining large-scale structure observables directly from a general relativistic perspective, the various attempts to go beyond the Newtonian approximation in the study of non-linear gravitational dynamics, by using e.g., Post-Newtonian treatments, are all examples of this general trend. Here we summarise some of these ...
Relativistic Thermodynamics: A Modern 4-Vector Approach
J. Güémez
2011-01-01
Full Text Available Using the Minkowski relativistic 4-vector formalism, based on Einstein's equation, and the relativistic thermodynamics asynchronous formulation (Grøn (1973, the isothermal compression of an ideal gas is analyzed, considering an electromagnetic origin for forces applied to it. This treatment is similar to the description previously developed by Van Kampen (van Kampen (1969 and Hamity (Hamity (1969. In this relativistic framework Mechanics and Thermodynamics merge in the first law of relativistic thermodynamics expressed, using 4-vector notation, such as ΔUμ = Wμ + Qμ, in Lorentz covariant formulation, which, with the covariant formalism for electromagnetic forces, constitutes a complete Lorentz covariant formulation for classical physics.
Relativistic effect of spin and pseudospin symmetries
Chen, Shou-Wan
2012-01-01
Dirac Hamiltonian is scaled in the atomic units $\\hbar =m=1$, which allows us to take the non-relativistic limit by setting the Compton wavelength $% \\lambda \\rightarrow 0 $. The evolutions of the spin and pseudospin symmetries towards the non-relativistic limit are investigated by solving the Dirac equation with the parameter $\\lambda$. With $\\lambda$ transformation from the original Compton wavelength to 0, the spin splittings decrease monotonously in all spin doublets, and the pseudospin splittings increase in several pseudospin doublets, no change, or even reduce in several other pseudospin doublets. The various energy splitting behaviors of both the spin and pseudospin doublets with $\\lambda$ are well explained by the perturbation calculations of Dirac Hamiltonian in the present units. It indicates that the origin of spin symmetry is entirely due to the relativistic effect, while the origin of pseudospin symmetry cannot be uniquely attributed to the relativistic effect.
Relativistic calculations of coalescing binary neutron stars
Joshua Faber; Phillippe Grandclément; Frederic Rasio
2004-10-01
We have designed and tested a new relativistic Lagrangian hydrodynamics code, which treats gravity in the conformally flat approximation to general relativity. We have tested the resulting code extensively, finding that it performs well for calculations of equilibrium single-star models, collapsing relativistic dust clouds, and quasi-circular orbits of equilibrium solutions. By adding a radiation reaction treatment, we compute the full evolution of a coalescing binary neutron star system. We find that the amount of mass ejected from the system, much less than a per cent, is greatly reduced by the inclusion of relativistic gravitation. The gravity wave energy spectrum shows a clear divergence away from the Newtonian point-mass form, consistent with the form derived from relativistic quasi-equilibrium fluid sequences.
Non-Newtonian Properties of Relativistic Fluids
Koide, Tomoi
2010-01-01
We show that relativistic fluids behave as non-Newtonian fluids. First, we discuss the problem of acausal propagation in the diffusion equation and introduce the modified Maxwell-Cattaneo-Vernotte (MCV) equation. By using the modified MCV equation, we obtain the causal dissipative relativistic (CDR) fluid dynamics, where unphysical propagation with infinite velocity does not exist. We further show that the problems of the violation of causality and instability are intimately related, and the relativistic Navier-Stokes equation is inadequate as the theory of relativistic fluids. Finally, the new microscopic formula to calculate the transport coefficients of the CDR fluid dynamics is discussed. The result of the microscopic formula is consistent with that of the Boltzmann equation, i.e., Grad's moment method.
Energy spectra in relativistic electron precipitation events.
Rosenberg, T. J.; Lanzerotti, L. J.; Bailey, D. K.; Pierson, J. D.
1972-01-01
Two events in August 1967, categorized as relativistic electron precipitation (REP) events by their effect on VHF transmissions propagated via the forward-scatter mode, have been examined with regard to the energy spectra of trapped and precipitated electrons. These two substorm-associated events August 11 and August 25 differ with respect to the relativistic, trapped electron population at synchronous altitude; in the August 25 event there was a nonadiabatic enhancement of relativistic (greater than 400 keV) electrons, while in the August 11 event no relativistic electrons were produced. In both events electron spectra deduced from bremsstrahlung measurements (made on a field line close to that of the satellite) had approximately the same e-folding energies as the trapped electron enhancements. However, the spectrum of electrons in the August 25 event was significantly harder than the spectrum in the event of August 11.
Relativistic Effects at the Freshman Level.
Banna, M. Salim
1985-01-01
Summarizes the content of a lecture in which relativistic effects in chemistry are introduced through a calculation that illustrates these effects on the s and p electrons and that can be verified by photoelectron spectroscopy data. (JN)
Star Products for Relativistic Quantum Mechanics
Henselder, P.
2007-01-01
The star product formalism has proved to be an alternative formulation for nonrelativistic quantum mechanics. We want introduce here a covariant star product in order to extend the star product formalism to relativistic quantum mechanics in the proper time formulation.
Relabeling symmetry in relativistic fluids and plasmas
Kawazura, Yohei; Fukumoto, Yasuhide
2014-01-01
The conservation of the recently formulated relativistic canonical helicity [Yoshida Z, Kawazura Y, and Yokoyama T 2014 J. Math. Phys. 55 043101] is derived from Noether's theorem by constructing an action principle on the relativistic Lagrangian coordinates (we obtain general cross helicities that include the helicity of the canonical vorticity). The conservation law is, then, explained by the relabeling symmetry pertinent to the Lagrangian label of fluid elements. Upon Eulerianizing the Noether current, the purely spatial volume integral on the Lagrangian coordinates is mapped to a space-time mixed three-dimensional integral on the four-dimensional Eulerian coordinates. The relativistic conservation law in the Eulerian coordinates is no longer represented by any divergence-free current; hence, it is not adequate to regard the relativistic helicity (represented by the Eulerian variables) as a Noether charge, and this stands the reason why the "conventional helicity" is no longer a constant of motion. We have...
Relativistic diffusion equation from stochastic quantization
Kazinski, P O
2007-01-01
The new scheme of stochastic quantization is proposed. This quantization procedure is equivalent to the deformation of an algebra of observables in the manner of deformation quantization with an imaginary deformation parameter (the Planck constant). We apply this method to the models of nonrelativistic and relativistic particles interacting with an electromagnetic field. In the first case we establish the equivalence of such a quantization to the Fokker-Planck equation with a special force. The application of the proposed quantization procedure to the model of a relativistic particle results in a relativistic generalization of the Fokker-Planck equation in the coordinate space, which in the absence of the electromagnetic field reduces to the relativistic diffusion (heat) equation. The stationary probability distribution functions for a stochastically quantized particle diffusing under a barrier and a particle in the potential of a harmonic oscillator are derived.
Relativistic Langevin equation for runaway electrons
Mier, J. A.; Martin-Solis, J. R.; Sanchez, R.
2016-10-01
The Langevin approach to the kinetics of a collisional plasma is developed for relativistic electrons such as runaway electrons in tokamak plasmas. In this work, we consider Coulomb collisions between very fast, relativistic electrons and a relatively cool, thermal background plasma. The model is developed using the stochastic equivalence of the Fokker-Planck and Langevin equations. The resulting Langevin model equation for relativistic electrons is an stochastic differential equation, amenable to numerical simulations by means of Monte-Carlo type codes. Results of the simulations will be presented and compared with the non-relativistic Langevin equation for RE electrons used in the past. Supported by MINECO (Spain), Projects ENE2012-31753, ENE2015-66444-R.
Solutions of relativistic radial quasipotential equations
Minh, V.X.; Kadyshevskii, V.G.; Zhidkov, E.P.
1985-11-01
A systematic approach to the investigation of relativistic radial quasipotential equations is developed. The quasipotential equations can be interpreted either as linear equations in finite differences of fourth and second orders, respectively, or as differential equations of infinite order.
Spin, localization and uncertainty of relativistic fermions
Céleri, Lucas C; Terno, Daniel R
2016-01-01
We describe relations between several relativistic spin observables and derive a Lorentz-invariant characteristic of a reduced spin density matrix. A relativistic position operator that satisfies all the properties of its non-relativistic analogue does not exist. Instead we propose two causality-preserving positive operator-valued measures (POVM) that are based on projections onto one-particle and antiparticle spaces, and on the normalized energy density. They predict identical expectation values for position. The variances differ by less than a quarter of the squared de Broglie wavelength and coincide in the non-relativistic limit. Since the resulting statistical moment operators are not canonical conjugates of momentum, the Heisenberg uncertainty relations need not hold. Indeed, the energy density POVM leads to a lower uncertainty. We reformulate the standard equations of the spin dynamics by explicitly considering the charge-independent acceleration, allowing a consistent treatment of backreaction and incl...
