Monte Carlo explicitly correlated second-order many-body perturbation theory
Abstract
A stochastic algorithm is proposed and implemented that computes a basis-set-incompleteness (F12) correction to an ab initio second-order many-body perturbation energy as a short sum of 6- to 15-dimensional integrals of Gaussian-type orbitals, an explicit function of the electron-electron distance (geminal), and its associated excitation amplitudes held fixed at the values suggested by Ten-no. The integrals are directly evaluated (without a resolution-of-the-identity approximation or an auxiliary basis set) by the Metropolis Monte Carlo method. Applications of this method to 17 molecular correlation energies and 12 gas-phase reaction energies reveal that both the nonvariational and variational formulas for the correction give reliable correlation energies (98% or higher) and reaction energies (within 2 kJ mol-1 with a smaller statistical uncertainty) near the complete-basis-set limits by using just the aug-cc-pVDZ basis set. The nonvariational formula is found to be 2–10 times less expensive to evaluate than the variational one, though the latter yields energies that are bounded from below and is, therefore, slightly but systematically more accurate for energy differences. Being capable of using virtually any geminal form, the method confirms the best overall performance of the Slater-type geminal among 6 forms satisfying the same cusp conditions. Lastly, not having to precompute lower-dimensionalmore »
- Authors:
-
- Univ. of Illinois, Urbana-Champaign, IL (United States). Dept. of Chemistry
- Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States). Dept. of Chemistry
- Publication Date:
- Research Org.:
- Univ. of Illinois at Urbana-Champaign, IL (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1473885
- Alternate Identifier(s):
- OSTI ID: 1329495
- Grant/Contract Number:
- FG02-12ER46875; SC0008692; FG02-11ER16211; SC0006028
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 145; Journal Issue: 15; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 97 MATHEMATICS AND COMPUTING; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Johnson, Cole M., Doran, Alexander E., Zhang, Jinmei, Valeev, Edward F., and Hirata, So. Monte Carlo explicitly correlated second-order many-body perturbation theory. United States: N. p., 2016.
Web. doi:10.1063/1.4964854.
Johnson, Cole M., Doran, Alexander E., Zhang, Jinmei, Valeev, Edward F., & Hirata, So. Monte Carlo explicitly correlated second-order many-body perturbation theory. United States. https://doi.org/10.1063/1.4964854
Johnson, Cole M., Doran, Alexander E., Zhang, Jinmei, Valeev, Edward F., and Hirata, So. 2016.
"Monte Carlo explicitly correlated second-order many-body perturbation theory". United States. https://doi.org/10.1063/1.4964854. https://www.osti.gov/servlets/purl/1473885.
@article{osti_1473885,
title = {Monte Carlo explicitly correlated second-order many-body perturbation theory},
author = {Johnson, Cole M. and Doran, Alexander E. and Zhang, Jinmei and Valeev, Edward F. and Hirata, So},
abstractNote = {A stochastic algorithm is proposed and implemented that computes a basis-set-incompleteness (F12) correction to an ab initio second-order many-body perturbation energy as a short sum of 6- to 15-dimensional integrals of Gaussian-type orbitals, an explicit function of the electron-electron distance (geminal), and its associated excitation amplitudes held fixed at the values suggested by Ten-no. The integrals are directly evaluated (without a resolution-of-the-identity approximation or an auxiliary basis set) by the Metropolis Monte Carlo method. Applications of this method to 17 molecular correlation energies and 12 gas-phase reaction energies reveal that both the nonvariational and variational formulas for the correction give reliable correlation energies (98% or higher) and reaction energies (within 2 kJ mol-1 with a smaller statistical uncertainty) near the complete-basis-set limits by using just the aug-cc-pVDZ basis set. The nonvariational formula is found to be 2–10 times less expensive to evaluate than the variational