Relativistic Model for two-band Superconductivity
Ohsaku, Tadafumi
2003-01-01
To understand the superconductivity in MgB2, several two-band models of superconductivity were proposed. In this paper, by using the relativistic fermion model, we clearize the effect of the lower band in the superconductivity.
On Lorentz invariants in relativistic magnetic reconnection
Yang, Shu-Di; Wang, Xiao-Gang
2016-08-01
Lorentz invariants whose nonrelativistic correspondences play important roles in magnetic reconnection are discussed in this paper. Particularly, the relativistic invariant of the magnetic reconnection rate is defined and investigated in a covariant two-fluid model. Certain Lorentz covariant representations for energy conversion and magnetic structures in reconnection processes are also investigated. Furthermore, relativistic measures for topological features of reconnection sites, particularly magnetic nulls and separatrices, are analyzed.
On the convexity of Relativistic Hydrodynamics
Ibáñez, José María; Martí, José María; Miralles, Juan Antonio; 10.1088/0264-9381/30/5/057002
2013-01-01
The relativistic hydrodynamic system of equations for a perfect fluid obeying a causal equation of state is hyperbolic (Anile 1989 {\\it Relativistic Fluids and Magneto-Fluids} (Cambridge: Cambridge University Press)). In this report, we derive the conditions for this system to be convex in terms of the fundamental derivative of the equation of state (Menikoff and Plohr 1989 {\\it Rev. Mod. Phys.} {\\bf 61} 75). The classical limit is recovered.
Benedicks effect in a relativistic simple fluid
Garcia-Perciante, A L; Garcia-Colin, L S
2013-01-01
According to standard thermophysical theories, cross effects are mostly present in multicomponent systems. In this paper we show that for relativistic fluids an electric field generates a heat flux even in the single component case. In the non-relativistic limit the effect vanishes and Fourier's law is recovered. This result is novel and may have applications in the transport properties of very hot plasmas.
New Developments in Relativistic Viscous Hydrodynamics
Romatschke, Paul
2009-01-01
Starting with a brief introduction into the basics of relativistic fluid dynamics, I discuss our current knowledge of a relativistic theory of fluid dynamics in the presence of (mostly shear) viscosity. Derivations based on the generalized second law of thermodynamics, kinetic theory, and a complete second-order gradient expansion are reviewed. The resulting fluid dynamic equations are shown to be consistent for all these derivations, when properly accounting for the respective region of appl...
Limits and Signatures of Relativistic Spaceflight
Yurtsever, Ulvi
2015-01-01
While special relativity imposes an absolute speed limit at the speed of light, our Universe is not empty Minkowski spacetime. The constituents that fill the interstellar/intergalactic vacuum, including the cosmic microwave background photons, impose a lower speed limit on any object travelling at relativistic velocities. Scattering of cosmic microwave phtotons from an ultra-relativistic object may create radiation with a characteristic signature allowing the detection of such objects at large distances.
Chiral quark model with relativistic kinematics
Garcilazo, H
2003-01-01
The non-strange baryon spectrum is studied within a three-body model that incorporates relativistic kinematics. We found that the combined effect of relativistic kinematics together with the pion exchange between quarks is able to reverse the order of the first positive- and negative-parity nucleon excited states as observed experimentally. Including the chiral partner of the pion (the $\\sigma$ meson) leads to an overall good description of the spectrum.
Relativistic diffusive motion in random electromagnetic fields
Haba, Z, E-mail: zhab@ift.uni.wroc.pl [Institute of Theoretical Physics, University of Wroclaw, 50-204 Wroclaw, Plac Maxa Borna 9 (Poland)
2011-08-19
We show that the relativistic dynamics in a Gaussian random electromagnetic field can be approximated by the relativistic diffusion of Schay and Dudley. Lorentz invariant dynamics in the proper time leads to the diffusion in the proper time. The dynamics in the laboratory time gives the diffusive transport equation corresponding to the Juettner equilibrium at the inverse temperature {beta}{sup -1} = mc{sup 2}. The diffusion constant is expressed by the field strength correlation function (Kubo's formula).
Convexity and symmetrization in relativistic theories
Ruggeri, T.
1990-09-01
There is a strong motivation for the desire to have symmetric hyperbolic field equations in thermodynamics, because they guarantee well-posedness of Cauchy problems. A generic quasi-linear first order system of balance laws — in the non-relativistic case — can be shown to be symmetric hyperbolic, if the entropy density is concave with respect to the variables. In relativistic thermodynamics this is not so. This paper shows that there exists a scalar quantity in relativistic thermodynamics whose concavity guarantees a symmetric hyperbolic system. But that quantity — we call it —bar h — is not the entropy, although it is closely related to it. It is formed by contracting the entropy flux vector — ha with a privileged time-like congruencebar ξ _α . It is also shown that the convexity of h plus the requirement that all speeds be smaller than the speed of light c provide symmetric hyperbolic field equations for all choices of the direction of time. At this level of generality the physical meaning of —h is unknown. However, in many circumstances it is equal to the entropy. This is so, of course, in the non-relativistic limit but also in the non-dissipative relativistic fluid and even in relativistic extended thermodynamics for a non-degenerate gas.
The relativistic geoid: redshift and acceleration potential
Philipp, Dennis; Lämmerzahl, Claus; Puetzfeld, Dirk; Hackmann, Eva; Perlick, Volker
2017-04-01
We construct a relativistic geoid based on a time-independent redshift potential, which foliates the spacetime into isochronometric surfaces. This relativistic potential coincides with the acceleration potential for isometric congruences. We show that the a- and u- geoid, defined in a post-Newtonian framework, coincide also in a more general setup. Known Newtonian and post-Newtonian results are recovered in the respective limits. Our approach offers a relativistic definition of the Earth's geoid as well as a description of the Earth itself (or observers on its surface) in terms of an isometric congruence. Being fully relativistic, this notion of a geoid can also be applied to other compact objects such as neutron stars. By definition, this relativistic geoid can be determined by a congruence of Killing observers equipped with standard clocks by comparing their frequencies as well as by measuring accelerations of objects that follow the congruence. The redshift potential gives the correct result also for frequency comparison through optical fiber links as long as the fiber is at rest w.r.t. the congruence. We give explicit expressions for the relativistic geoid in the Kerr spacetime and the Weyl class of spacetimes. To investigate the influence of higher order mass multipole moments we compare the results for the Schwarzschild case to those obtained for the Erez-Rosen and q-metric spacetimes.
Safronova, M S; Derevianko, S A
1999-01-01
Removal energies and hyperfine constants of the lowest four $ns, np_{1/2}$ and $np_{3/2}$ states in Na, K, Rb and Cs are calculated; removal energies of the n=7--10 states and hyperfine constants of the n=7 and 8 states in Fr are also calculated. The calculations are based on the relativistic single-double (SD) approximation in which single and double excitations of Dirac-Hartree-Fock (DHF) wave functions are included to all-orders in perturbation theory. Using SD wave functions, accurate values of removal energies, electric-dipole matrix elements and static polarizabilities are obtained, however, SD wave functions give poor values of magnetic-dipole hyperfine constants for heavy atoms. To obtain accurate values of hyperfine constants for heavy atoms, we include triple excitations partially in the wave functions. The present calculations provide the basis for reevaluating PNC amplitudes in Cs and Fr.
Investigation of relativistic runaway electrons
Jaspers, R.; Lopes Cardozo, N.J.; Schueller, F.C. [FOM-Instituut voor Plasmafysica, Rijnhuizen (Netherlands); Finken, K.H.; Mank, G.; Hoenen, F. [Forschungszentrum Juelich GmbH (Germany). Inst. fuer Plasmaphysik; Boedo, J. [California Univ., Los Angeles, CA (United States). Inst. of Plasma and Fusion Research
1993-12-31
The runaway generation during disruptions is regarded as a serious problem in future tokamak devices. The number and the high energy of these runaways can lead to considerable damage of wall components. In the TEXTOR tokamak (R{sub 0}=1.75 m, a=0.46 m; I{sub p}=350 kA, B{sub t}=2.25T, flat top time {approx_equal}2 s), low density discharges (n{sub e} < 1x10{sup 19} m{sup -3}) are analyzed to study the creation mechanism and the energy increase of the runaways. This is mainly done by the synchrotron radiation emitted by highly relativistic runaways (> 20 MeV). The general features of this synchrotron radiation will be described in Sect.2. In Sect.3 the creation rate of runaways is derived from this radiation. An intriguing observation made at the end of low density ohmic discharges is a fast increase in the pitch angle (i.e. the ratio of perpendicular to parallel velocity) from the runaways on a time scale of less than 65 {mu}s. This phenomenon is discussed in Sect.4. Finally some conclusions will be drawn on the implications these results have for future tokamak operation. (author) 4 refs., 3 figs.
Causal Categories: Relativistically Interacting Processes
Coecke, Bob; Lal, Raymond
2013-04-01
A symmetric monoidal category naturally arises as the mathematical structure that organizes physical systems, processes, and composition thereof, both sequentially and in parallel. This structure admits a purely graphical calculus. This paper is concerned with the encoding of a fixed causal structure within a symmetric monoidal category: causal dependencies will correspond to topological connectedness in the graphical language. We show that correlations, either classical or quantum, force terminality of the tensor unit. We also show that well-definedness of the concept of a global state forces the monoidal product to be only partially defined, which in turn results in a relativistic covariance theorem. Except for these assumptions, at no stage do we assume anything more than purely compositional symmetric-monoidal categorical structure. We cast these two structural results in terms of a mathematical entity, which we call a causal category. We provide methods of constructing causal categories, and we study the consequences of these methods for the general framework of categorical quantum mechanics.
Observation of relativistic antihydrogen atoms
Blanford, Glenn DelFosse
1998-01-01
An observation of relativistic antihydrogen atoms is reported in this dissertation. Experiment 862 at Fermi National Accelerator Laboratory observed antihydrogen atoms produced by the interaction of a circulating beam of high momentum (3 < p < 9 GeV/c) antiprotons and a jet of molecular hydrogen gas. Since the neutral antihydrogen does not bend in the antiproton source magnets, the detectors could be located far from the interaction point on a beamline tangent to the storage ring. The detection of the antihydrogen is accomplished by ionizing the atoms far from the interaction point. The positron is deflected by a magnetic spectrometer and detected, as are the back to back photons resulting from its annihilation. The antiproton travels a distance long enough for its momentum and time of flight to be measured accurately. A statistically significant sample of 101 antihydrogen atoms has been observed. A measurement of the cross section for {bar H}{sup 0} production is outlined within. The cross section corresponds to the process where a high momentum antiproton causes e{sup +} e{sup -} pair creation near a nucleus with the e{sup +} being captured by the antiproton. Antihydrogen is the first atom made exclusively of antimatter to be detected. The observation experiment's results are the first step towards an antihydrogen spectroscopy experiment which would measure the n = 2 Lamb shift and fine structure.
The Relativistic Heavy Ion Collider
Fischer, Wolfram
The Relativistic Heavy Ion Collider (RHIC), shown in Fig. 1, was build to study the interactions of quarks and gluons at high energies [Harrison, Ludlam and Ozaki (2003)]. The theory of Quantum Chromodynamics (QCD) describes these interactions. One of the main goals for the RHIC experiments was the creation and study of the Quark-Gluon Plasma (QGP), which was expected to be formed after the collision of heavy ions at a temperature of approximately 2 trillion kelvin (or equivalently an energy of 150 MeV). The QGP is the substance which existed only a few microseconds after the Big Bang. The QGP was anticipated to be weakly interacting like a gas but turned out to be strongly interacting and more like a liquid. Among its unusual properties is its extremely low viscosity [Auerbach and Schlomo (2009)], which makes the QGP the substance closest to a perfect liquid known to date. The QGP is opaque to moderate energy quarks and gluons leading to a phenomenon called jet quenching, where of a jet and its recoil jet only one is observable and the other suppressed after traversing and interacting with the QGP [Jacak and Müller (2012)]...
BIRKHOFF'S EQUATIONS AND GEOMETRICAL THEORY OF ROTATIONAL RELATIVISTIC SYSTEM
LUO SHAO-KAI; CHEN XIANG-WEI; FU JING-LI
2001-01-01
The Birkhoffian and Birkhoff's functions of a rotational relativistic system are constructed, the Pfaff action of rotational relativistic system is defined, the Pfaff-Birkhoff principle of a rotational relativistic system is given, and the Pfaff-Birkhoff-D'Alembert principles and Birkhoff's equations of rotational relativistic system are constructed. The geometrical description of a rotational relativistic system is studied, and the exact properties of Birkhoff's equations and their forms onR × T*M for a rotational relativistic system are obtained. The global analysis of Birkhoff's equations for a rotational relativistic system is studied, the global properties of autonomous, semi-autonomous and non-autonomous rotational relativistic Birkhoff's equations, and the geometrical properties of energy change for rotational relativistic Birkhoff's equations are given.
Relativistic Hotspots in FR II Radio Sources
Chartrand, Alex M.; Miller, B. P.; Brandt, W. N.; Gawronski, M. P.; Cederbloom, S. E.
2011-01-01
We present a list of six FR II radio sources that are candidates to possess hotspots with modestly relativistic (v/c > 0.2) bulk velocities, in contrast to the vast majority of FR II radio sources that possess non-relativistic hotspot bulk velocities (e.g., v/c = 0.03+/- 0.02 from Scheuer 1995). These objects display arm- length and flux-ratio asymmetries between lobes that self-consistently indicate relativistic motion. The candidates are selected from the FIRST 1.4 GHz survey (including but not limited to the catalog of FR II quasars of de Vries et al. 2006) with the requirement that the radio core have a spectroscopic SDSS counterpart. We find no significant difference in the number of neighboring sources within 300 projected kpc of the candidate sources and randomly selected nearby regions. The deprojected and light travel-time corrected lobe distances are not abnormal for FR II sources, and neither are the core-to-lobe flux ratios after correcting for lobe beaming. We briefly consider four possibilities for these type of objects: (i) environmental interactions randomly mimicking relativistic effects, (ii) a restarted jet causing the near hotspot to brighten while the far hotspot still appears faint, (iii) observation during a short interval common to FR II lifetimes during which the hotspot decelerates from relativistic to non-relativistic velocities, and (iv) innately unusual characteristics (e.g., a mass-loaded jet) driving relativistic bulk velocities in the hotspots of a small fraction (< 1%) of FR II objects. We favor the last interpretation but cannot rule out the alternatives. We also comment on the useful external constraints such objects provide to the evaluation of hotspot X-ray emission mechanisms.
A systematic sequence of relativistic approximations.
Dyall, Kenneth G
2002-06-01
An approach to the development of a systematic sequence of relativistic approximations is reviewed. The approach depends on the atomically localized nature of relativistic effects, and is based on the normalized elimination of the small component in the matrix modified Dirac equation. Errors in the approximations are assessed relative to four-component Dirac-Hartree-Fock calculations or other reference points. Projection onto the positive energy states of the isolated atoms provides an approximation in which the energy-dependent parts of the matrices can be evaluated in separate atomic calculations and implemented in terms of two sets of contraction coefficients. The errors in this approximation are extremely small, of the order of 0.001 pm in bond lengths and tens of microhartrees in absolute energies. From this approximation it is possible to partition the atoms into relativistic and nonrelativistic groups and to treat the latter with the standard operators of nonrelativistic quantum mechanics. This partitioning is shared with the relativistic effective core potential approximation. For atoms in the second period, errors in the approximation are of the order of a few hundredths of a picometer in bond lengths and less than 1 kJ mol(-1) in dissociation energies; for atoms in the third period, errors are a few tenths of a picometer and a few kilojoule/mole, respectively. A third approximation for scalar relativistic effects replaces the relativistic two-electron integrals with the nonrelativistic integrals evaluated with the atomic Foldy-Wouthuysen coefficients as contraction coefficients. It is similar to the Douglas-Kroll-Hess approximation, and is accurate to about 0.1 pm and a few tenths of a kilojoule/mole. The integrals in all the approximations are no more complicated than the integrals in the full relativistic methods, and their derivatives are correspondingly easy to formulate and evaluate.
Godtliebsen, Ian H; Christiansen, Ove
2013-07-07
We describe new methods for the calculation of IR and Raman spectra using vibrational response theory. Using damped linear response functions that incorporate a Lorentzian line-shape function from the outset, it is shown how the calculation of Raman spectra can be carried out through the calculation of a set of vibrational response functions in the same manner as described previously for IR spectra. The necessary set of response functions can be calculated for both vibrational coupled cluster (VCC) and vibrational configuration interaction (VCI) anharmonic vibrational wave-functions. For the efficient and simultaneous calculation of the full set of necessary response functions, a non-hermitian band Lanczos algorithm is implemented for VCC, and a hermitian band Lanczos algorithm is implemented for VCI. It is shown that the simultaneous calculation of several response functions is often advantageous. Sample calculations are presented for pyridine and the complex between pyridine and the silver cation.