one, though the latter yields energies that are bounded from below and is, therefore, slightly but systematically more accurate for energy differences. Being capable of using virtually any geminal form, the method confirms the best overall performance of the Slater-type geminal among 6 forms satisfying the same cusp conditions. Lastly, not having to precompute lower-dimensional integrals analytically, to store them on disk, or to transform them in a nonscalable dense-matrix-multiplication algorithm, the method scales favorably with both system size and computer size; the cost increases only as O(n4) with the number of orbitals (n), and its parallel efficiency reaches 99.9% of the ideal case on going from 16 to 4096 computer processors.},
doi = {10.1063/1.4964854},
url = {https://www.osti.gov/biblio/1473885},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 15,
volume = 145,
place = {United States},
year = {Fri Oct 21 00:00:00 EDT 2016},
month = {Fri Oct 21 00:00:00 EDT 2016}
}
Web of Science
Works referenced in this record:
Cusp Conditions for Molecular Wavefunctions
journal, July 1966
- Pack, Russell T.; Brown, W. Byers
- The Journal of Chemical Physics, Vol. 45, Issue 2
Møller-plesset calculations taking care of the correlation CUSP
journal, February 1987
- Klopper, Wim; Kutzelnigg, Werner
- Chemical Physics Letters, Vol. 134, Issue 1
New correlation factors for explicitly correlated electronic wave functions
journal, August 2005
- Tew, David P.; Klopper, Wim
- The Journal of Chemical Physics, Vol. 123, Issue 7
Thermodynamic limit of the energy density in a crystal
journal, January 2012
- Hirata, So; Ohnishi, Yu-ya
- Physical Chemistry Chemical Physics, Vol. 14, Issue 21
Second-order Møller–Plesset theory with linear R12 terms (MP2-R12) revisited: Auxiliary basis set method and massively parallel implementation
journal, July 2004
- Valeev, Edward F.; Janssen, Curtis L.
- The Journal of Chemical Physics, Vol. 121, Issue 3
Stochastic algorithm for size-extensive vibrational self-consistent field methods on fully anharmonic potential energy surfaces
journal, December 2014
- Hermes, Matthew R.; Hirata, So
- The Journal of Chemical Physics, Vol. 141, Issue 24
General orbital invariant MP2-F12 theory
journal, April 2007
- Werner, Hans-Joachim; Adler, Thomas B.; Manby, Frederick R.
- The Journal of Chemical Physics, Vol. 126, Issue 16
The calculation of excited state properties with quantum Monte Carlo
journal, November 1988
- Ceperley, D. M.; Bernu, B.
- The Journal of Chemical Physics, Vol. 89, Issue 10
Explicitly Correlated Electrons in Molecules
journal, December 2011
- Hättig, Christof; Klopper, Wim; Köhn, Andreas
- Chemical Reviews, Vol. 112, Issue 1
Computing molecular correlation energies with guaranteed precision
journal, September 2013
- Bischoff, Florian A.; Valeev, Edward F.
- The Journal of Chemical Physics, Vol. 139, Issue 11
Accurate quantum-chemical calculations using Gaussian-type geminal and Gaussian-type orbital basis sets: applications to atoms and diatomics
journal, January 2007
- Dahle, P?l; Helgaker, Trygve; Jonsson, Dan
- Physical Chemistry Chemical Physics, Vol. 9, Issue 24
R12 methods in explicitly correlated molecular electronic structure theory
journal, July 2006
- Klopper, Wim; Manby, Frederick R.; Ten-No, Seiichiro
- International Reviews in Physical Chemistry, Vol. 25, Issue 3
Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations
journal, June 2000
- Bak, Keld L.; Jørgensen, Poul; Olsen, Jeppe
- The Journal of Chemical Physics, Vol. 112, Issue 21
A new functional for variational calculation of atomic and molecular second-order correlation energies
journal, September 1982
- Szalewicz, Krzystof; Jeziorski, Bogumil; Monkhorst, Hendrik J.
- Chemical Physics Letters, Vol. 91, Issue 3
Stochastic evaluation of second-order Dyson self-energies
journal, April 2013
- Willow, Soohaeng Yoo; Kim, Kwang S.; Hirata, So
- The Journal of Chemical Physics, Vol. 138, Issue 16
Accurate quantum‐chemical calculations: The use of Gaussian‐type geminal functions in the treatment of electron correlation
journal, October 1996
- Persson, B. Joakim; Taylor, Peter R.