RELATIVISTIC HEAVY ION COLLISIONS: EXPERIMENT
Friedlander, Erwin M.; Heckman, Harry H.
1982-04-01
Relativistic heavy ion physics began as a 'no man's land' between particle and nuclear physics, with both sides frowning upon it as 'unclean', because on one hand, hadronic interactions and particle production cloud nuclear structure effects, while on the other, the baryonic environment complicates the interpretation of production experiments. They have attempted to review here the experimental evidence on RHI collisions from the point of view that it represents a new endeavor in the understanding of strong interaction physics. Such an approach appears increasingly justified; first, by the accumulation of data and observations of new features of hadronic interactions that could not have been detected outside a baryonic environment; second, by the maturation of the field owing to the advances made over the past several years in experimental inquiries on particle production by RHI, including pions, kaons, hyperons, and searches for antiprotons; and third, by the steady and progressive increase in the energy and mass ranges of light nuclear beams that have become available to the experiment; indeed the energy range has widened from the {approx} 0.2 to 2 AGeV at the Bevalac to {approx}4 AGeV at Dubna and recently, to the quantum jump in energies to {approx} 1000 equivalent AGeV at the CERN PS-ISR. Accompanying these expansions in the energy frontier are the immediate prospects for very heavy ion beams at the Bevalac up to, and including, 1 AGeV {sup 238}U, thereby extending the 'mass frontier' to its ultimate extent.
Applying Relativistic Reconnection to Blazar Jets
Nalewajko, Krzysztof
2016-01-01
Rapid and luminous flares of non-thermal radiation observed in blazars require an efficient mechanism of energy dissipation and particle acceleration in relativistic active galactic nuclei (AGN) jets. Particle acceleration in relativistic magnetic reconnection is being actively studied by kinetic numerical simulations. Relativistic reconnection produces hard power-law electron energy distributions N(gamma) = N_0 gamma^(-p) exp(-gamma/gamma_max) with index p -> 1 and exponential cut-off Lorentz factor gamma_max ~ sigma in the limit of magnetization sigma = B^2/(4 pi w) >> 1 (where w is the relativistic enthalpy density). Reconnection in electron-proton plasma can additionally boost gamma_max by the mass ratio m_p/m_e. Hence, in order to accelerate particles to gamma_max ~ 10^6 in the case of BL Lacs, reconnection should proceed in plasma of very high magnetization sigma_max >~ 10^3. On the other hand, moderate mean jet magnetization values are required for magnetic bulk acceleration of relativistic jets, sigma...
Relativistic mixtures of charged and uncharged particles
Kremer, Gilberto M. [Departamento de Física, Universidade Federal do Paraná, Curitiba (Brazil)
2014-01-14
Mixtures of relativistic gases within the framework of Boltzmann equation are analyzed. Three systems are considered. The first one refers to a mixture of uncharged particles by using Grad’s moment method, where the relativistic mixture is characterized by the moments of the distribution functions: particle four-flows, energy-momentum tensors, and third-order moment tensors. In the second Fick’s law for a mixture of relativistic gases of non-disparate rest masses in a Schwarzschild metric are derived from an extension of Marle and McCormack model equations applied to a relativistic truncated Grad’s distribution function, where it is shown the dependence of the diffusion coefficient on the gravitational potential. The third one consists in the derivation of the relativistic laws of Ohm and Fourier for a binary mixtures of electrons with protons and electrons with photons subjected to external electromagnetic fields and in presence of gravitational fields by using the Anderson and Witting model of the Boltzmann equation.
General relativistic observables of the GRAIL mission
Turyshev, Slava G; Sazhin, Mikhail V
2012-01-01
We present a realization of astronomical relativistic reference frames in the solar system and its application to the GRAIL mission. We model the necessary spacetime coordinate transformations for light-trip time computations and address some practical aspects of the implementation of the resulting model. We develop all the relevant relativistic coordinate transformations that are needed to describe the motion of the GRAIL spacecraft and to compute all observable quantities. We take into account major relativistic effects contributing to the dual one-way range observable, which is derived from one-way signal travel times between the two GRAIL spacecraft. We develop a general relativistic model for this fundamental observable of GRAIL, accurate to 1 $\\mu$m. We develop and present a relativistic model for another key observable of this experiment, the dual one-way range-rate, accurate to 1 $\\mu$m/s. The presented formulation justifies the basic assumptions behind the design of the GRAIL mission. It may also be ...
Chaos and maps in relativistic rynamical systems
L. P. Horwitz
2000-01-01
Full Text Available The basic work of Zaslavskii et al showed that the classical non-relativistic electromagnetically kicked oscillator can be cast into the form of an iterative map on the phase space; the resulting evolution contains a stochastic flow to unbounded energy. Subsequent studies have formulated the problem in terms of a relativistic charged particle in interaction with the electromagnetic field. We review the structure of the covariant Lorentz force used to study this problem. We show that the Lorentz force equation can be derived as well from the manifestly covariant mechanics of Stueckelberg in the presence of a standard Maxwell field, establishing a connection between these equations and mass shell constraints. We argue that these relativistic generalizations of the problem are intrinsically inaccurate due to an inconsistency in the structure of the relativistic Lorentz force, and show that a reformulation of the relativistic problem, permitting variations (classically in both the particle mass and the effective “mass” of the interacting electromagnetic field, provides a consistent system of classical equations for describing such processes.
Relativistic Consistent Angular-Momentum Projected Shell-Model:Relativistic Mean Field
LI Yan-Song; LONG Gui-Lu
2004-01-01
We develop a relativistic nuclear structure model, relativistic consistent angular-momentum projected shellmodel (RECAPS), which combines the relativistic mean-field theory with the angular-momentum projection method.In this new model, nuclear ground-state properties are first calculated consistently using relativistic mean-field (RMF)theory. Then angular momentum projection method is used to project out states with good angular momentum from a few important configurations. By diagonalizing the hamiltonian, the energy levels and wave functions are obtained.This model is a new attempt for the understanding of nuclear structure of normal nuclei and for the prediction of nuclear properties of nuclei far from stability. In this paper, we will describe the treatment of the relativistic mean field. A computer code, RECAPS-RMF, is developed. It solves the relativistic mean field with axial-symmetric deformation in the spherical harmonic oscillator basis. Comparisons between our calculations and existing relativistic mean-field calculations are made to test the model. These include the ground-state properties of spherical nuclei 16O and 208Pb,the deformed nucleus 20Ne. Good agreement is obtained.
Resistive Magnetohydrodynamic Simulations of Relativistic Magnetic Reconnection
Zenitani, Seiji; Hesse, Michael; Klimas, Alex
2010-01-01
Resistive relativistic magnetohydrodynamic (RRMHD) simulations are applied to investigate the system evolution of relativistic magnetic reconnection. A time-split Harten-Lan-van Leer method is employed. Under a localized resistivity, the system exhibits a fast reconnection jet with an Alfv enic Lorentz factor inside a narrow Petschek-type exhaust. Various shock structures are resolved in and around the plasmoid such as the post-plasmoid vertical shocks and the "diamond-chain" structure due to multiple shock reflections. Under a uniform resistivity, Sweet-Parker-type reconnection slowly evolves. Under a current-dependent resistivity, plasmoids are repeatedly formed in an elongated current sheet. It is concluded that the resistivity model is of critical importance for RRMHD modeling of relativistic magnetic reconnection.
On the convexity of Relativistic Ideal Magnetohydrodynamics
Ibáñez, José-María; Aloy, Miguel-Ángel; Martí, José-María; Miralles, Juan-Antonio
2015-01-01
We analyze the influence of the magnetic field in the convexity properties of the relativistic magnetohydrodynamics system of equations. To this purpose we use the approach of Lax, based on the analysis of the linearly degenerate/genuinely non-linear nature of the characteristic fields. Degenerate and non-degenerate states are discussed separately and the non-relativistic, unmagnetized limits are properly recovered. The characteristic fields corresponding to the material and Alfv\\'en waves are linearly degenerate and, then, not affected by the convexity issue. The analysis of the characteristic fields associated with the magnetosonic waves reveals, however, a dependence of the convexity condition on the magnetic field. The result is expressed in the form of a generalized fundamental derivative written as the sum of two terms. The first one is the generalized fundamental derivative in the case of purely hydrodynamical (relativistic) flow. The second one contains the effects of the magnetic field. The analysis ...
Relativistic dynamics, Green function and pseudodifferential operators
Cirilo-Lombardo, Diego Julio
2016-01-01
The central role played by pseudodifferential operators in relativistic dynamics is very well know. In this work, operators as the Schrodinger one (e.g: square root) are treated from the point of view of the non-local pseudodifferential Green functions. Starting from the explicit construction of the Green (semigroup) theoretical kernel, a theorem linking the integrability conditions and their dependence on the spacetime dimensions is given. Relativistic wave equations with arbitrary spin and the causality problem are discussed with the algebraic interpretation of the radical operator and their relation with coherent and squeezed states. Also we perform by mean of pure theoretical procedures (based in physical concepts and symmetry) the relativistic position operator which satisfies the conditions of integrability : it is non-local, Lorentz invariant and does not have the same problems as the "local"position operator proposed by Newton and Wigner. Physical examples, as Zitterbewegung and rogue waves, are prese...
General relativistic observables for the ACES experiment
Turyshev, Slava G; Toth, Viktor T
2015-01-01
We develop a high-precision model for relativistic observables of the Atomic Clock Ensemble in Space (ACES) experiment on the International Space Station (ISS). We develop all relativistic coordinate transformations that are needed to describe the motion of ACES in Earth orbit and to compute observable quantities. We analyze the accuracy of the required model as it applies to the proper-to-coordinate time transformations, light time equation, and spacecraft equations of motion. We consider various sources of nongravitational noise and their effects on ACES. We estimate the accuracy of orbit reconstruction that is needed to satisfy the ACES science objectives. Based on our analysis, we derive models for the relativistic observables of ACES, which also account for the contribution of atmospheric drag on the clock rate. We include the Earth's oblateness coefficient $J_2$ and the effects of major nongravitational forces on the orbit of the ISS. We demonstrate that the ACES reference frame is pseudo-inertial at th...
Relativistic mirrors in laser plasmas (analytical methods)
Bulanov, S. V.; Esirkepov, T. Zh; Kando, M.; Koga, J.
2016-10-01
Relativistic flying mirrors in plasmas are realized as thin dense electron (or electron-ion) layers accelerated by high-intensity electromagnetic waves to velocities close to the speed of light in vacuum. The reflection of an electromagnetic wave from the relativistic mirror results in its energy and frequency changing. In a counter-propagation configuration, the frequency of the reflected wave is multiplied by the factor proportional to the Lorentz factor squared. This scientific area promises the development of sources of ultrashort x-ray pulses in the attosecond range. The expected intensity will reach the level at which the effects predicted by nonlinear quantum electrodynamics start to play a key role. We present an overview of theoretical methods used to describe relativistic flying, accelerating, oscillating mirrors emerging in intense laser-plasma interactions.
Exact quantisation of the relativistic Hopfield model
Belgiorno, F., E-mail: francesco.belgiorno@polimi.it [Dipartimento di Matematica, Politecnico di Milano, Piazza Leonardo 32, IT-20133 Milano (Italy); INdAM-GNFM (Italy); Cacciatori, S.L., E-mail: sergio.cacciatori@uninsubria.it [Department of Science and High Technology, Università dell’Insubria, Via Valleggio 11, IT-22100 Como (Italy); INFN sezione di Milano, via Celoria 16, IT-20133 Milano (Italy); Dalla Piazza, F., E-mail: f.dallapiazza@gmail.com [Università “La Sapienza”, Dipartimento di Matematica, Piazzale A. Moro 2, I-00185, Roma (Italy); Doronzo, M., E-mail: m.doronzo@uninsubria.it [Department of Science and High Technology, Università dell’Insubria, Via Valleggio 11, IT-22100 Como (Italy)
2016-11-15
We investigate the quantisation in the Heisenberg representation of a relativistically covariant version of the Hopfield model for dielectric media, which entails the interaction of the quantum electromagnetic field with the matter dipole fields, represented by a mesoscopic polarisation field. A full quantisation of the model is provided in a covariant gauge, with the aim of maintaining explicit relativistic covariance. Breaking of the Lorentz invariance due to the intrinsic presence in the model of a preferred reference frame is also taken into account. Relativistic covariance forces us to deal with the unphysical (scalar and longitudinal) components of the fields, furthermore it introduces, in a more tricky form, the well-known dipole ghost of standard QED in a covariant gauge. In order to correctly dispose of this contribution, we implement a generalised Lautrup trick. Furthermore, causality and the relation of the model with the Wightman axioms are also discussed.
Resistive Magnetohydrodynamic Simulations of Relativistic Magnetic Reconnection
Zenitani, Seiji; Klimas, Alex
2010-01-01
Resistive relativistic magnetohydrodynamic (RRMHD) simulations are applied to investigate the system evolution of relativistic magnetic reconnection. A time-split Harten--Lan--van Leer (HLL) method is employed. Under a localized resistivity, the system exhibits a fast reconnection jet with an Alfv\\'{e}nic Lorentz factor inside a narrow Petschek-type exhaust. Various shock structures are resolved in and around the plasmoid such as the post-plasmoid vertical shocks and the "diamond--chain" structure due to multiple shock reflections. Under a uniform resistivity, Sweet--Parker-type reconnection slowly evolves. Under a current-dependent resistivity, plasmoids are repeatedly formed in an elongated current sheet. It is concluded that the resistivity model is of critical importance for RRMHD modeling of relativistic magnetic reconnection.
INTRACLUSTER MEDIUM REHEATING BY RELATIVISTIC JETS
Perucho, Manel; Quilis, Vicent; Marti, Jose-Maria [Departament d' Astronomia i Astrofisica, Universitat de Valencia, c/Dr. Moliner 50, E-46100 Burjassot (Valencia) (Spain)
2011-12-10
Galactic jets are powerful energy sources reheating the intracluster medium in galaxy clusters. Their crucial role in the cosmic puzzle, motivated by observations, has been established by a great number of numerical simulations excluding the relativistic nature of these jets. We present the first relativistic simulations of the very long-term evolution of realistic galactic jets. Unexpectedly, our results show no buoyant bubbles, but large cocoon regions compatible with the observed X-ray cavities. The reheating is more efficient and faster than in previous scenarios, and it is produced by the shock wave driven by the jet, that survives for several hundreds of Myr. Therefore, the X-ray cavities in clusters produced by powerful relativistic jets would remain confined by weak shocks for extremely long periods and their detection could be an observational challenge.
The relativistic virial theorem and scale invariance
Gaite, Jose
2013-01-01
The virial theorem is related to the dilatation properties of bound states. This is realized, in particular, by the Landau-Lifshitz formulation of the relativistic virial theorem, in terms of the trace of the energy-momentum tensor. We construct a Hamiltonian formulation of dilatations in which the relativistic virial theorem naturally arises as the condition of stability against dilatations. A bound state becomes scale invariant in the ultrarelativistic limit, in which its energy vanishes. However, for very relativistic bound states, scale invariance is broken by quantum effects and the virial theorem must include the energy-momentum tensor trace anomaly. This quantum field theory virial theorem is directly related to the Callan-Symanzik equations. The virial theorem is applied to QED and then to QCD, focusing on the bag model of hadrons. In massless QCD, according to the virial theorem, 3/4 of a hadron mass corresponds to quarks and gluons and 1/4 to the trace anomaly.
Relativistic Scott correction for atoms and molecules
Solovej, Jan Philip; Sørensen, Thomas Østergaard; Spitzer, Wolfgang Ludwig
2010-01-01
We prove the first correction to the leading Thomas-Fermi energy for the ground state energy of atoms and molecules in a model where the kinetic energy of the electrons is treated relativistically. The leading Thomas-Fermi energy, established in [25], as well as the correction given here, are of ......We prove the first correction to the leading Thomas-Fermi energy for the ground state energy of atoms and molecules in a model where the kinetic energy of the electrons is treated relativistically. The leading Thomas-Fermi energy, established in [25], as well as the correction given here......, are of semiclassical nature. Our result on atoms and molecules is proved from a general semiclassical estimate for relativistic operators with potentials with Coulomb-like singularities. This semiclassical estimate is obtained using the coherent state calculus introduced in [36]. The paper contains a unified treatment...
Exact quantisation of the relativistic Hopfield model
Belgiorno, F; Piazza, F Dalla; Doronzo, M
2016-01-01
We investigate the quantisation in the Heisenberg representation of a relativistically covariant version of the Hopfield model for dielectric media, which entails the interaction of the quantum electromagnetic field with the matter dipole fields. The matter fields are represented by a mesoscopic polarization field. A full quantisation of the model is provided in a covariant gauge, with the aim of maintaining explicit relativistic covariance. Breaking of the Lorentz invariance due to the intrinsic presence in the model of a preferred reference frame is also taken into account. Relativistic covariance forces us to deal with the unphysical (scalar and longitudinal) components of the fields, furthermore it introduces, in a more tricky form, the well-known dipole ghost of standard QED in a covariant gauge. In order to correctly dispose of this contribution, we implement a generalized Lautrup trick. Furthermore, causality and the relation of the model with the Wightman axioms are also discussed.