- The Journal of Chemical Physics, Vol. 105, Issue 14
Evaluation of molecular integrals over Gaussian basis functions
journal, July 1976
- Dupuis, Michel; Rys, John; King, Harry F.
- The Journal of Chemical Physics, Vol. 65, Issue 1
Investigation of the full configuration interaction quantum Monte Carlo method using homogeneous electron gas models
journal, June 2012
- Shepherd, James J.; Booth, George H.; Alavi, Ali
- The Journal of Chemical Physics, Vol. 136, Issue 24
Convergence Acceleration of Parallel Monte Carlo Second-Order Many-Body Perturbation Calculations Using Redundant Walkers
journal, September 2013
- Willow, Soohaeng Yoo; Hermes, Matthew R.; Kim, Kwang S.
- Journal of Chemical Theory and Computation, Vol. 9, Issue 10
Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. I. General theory
journal, February 1991
- Kutzelnigg, Werner; Klopper, Wim
- The Journal of Chemical Physics, Vol. 94, Issue 3
Rates of convergence of the partial‐wave expansions of atomic correlation energies
journal, March 1992
- Kutzelnigg, Werner; Morgan, John D.
- The Journal of Chemical Physics, Vol. 96, Issue 6
Impact of electron–electron cusp on configuration interaction energies
journal, July 2001
- Prendergast, David; Nolan, M.; Filippi, Claudia
- The Journal of Chemical Physics, Vol. 115, Issue 4
Improving on the resolution of the identity in linear R12 ab initio theories
journal, September 2004
- Valeev, Edward F.
- Chemical Physics Letters, Vol. 395, Issue 4-6
Symmetry-adapted integrals over many-electron basis functions and operators
journal, May 2001
- Dahle, P.; Taylor, P. R.
- Theoretical Chemistry Accounts, Vol. 105, Issue 6
Explicitly Correlated R12/F12 Methods for Electronic Structure
journal, December 2011
- Kong, Liguo; Bischoff, Florian A.; Valeev, Edward F.
- Chemical Reviews, Vol. 112, Issue 1
On the eigenfunctions of many-particle systems in quantum mechanics
journal, January 1957
- Kato, Tosio
- Communications on Pure and Applied Mathematics, Vol. 10, Issue 2
Erratum: “Stochastic many-body perturbation theory for anharmonic molecular vibrations” [J. Chem. Phys. 141, 084105 (2014)]
journal, September 2015
- Hermes, Matthew R.; Hirata, So
- The Journal of Chemical Physics, Vol. 143, Issue 12
Erratum: “Stochastic algorithm for size-extensive vibrational self-consistent field methods on fully anharmonic potential energy surfaces” [J. Chem. Phys. 141, 244111 (2014)]
journal, September 2015
- Hermes, Matthew R.; Hirata, So
- The Journal of Chemical Physics, Vol. 143, Issue 12
Variational formulation of perturbative explicitly-correlated coupled-cluster methods
journal, January 2008
- Torheyden, Martin; Valeev, Edward F.
- Physical Chemistry Chemical Physics, Vol. 10, Issue 23
Monte Carlo MP2 on Many Graphical Processing Units
journal, September 2016
- Doran, Alexander E.; Hirata, So
- Journal of Chemical Theory and Computation, Vol. 12, Issue 10
The lowest wave function of the symmetrical many particles system
journal, November 1940
- Bijl, A.
- Physica, Vol. 7, Issue 9
Publisher's Note: “A general formulation for the efficient evaluation of n -electron integrals over products of Gaussian charge distributions with Gaussian geminal functions” [J. Chem. Phys. 134, 244115 (2011)]
journal, September 2011
- Komornicki, Andrew; King, Harry F.
- The Journal of Chemical Physics, Vol. 135, Issue 12
Gaussian Geminals for Electron Pair Correlation
journal, December 1970
- Pan, Kee‐Chuan; King, Harry F.
- The Journal of Chemical Physics, Vol. 53, Issue 11
Revisiting the use of explicitly correlated geminals in coupled pair calculations: new perspectives and a proposal
journal, August 2005
- Monkhorst *, Hendrik J.