A Lagrangian framework for deriving triples and quadruples corrections to the CCSD energy
Eriksen, Janus Juul; Kristensen, Kasper; Kjærgaard, Thomas
2014-01-01
Using the coupled cluster Lagrangian technique, we have determined perturbative corrections to the coupled cluster singles and doubles (CCSD) energy that converge towards the coupled cluster singles, doubles, and triples (CCSDT) and coupled cluster singles, doubles, triples, and quadruples (CCSDT...... some deficiencies of the latter related to the target energy of the series and its lack of size extensivity. © 2014 AIP Publishing LLC. [http://dx.doi.org/10.1063/1.4862501]...
Investigation on shock waves stability in relativistic gas dynamics
Alexander Blokhin
1993-05-01
Full Text Available This paper is devoted to investigation of the linearized mixed problem of shock waves stability in relativistic gas dynamics. The problem of symmetrization of relativistic gas dynamics equations is also discussed.
Symmetry and Covariance of Non-relativistic Quantum Mechanics
Omote, Minoru; kamefuchi, Susumu
2000-01-01
On the basis of a 5-dimensional form of space-time transformations non-relativistic quantum mechanics is reformulated in a manifestly covariant manner. The resulting covariance resembles that of the conventional relativistic quantum mechanics.
Non-relativistic Quantum Mechanics versus Quantum Field Theories
Pineda, Antonio
2007-01-01
We briefly review the derivation of a non-relativistic quantum mechanics description of a weakly bound non-relativistic system from the underlying quantum field theory. We highlight the main techniques used.
Rehman, M. A.; Qureshi, M. N. S. [Department of Physics, GC University, Kachery Road, Lahore 54000 (Pakistan); Shah, H. A. [Department of Physics, Forman Christian College, Ferozepur Road, Lahore 54600 (Pakistan); Masood, W. [COMSATS, Institute of Information Technology, Park Road, Chak Shehzad, Islamabad 44000 (Pakistan); National Centre for Physics (NCP) Shahdra Valley Road, Islamabad (Pakistan)
2015-10-15
Nonlinear circularly polarized Alfvén waves are studied in magnetized nonrelativistic, relativistic, and ultrarelativistic degenerate Fermi plasmas. Using the quantum hydrodynamic model, Zakharov equations are derived and the Sagdeev potential approach is used to investigate the properties of the electromagnetic solitary structures. It is seen that the amplitude increases with the increase of electron density in the relativistic and ultrarelativistic cases but decreases in the nonrelativistic case. Both right and left handed waves are considered, and it is seen that supersonic, subsonic, and super- and sub-Alfvénic solitary structures are obtained for different polarizations and under different relativistic regimes.
A relativistic non-relativistic Goldstone theorem: gapped Goldstones at finite charge density
Nicolis, Alberto
2012-01-01
We adapt the Goldstone theorem to study spontaneous symmetry breaking in relativistic theories at finite charge density. It is customary to treat systems at finite density via non-relativistic Hamiltonians. Here we highlight the importance of the underlying relativistic dynamics. This leads to seemingly new results whenever the charge in question is spontaneously broken and does not commute with other broken charges. These would normally be associated with gapless Goldstone excitations. We find that, in fact, their currents interpolate gapped excitations. We derive exact non-perturbative expressions for their gaps, in terms of the chemical potential and of the symmetry algebra.
Photonic realization of the relativistic Kronig-Penney model and relativistic Tamm surface states
Longhi, Stefano
2011-01-01
Photonic analogues of the relativistic Kronig-Penney model and of relativistic surface Tamm states are proposed for light propagation in fibre Bragg gratings (FBGs) with phase defects. A periodic sequence of phase slips in the FBG realizes the relativistic Kronig-Penney model, the band structure of which being mapped into the spectral response of the FBG. For the semi-infinite FBG Tamm surface states can appear and can be visualized as narrow resonance peaks in the transmission spectrum of the grating.
Relativistic QED Plasma at Extremely High Temperature
Masood, Samina S
2016-01-01
Renormalization scheme of QED (Quantum Electrodynamics) at high temperatures is used to calculate the effective parameters of relativistic plasma in the early universe. Renormalization constants of QED play role of effective parameters of the theory and can be used to determine the collective behavior of the medium. We explicitly show that the dielectric constant, magnetic reluctivity, Debye length and the plasma frequency depend on temperature in the early universe. Propagation speed, refractive index, plasma frequency and Debye shielding length of a QED plasma are computed at extremely high temperatures in the early universe. We also found the favorable conditions for the relativistic plasma from this calculations.
Towards universal quantum computation through relativistic motion
Bruschi, David Edward; Kok, Pieter; Johansson, Göran; Delsing, Per; Fuentes, Ivette
2013-01-01
We show how to use relativistic motion to generate continuous variable Gaussian cluster states within cavity modes. Our results can be demonstrated experimentally using superconducting circuits where tunable boundary conditions correspond to mirrors moving with velocities close to the speed of light. In particular, we propose the generation of a quadripartite square cluster state as a first example that can be readily implemented in the laboratory. Since cluster states are universal resources for universal one-way quantum computation, our results pave the way for relativistic quantum computation schemes.
A relativistic and autonomous navigation satellite system
Delva, Pacôme; Kostić, Uros; Carloni, Sante
2011-01-01
A relativistic positioning system has been proposed by Bartolom\\'e Coll in 2002. Since then, several group developed this topic with different approaches. I will present a work done in collaboration with Ljubljana University and the ESA Advanced Concepts Team. We developed a concept, Autonomous Basis of Coordinates, in order to take advantage of the full autonomy of a satellite constellation for navigation and positioning, by means of satellite inter-links. I will present the advantages of this new paradigm and a number of potential application for reference systems, geophysics and relativistic gravitation.
Can Bohmian mechanics be made relativistic?
Dürr, Detlef; Goldstein, Sheldon; Norsen, Travis; Struyve, Ward; Zanghì, Nino
2014-02-08
In relativistic space-time, Bohmian theories can be formulated by introducing a privileged foliation of space-time. The introduction of such a foliation-as extra absolute space-time structure-would seem to imply a clear violation of Lorentz invariance, and thus a conflict with fundamental relativity. Here, we consider the possibility that, instead of positing it as extra structure, the required foliation could be covariantly determined by the wave function. We argue that this allows for the formulation of Bohmian theories that seem to qualify as fundamentally Lorentz invariant. We conclude with some discussion of whether or not they might also qualify as fundamentally relativistic.
Relativistic Mirrors in Laser Plasmas (Analytical Methods)
Bulanov, Sergei V; Kando, Masaki; Koga, James K
2016-01-01
Relativistic flying mirrors in plasmas are realized as thin dense electron (or electron-ion) layers accelerated by high-intensity electromagnetic waves to velocities close to the speed of light in vacuum. The reflection of an electromagnetic wave from the relativistic mirror results in its energy and frequency changing. In a counter-propagation configuration, the frequency of the reflected wave is multiplied by the factor proportional to the Lorentz factor squared. This scientific area promises the development of sources of ultrashort X-ray pulses in the attosecond range. The expected intensity will reach the level at which the effects predicted by nonlinear quantum electrodynamics start to play a key role.
Weakly relativistic dispersion of Bernstein waves
Robinson, P. A.
1988-01-01
Weakly relativistic effects on the dispersion of Bernstein waves are investigated for waves propagating nearly perpendicular to a uniform magnetic field in a Maxwellian plasma. Attention is focused on those large-wave-vector branches that are either weakly damped or join continuously onto weakly damped branches since these are the modes of most interest in applications. The transition between dispersion at perpendicular and oblique propagation is examined and major weakly relativistic effects can dominate even in low-temperature plasmas. A number of simple analytic criteria are obtained which delimit the ranges of harmonic number and propagation angle within which various types of weakly damped Bernstein modes can exist.
Fermion confinement by a relativistic flux tube
Olsson, M G; Williams, K; Olsson, M G; Veseli, S; Williams, K
1996-01-01
We formulate the description of the dynamic confinement of a single fermion by a flux tube. The range of validity extends from the relativistic corrections of a slowly moving quark to the ultra-relativistic motion in a heavy-light meson. The reduced Salpeter equation, also known as the no-pair equation, provides the framework for our discussion. The Regge structure is that of a Nambu string with one end fixed. Numerical solutions are found giving very good fits to heavy-light meson masses. The Isgur-Wise function with a zero recoil slope of \\xi'(1)\\simeq -1.23 is obtained.
Weakly relativistic dispersion of Bernstein waves
Robinson, P. A.
1988-01-01
Weakly relativistic effects on the dispersion of Bernstein waves are investigated for waves propagating nearly perpendicular to a uniform magnetic field in a Maxwellian plasma. Attention is focused on those large-wave-vector branches that are either weakly damped or join continuously onto weakly damped branches since these are the modes of most interest in applications. The transition between dispersion at perpendicular and oblique propagation is examined and major weakly relativistic effects can dominate even in low-temperature plasmas. A number of simple analytic criteria are obtained which delimit the ranges of harmonic number and propagation angle within which various types of weakly damped Bernstein modes can exist.
Absolute Stability Limit for Relativistic Charged Spheres
Giuliani, Alessandro
2007-01-01
We find an exact solution for the stability limit of relativistic charged spheres for the case of constant gravitational mass density and constant charge density. We argue that this provides an absolute stability limit for any relativistic charged sphere in which the gravitational mass density decreases with radius and the charge density increases with radius. We then provide a cruder absolute stability limit that applies to any charged sphere with a spherically symmetric mass and charge distribution. We give numerical results for all cases. In addition, we discuss the example of a neutral sphere surrounded by a thin, charged shell.
Relativistic wave equations: an operational approach
Dattoli, G.; Sabia, E.; Górska, K.; Horzela, A.; Penson, K. A.
2015-03-01
The use of operator methods of an algebraic nature is shown to be a very powerful tool to deal with different forms of relativistic wave equations. The methods provide either exact or approximate solutions for various forms of differential equations, such as relativistic Schrödinger, Klein-Gordon, and Dirac. We discuss the free-particle hypotheses and those relevant to particles subject to non-trivial potentials. In the latter case we will show how the proposed method leads to easily implementable numerical algorithms.
Stream instabilities in relativistically hot plasma
Shaisultanov, Rashid; Eichler, David
2011-01-01
The instabilities of relativistic ion beams in a relativistically hot electron background are derived for general propagation angles. It is shown that the Weibel instability in the direction perpendicular to the streaming direction is the fastest growing mode, and probably the first to appear, consistent with the aligned filaments that are seen in PIC simulations. Oblique, quasiperpendicular modes grow almost as fast, as the growth rate varies only moderately with angle, and they may distort or corrugate the filaments after the perpendicular mode saturates.
Relativistic Celestial Mechanics of the Solar System
Kopeikin, Sergei; Kaplan, George
2011-01-01
This authoritative book presents the theoretical development of gravitational physics as it applies to the dynamics of celestial bodies and the analysis of precise astronomical observations. In so doing, it fills the need for a textbook that teaches modern dynamical astronomy with a strong emphasis on the relativistic aspects of the subject produced by the curved geometry of four-dimensional spacetime. The first three chapters review the fundamental principles of celestial mechanics and of special and general relativity. This background material forms the basis for understanding relativistic r
Generalized magnetofluid connections in relativistic magnetohydrodynamics.
Asenjo, Felipe A; Comisso, Luca
2015-03-20
The concept of magnetic connections is extended to nonideal relativistic magnetohydrodynamical plasmas. Adopting a general set of equations for relativistic magnetohydrodynamics including thermal-inertial, thermal electromotive, Hall, and current-inertia effects, we derive a new covariant connection equation showing the existence of generalized magnetofluid connections that are preserved during the dissipationless plasma dynamics. These connections are intimately linked to a general antisymmetric tensor that unifies the electromagnetic and fluid fields, allowing the extension of the magnetic connection notion to a much broader concept.
General relativistic tidal heating for Moller pseudotensor
So, Lau Loi
2015-01-01
Thorne elucidated that the relativistic tidal heating is the same as the Newtonian theory. Moreover, Thorne also claimed that the tidal heating is independent of how one localizes gravitational energy and is unambiguously given by a certain formula. Purdue and Favata calculated the tidal heating for different classical pseudotensors including Moller and obtained the results all matched with the Newtonian perspective. After re-examined this Moller pseudotensor, we find that there does not exist any tidal heating value. Thus we claim that the relativistic tidal heating is pseudotensor independent under the condition that if the peusdotensor is a Freud typed superpotential.
Classical simulation of relativistic Zitterbewegung in photonic lattices.
Dreisow, Felix; Heinrich, Matthias; Keil, Robert; Tünnermann, Andreas; Nolte, Stefan; Longhi, Stefano; Szameit, Alexander
2010-10-01
We present the first experimental realization of an optical analog for relativistic quantum mechanics by simulating the Zitterbewegung (trembling motion) of a free Dirac electron in an optical superlattice. Our photonic setting enables a direct visualization of Zitterbewegung as a spatial oscillatory motion of an optical beam. Direct measurements of the wave packet expectation values in superlattices with tuned miniband gaps clearly show the transition from weak-relativistic to relativistic and far-relativistic regimes.
Relativistic heat conduction and thermoelectric properties of nonuniform plasmas
Honda, M
2003-01-01
Relativistic heat transport in electron-two-temperature plasmas with density gradients has been investigated. The Legendre expansion analysis of relativistically modified kinetic equations shows that strong inhibition of heat flux appears in relativistic temperature regimes, suppressing the classical Spitzer-H{\\"a}rm conduction. The Seebeck coefficient, the Wiedemann-Franz law, and the thermoelectric figure of merit are derived in the relativistic regimes.
Theory of symmetry for a rotational relativistic Birkhoff system
罗绍凯; 陈向炜; 郭永新
2002-01-01
The theory of symmetry for a rotational relativistic Birkhoff system is studied. In terms of the invariance of therotational relativistic Pfaff-Birkhoff-D'Alembert principle under infinitesimal transformations, the Noether symmetriesand conserved quantities of a rotational relativistic Birkhoff system are given. In terms of the invariance of rotationalrelativistic Birkhoff equations under infinitesimal transformations, the Lie symmetries and conserved quantities of therotational relativistic Birkhoff system are given.
Black Sun: Ocular Invisibility of Relativistic Luminous Astrophysical Bodies
Lee, Jeffrey S
2015-01-01
The relativistic Doppler shifting of visible electromagnetic radiation to beyond the human ocular range reduces the incident radiance of the source. Consequently, luminous astrophysical bodies (LABs) can be rendered invisible with sufficient relativistic motion. This paper determines the proper distance as a function of relativistic velocity at which a luminous object attains ocular invisibility.
Introduction to relativistic statistical mechanics classical and quantum
Hakim, Rémi
2011-01-01
This is one of the very few books focusing on relativistic statistical mechanics, and is written by a leading expert in this special field. It started from the notion of relativistic kinetic theory, half a century ago, exploding into relativistic statisti
A two-fluid model for relativistic heat conduction
López-Monsalvo, César S. [Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México (Mexico)
2014-01-14
Three years ago it was presented in these proceedings the relativistic dynamics of a multi-fluid system together with various applications to a set of topical problems [1]. In this talk, I will start from such dynamics and present a covariant formulation of relativistic thermodynamics which provides us with a causal constitutive equation for the propagation of heat in a relativistic setting.
Light scattering test regarding the relativistic nature of heat
Sandoval-Villalbazo, A
2006-01-01
The dynamic structure factor of a simple relativistic fluid is calculated. The coupling of acceleration with the heat flux present in Eckart's version of irreversible relativistic thermodynamics is examined using the Rayleigh-Brillouin spectrum of the fluid. A modification of the width of the Rayleigh peak associated to Eckart's picture of the relativistic nature of heat is predicted and estimated.
Light scattering test regarding the relativistic nature of heat
2005-01-01
The dynamic structure factor of a simple relativistic fluid is calculated. The coupling of acceleration with the heat flux present in Eckart's version of irreversible relativistic thermodynamics is examined using the Rayleigh-Brillouin spectrum of the fluid. A modification of the width of the Rayleigh peak associated to Eckart's picture of the relativistic nature of heat is predicted and estimated.
A Structurally Relativistic Quantum Theory. Part 1: Foundations
Grgin, Emile
2012-01-01
The apparent impossibility of extending non-relativistic quantum mechanics to a relativistic quantum theory is shown to be due to the insufficient structural richness of the field of complex numbers over which quantum mechanics is built. A new number system with the properties needed to support an inherently relativistic quantum theory is brought to light and investigated to a point sufficient for applications.