- Molecular Physics, Vol. 103, Issue 15-16
Stochastic many-body perturbation theory for anharmonic molecular vibrations
journal, August 2014
- Hermes, Matthew R.; Hirata, So
- The Journal of Chemical Physics, Vol. 141, Issue 8
Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo
journal, January 2010
- Cleland, Deidre; Booth, George H.; Alavi, Ali
- The Journal of Chemical Physics, Vol. 132, Issue 4
Applications of quantum Monte Carlo methods in condensed systems
journal, January 2011
- Kolorenč, Jindřich; Mitas, Lubos
- Reports on Progress in Physics, Vol. 74, Issue 2
�ber den Grundterm der Zweielektronenprobleme von H?, He, Li+, Be++ usw.
journal, March 1930
- Hylleraas, Egil A.
- Zeitschrift f�r Physik, Vol. 65, Issue 3-4
Note on an Approximation Treatment for Many-Electron Systems
journal, October 1934
- Møller, Chr.; Plesset, M. S.
- Physical Review, Vol. 46, Issue 7
Explicitly correlated local second-order perturbation theory with a frozen geminal correlation factor
journal, March 2006
- Manby, Frederick R.; Werner, Hans-Joachim; Adler, Thomas B.
- The Journal of Chemical Physics, Vol. 124, Issue 9
Explicitly correlated plane waves: Accelerating convergence in periodic wavefunction expansions
journal, August 2013
- Grüneis, Andreas; Shepherd, James J.; Alavi, Ali
- The Journal of Chemical Physics, Vol. 139, Issue 8
Density functional theory for systems of very many atoms
journal, November 1995
- Kohn, W.
- International Journal of Quantum Chemistry, Vol. 56, Issue 4
Communication: Stochastic evaluation of explicitly correlated second-order many-body perturbation energy
journal, January 2014
- Willow, Soohaeng Yoo; Zhang, Jinmei; Valeev, Edward F.
- The Journal of Chemical Physics, Vol. 140, Issue 3
Stochastic, real-space, imaginary-time evaluation of third-order Feynman–Goldstone diagrams
journal, January 2014
- Willow, Soohaeng Yoo; Hirata, So
- The Journal of Chemical Physics, Vol. 140, Issue 2
Calculation of the molecular integrals with the range-separated correlation factor
journal, March 2015
- Silkowski, Michał; Lesiuk, Michał; Moszynski, Robert
- The Journal of Chemical Physics, Vol. 142, Issue 12
Quantum Monte Carlo simulations of solids
journal, January 2001
- Foulkes, W. M. C.; Mitas, L.; Needs, R. J.
- Reviews of Modern Physics, Vol. 73, Issue 1
Explicitly correlated second-order Møller–Plesset methods with auxiliary basis sets
journal, April 2002
- Klopper, Wim; Samson, Claire C. M.
- The Journal of Chemical Physics, Vol. 116, Issue 15
Molecular integrals over Gaussian-type geminal basis functions
journal, October 1997
- Persson, B. Joakim; Taylor, Peter R.
- Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4
Second-Order Many-Body Perturbation Theory: An Eternal Frontier
journal, December 2013
- Hirata, So; He, Xiao; Hermes, Matthew R.
- The Journal of Physical Chemistry A, Vol. 118, Issue 4
Communication: Excited states, dynamic correlation functions and spectral properties from full configuration interaction quantum Monte Carlo
journal, November 2012
- Booth, George H.; Chan, Garnet Kin-Lic
- The Journal of Chemical Physics, Vol. 137, Issue 19
Error estimates on averages of correlated data
journal, July 1989
- Flyvbjerg, H.; Petersen, H. G.
- The Journal of Chemical Physics, Vol. 91, Issue 1
Central Fields and Rydberg Formulas in Wave Mechanics
journal, March 1928
- Slater, J. C.
- Physical Review, Vol. 31, Issue 3
Projector Monte Carlo method based on configuration state functions. Test applications to the H4 system and dissociation of LiH
journal, October 2008
- Ohtsuka, Yuhki; Nagase, Shigeru
- Chemical Physics Letters, Vol. 463, Issue 4-6
Extensivity of Energy and Electronic and Vibrational Structure Methods for Crystals
journal, May 2012
- Hirata, So; Keçeli, Murat; Ohnishi, Yu-ya
- Annual Review of Physical Chemistry, Vol. 63, Issue 1
Numerical solution of the Sinanoǧlu equation using a multicentre radial-angular grid
journal, June 2016
- Hirata, So; Shiozaki, Toru; Johnson, Cole M.
- Molecular Physics, Vol. 115, Issue 5
Tensor Contraction Engine: Abstraction and Automated Parallel Implementation of Configuration-Interaction, Coupled-Cluster, and Many-Body Perturbation Theories
journal, November 2003
- Hirata, So
- The Journal of Physical Chemistry A, Vol. 107, Issue 46
Expeditious Stochastic Approach for MP2 Energies in Large Electronic Systems
journal, December 2012
- Neuhauser, Daniel; Rabani, Eran; Baer, Roi
- Journal of Chemical Theory and Computation, Vol. 9, Issue 1
Initiation of explicitly correlated Slater-type geminal theory
journal, November 2004
- Ten-no, Seiichiro
- Chemical Physics Letters, Vol. 398, Issue 1-3
Analysis of the errors in explicitly correlated electronic structure theory
journal, January 2005
- May, Andrew J.; Valeev, Edward; Polly, Robert
- Physical Chemistry Chemical Physics, Vol. 7, Issue 14
Ground state of the fermion one-component plasma: A Monte Carlo study in two and three dimensions
journal, October 1978
- Ceperley, D.
- Physical Review B, Vol. 18, Issue 7
Accuracy of electronic wave functions in quantum Monte Carlo: The effect of high-order correlations
journal, August 1997
- Huang, Chien-Jung; Umrigar, C. J.; Nightingale, M. P.
- The Journal of Chemical Physics, Vol. 107, Issue 8
Combining explicitly correlated R12 and Gaussian geminal electronic structure theories
journal, December 2006
- Valeev, Edward F.
- The Journal of Chemical Physics, Vol. 125, Issue 24
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010
- Valiev, M.; Bylaska, E. J.; Govind, N.
- Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489
New implementation of second-order Møller-Plesset perturbation theory with an analytic Slater-type geminal
journal, January 2007
- Ten-no, Seiichiro
- The Journal of Chemical Physics, Vol. 126, Issue 1
Stochastic evaluation of second-order many-body perturbation energies
journal, November 2012
- Willow, Soohaeng Yoo; Kim, Kwang S.; Hirata, So
- The Journal of Chemical Physics, Vol. 137, Issue 20
Efficient recursive computation of molecular integrals over Cartesian Gaussian functions
journal, April 1986
- Obara, S.; Saika, A.
- The Journal of Chemical Physics, Vol. 84, Issue 7
Computing many-body wave functions with guaranteed precision: The first-order Møller-Plesset wave function for the ground state of helium atom
journal, September 2012
- Bischoff, Florian A.; Harrison, Robert J.; Valeev, Edward F.
- The Journal of Chemical Physics, Vol. 137, Issue 10
LI. The zero-point energy of a system of particles
journal, May 1949
- Dingle, R. B.
- The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 40, Issue 304
Equation of State Calculations by Fast Computing Machines
journal, June 1953
- Metropolis, Nicholas; Rosenbluth, Arianna W.; Rosenbluth, Marshall N.
- The Journal of Chemical Physics, Vol. 21, Issue 6
Elimination of Coulombic infinities through transformation of the Hamiltonian
journal, November 1998
- Nooijen, Marcel; Bartlett, Rodney J.
- The Journal of Chemical Physics, Vol. 109, Issue 19
One- and two-electron integrals over cartesian gaussian functions
journal, February 1978
- McMurchie, Larry E.; Davidson, Ernest R.