Magnetic collimation of the relativistic jet in M 87
Gracia, JG; Tsinganos, KT; Bogovalov, SV
2005-01-01
We apply a two-zone MHD model to the jet of M87. The model consists of an inner relativistic outflow, which is surrounded by a non-nonrelativistic outer disk-wind. The relativistic outer disk-wind collimates very well through magnetic self-collimation and confines the inner relativistic jet into a n
Is a Relativistic Thermodynamics possible?; Es posible una Termodinamica Relativista?
Guemez, J.
2010-07-01
A brief historical review the literature on developing the concept of Thermodynamics Relativistic. We analyze two examples of application of the Galilean and Relativistic Thermodynamics discussed under what circumstances could build a relativistic Thermodynamics Lorentz covariant with physical sense. (Author) 19 refs.
Theory and Applications of Non-Relativistic and Relativistic Turbulent Reconnection
Lazarian, A; Takamoto, M; Pino, E M de Gouveia Dal; Cho, J
2015-01-01
Realistic astrophysical environments are turbulent due to the extremely high Reynolds numbers. Therefore, the theories of reconnection intended for describing astrophysical reconnection should not ignore the effects of turbulence on magnetic reconnection. Turbulence is known to change the nature of many physical processes dramatically and in this review we claim that magnetic reconnection is not an exception. We stress that not only astrophysical turbulence is ubiquitous, but also magnetic reconnection itself induces turbulence. Thus turbulence must be accounted for in any realistic astrophysical reconnection setup. We argue that due to the similarities of MHD turbulence in relativistic and non-relativistic cases the theory of magnetic reconnection developed for the non-relativistic case can be extended to the relativistic case and we provide numerical simulations that support this conjecture. We also provide quantitative comparisons of the theoretical predictions and results of numerical experiments, includi...
Rubin, Jacques
2014-01-01
Relativistic stereometric coordinates supplied by relativistic auto-locating positioning systems made up of four satellites supplemented by a fifth one are defined in addition to the well-known emission and reception coordinates. Such a constellation of five satellites defines a so-called relativistic localizing system. The determination of such systems is motivated by the need to not only locate (within a grid) users utilizing receivers but, more generally, to localize any spacetime event. The angles measured on the celestial spheres of the five satellites enter into the definition. Therefore, there are, up to scalings, intrinsic physical coordinates related to the underlying conformal structure of spacetime. Moreover, they indicate that spacetime must be endowed everywhere with a local projective geometry characteristic of a so-called generalized Cartan space locally modeled on four-dimensional, real projective space. The particular process of localization providing the relativistic stereometric coordinates...
Investigation of Properties of Exotic Nuclei in Non-relativistic and Relativistic Models
2001-01-01
Properties of exotic nuclei are described by non-relativistic and relativistic models. The relativistic mean field theory predicts one proton halo in 26,27,28P and two proton halos in 27,28,29S, recently, one proton halo in 26,27,28P has been found experimentally in MSU lab. The relativistic Hartree-Fock theory has been used to investigate the contribution of Fock term and isovector mesons to the properties of exotic nuclei. It turns out that the influence of the Fock term and isovector mesons on the properties of neutron extremely rich nuclei is very different from that of near stable nuclei. Meanwhile, the deformed Hartree-Fock-Bogoliubov theory has been employed to describe the ground state properties of the isotopes for some light nuclei.
Tensor Fields in Relativistic Quantum Mechanics
Dvoeglazov, Valeriy V
2015-01-01
We re-examine the theory of antisymmetric tensor fields and 4-vector potentials. We discuss corresponding massless limits. We analize the quantum field theory taking into account the mass dimensions of the notoph and the photon. Next, we deduced the gravitational field equations from relativistic quantum mechanics.
Relativistic energy loss in a dispersive medium
Houlrik, Jens Madsen
2002-01-01
The electron energy loss in a dispersive medium is obtained using macroscopic electrodynamics taking advantage of a static frame of reference. Relativistic corrections are described in terms of a dispersive Lorentz factor obtained by replacing the vacuum velocity c by the characteristic phase...
A Quantum Relativistic Prisoner's Dilemma Cellular Automaton
Alonso-Sanz, Ramón; Carvalho, Márcio; Situ, Haozhen
2016-10-01
The effect of variable entangling on the dynamics of a spatial quantum relativistic formulation of the iterated prisoner's dilemma game is studied in this work. The game is played in the cellular automata manner, i.e., with local and synchronous interaction. The game is assessed in fair and unfair contests.
Stable discrete representation of relativistically drifting plasmas
Kirchen, Manuel; Godfrey, Brendan B; Dornmair, Irene; Jalas, Soeren; Peters, Kevin; Vay, Jean-Luc; Maier, Andreas R
2016-01-01
Representing the electrodynamics of relativistically drifting particle ensembles in discrete, co-propagating Galilean coordinates enables the derivation of a Particle-in-Cell algorithm that is intrinsically free of the Numerical Cherenkov Instability, for plasmas flowing at a uniform velocity. Application of the method is shown by modeling plasma accelerators in a Lorentz-transformed optimal frame of reference.
Relativistic Stern-Gerlach Deflection: Hamiltonian Formulation
Mane, S R
2016-01-01
A Hamiltonian formalism is employed to elucidate the effects of the Stern-Gerlach force on beams of relativistic spin-polarized particles, for passage through a localized region with a static magnetic or electric field gradient. The problem of the spin-orbit coupling for nonrelativistic bounded motion in a central potential (hydrogen-like atoms, in particular) is also briefly studied.
RELATIVISTIC HEAVY ION PHYSICS: A THEORETICAL OVERVIEW.
KHARZEEV,D.
2004-03-28
This is a mini-review of recent theoretical work in the field of relativistic heavy ion physics. The following topics are discussed initial conditions and the Color Glass Condensate; approach to thermalization and the hydrodynamic evolution; hard probes and the properties of the Quark-Gluon Plasma. Some of the unsolved problems and potentially promising directions for future research are listed as well.
General relativistic aspects of ferromagneto-fluid
Asgekar, G.G.; Patwardhan, C.G.
1988-03-01
The implications of Bianchi identities pertaining to the spacetime of relativistic ferrofluid with infinite conductivity and variable magnetic permeability are investigated. Some kinematical and dynamical corollaries emerging out of a preferred geometrical symmetry called an isometry with respect to the flow vector and the magnetic field vector are developed.
General relativistic aspects of ferromagneto-fluid.
Asgekar, G. G.; Patwardhan, C. G.
1988-03-01
The implications of Bianchi identities pertaining to the spacetime of relativistic ferrofluid with infinite conductivity and variable magnetic permeability are investigated. Some kinematical and dynamical corollaries emerging out of a preferred geometrical symmetry called an isometry with respect to the flow vector and the magnetic field vector are developed.
Glueball Masses in Relativistic Potential Model
Shpenik, A; Kis, J; Fekete, Yu
2000-01-01
The problem of glueball mass spectra using the relativistic Dirac equation is studied. Also the Breit-Fermi approach used to obtaining hyperfine splitting in glueballs. Our approach is based on the assumption, that the nature and the forces between two gluons are the short-range. We were to calculate the glueball masses with used screened potential.
Turbulent Comptonization in Relativistic Accretion Disks
Socrates, A; Blaes, Omer M; Socrates, Aristotle; Davis, Shane W.; Blaes, Omer
2006-01-01
Turbulent Comptonization, a potentially important damping and radiation mechanism in relativistic accretion flows, is discussed. Particular emphasis is placed on the physical basis, relative importance, and thermodynamics of turbulent Comptonization. The effects of metal-absorption opacity on the spectral component resulting from turbulent Comptonization is considered as well.
Relativistic energy loss in a dispersive medium
Houlrik, Jens Madsen
2002-01-01
The electron energy loss in a dispersive medium is obtained using macroscopic electrodynamics taking advantage of a static frame of reference. Relativistic corrections are described in terms of a dispersive Lorentz factor obtained by replacing the vacuum velocity c by the characteristic phase...
Instabilities in a Relativistic Viscous Fluid
Corona-Galindo, M. G.; Klapp, J.; Vazquez, A.
1990-11-01
RESUMEN. Las ecuaciones hidrodinamicas de un fluido imperfecto relativista son resueltas, y los modos hidrodinamicos son analizados con el prop6sito de estabiecer correlaciones con las estructuras cosmol6gicas. ABSTRACT The hydrodynamical equations of a relativistic imperfect fluid are solved, and the hydrodynamical modes are analysed with the aim to establish correlations with cosmological structures. Ke, words: COSMOLOGY - HYDRODYNAMICS - RELATIVITY