- Journal of Computational Physics, Vol. 26, Issue 2
Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space
journal, January 2009
- Booth, George H.; Thom, Alex J. W.; Alavi, Ali
- The Journal of Chemical Physics, Vol. 131, Issue 5
Local configuration interaction: An efficient approach for larger molecules
journal, January 1985
- Sæbø, Svein; Pulay, Peter
- Chemical Physics Letters, Vol. 113, Issue 1
Quantum Monte Carlo Method using Phase-Free Random Walks with Slater Determinants
journal, April 2003
- Zhang, Shiwei; Krakauer, Henry
- Physical Review Letters, Vol. 90, Issue 13
Stochastic determination of effective Hamiltonian for the full configuration interaction solution of quasi-degenerate electronic states
journal, April 2013
- Ten-no, Seiichiro
- The Journal of Chemical Physics, Vol. 138, Issue 16
Explicitly correlated second order perturbation theory: Introduction of a rational generator and numerical quadratures
journal, January 2004
- Ten-no, Seiichiro
- The Journal of Chemical Physics, Vol. 121, Issue 1
Explicitly correlated electronic structure theory from R12/F12 ansätze: Explicitly correlated electronic structure theory
journal, May 2011
- Ten-no, Seiichiro; Noga, Jozef
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 1
Diagrammatic Monte Carlo for correlated fermions
journal, April 2010
- Kozik, E.; Van Houcke, K.; Gull, E.
- EPL (Europhysics Letters), Vol. 90, Issue 1
M ONTE C ARLO M ETHODS IN E LECTRONIC S TRUCTURES FOR L ARGE S YSTEMS
journal, October 2000
- Lüchow, Arne; Anderson, James B.
- Annual Review of Physical Chemistry, Vol. 51, Issue 1
Ground State of the Electron Gas by a Stochastic Method
journal, August 1980
- Ceperley, D. M.; Alder, B. J.
- Physical Review Letters, Vol. 45, Issue 7, p. 566-569
Computation of two-electron Gaussian integrals for wave functions including the correlation factor r12exp(−γr122)
journal, November 2002
- Samson, Claire C. M.; Klopper, Wim; Helgaker, Trygve
- Computer Physics Communications, Vol. 149, Issue 1
r 12-Dependent terms in the wave function as closed sums of partial wave amplitudes for large l
journal, December 1985
- Kutzelnigg, Werner
- Theoretica Chimica Acta, Vol. 68, Issue 6
Basis-set convergence of correlated calculations on water
journal, June 1997
- Helgaker, Trygve; Klopper, Wim; Koch, Henrik
- The Journal of Chemical Physics, Vol. 106, Issue 23
Prediction of Reaction Barriers and Thermochemical Properties with Explicitly Correlated Coupled-Cluster Methods: A Basis Set Assessment
journal, August 2012
- Zhang, Jinmei; Valeev, Edward F.
- Journal of Chemical Theory and Computation, Vol. 8, Issue 9
Local Treatment of Electron Correlation
journal, October 1993
- Saebo, S.; Pulay, P.
- Annual Review of Physical Chemistry, Vol. 44, Issue 1
Atomic and molecular correlation energies with explicitly correlated Gaussian geminals. I. Second‐order perturbation treatment for He, Be, H 2 , and LiH
journal, February 1983
- Szalewicz, Krzysztof; Jeziorski, Bogumil; Monkhorst, Hendrik J.
- The Journal of Chemical Physics, Vol. 78, Issue 3
A general formulation for the efficient evaluation of n -electron integrals over products of Gaussian charge distributions with Gaussian geminal functions
journal, June 2011
- Komornicki, Andrew; King, Harry F.
- The Journal of Chemical Physics, Vol. 134, Issue 24
Second-order Møller-Plesset perturbation theory with terms linear in the interelectronic coordinates and exact evaluation of three-electron integrals
journal, March 2002
- Wind, Peter; Klopper, Wim; Helgaker, Trygve
- Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 107, Issue 3
Works referencing / citing this record:
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journal, November 2018
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- The Journal of Chemical Physics, Vol. 149, Issue 17
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text, January 2018
- Kunitsa, Alexander A.; Hirata, So
- arXiv