Monte Carlo MP2-F12 for Noncovalent Interactions: The C60 Dimer

Doran, Alexander E.; Qiu, David L.; Hirata, So

doi:10.1021/acs.jpca.1c05021

Title: Monte Carlo MP2-F12 for Noncovalent Interactions: The C₆₀ Dimer

Journal Article · Tue Aug 17 00:00:00 EDT 2021 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.1c05021· OSTI ID:1818888

^[1]; Qiu, David L. ^[2];

^[3]

Univ. of Illinois at Urbana-Champaign, IL (United States); Quantum Simulation Technologies, Inc., Cambridge, MA (United States)
Univ. of Illinois at Urbana-Champaign, IL (United States); Helium Development, LLC., Port Orchard, WA (United States)
Univ. of Illinois at Urbana-Champaign, IL (United States)

A scalable stochastic algorithm is presented that can evaluate explicitly correlated (F12) second-order many-body perturbation (MP2) energies of weak, noncovalent, intermolecular interactions. It first transforms the formulas of the MP2 and F12 energy differences into a short sum of high-dimensional integrals of Green’s functions in real space and imaginary time. Furthermore, these integrals are then evaluated by the Monte Carlo method augmented by parallel execution, redundant-walker convergence acceleration, direct-sampling autocorrelation elimination, and control-variate error reduction. By sharing electron-pair walkers across the supermolecule and its subsystems spanned by the joint basis set, the statistical uncertainty is reduced by one to 2 orders of magnitude in the MP2 binding energy corrected for the basis-set incompleteness and superposition errors. The method predicts the MP2-F12/aug-cc-pVDZ binding energy of 19.1 ± 4.0 kcal mol^–1 for the C₆₀ dimer at the center distance of 9.748 Å.

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Research Organization:: Univ. of Illinois at Urbana-Champaign, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: SC0006028

OSTI ID:: 1818888

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 125, Issue 33; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (85)

Communication: Stochastic evaluation of explicitly correlated second-order many-body perturbation energy Willow, Soohaeng Yoo; Zhang, Jinmei; Valeev, Edward F. The Journal of Chemical Physics, Vol. 140, Issue 3 https://doi.org/10.1063/1.4862255	journal	January 2014
Stochastic, real-space, imaginary-time evaluation of third-order Feynman–Goldstone diagrams Willow, Soohaeng Yoo; Hirata, So The Journal of Chemical Physics, Vol. 140, Issue 2 https://doi.org/10.1063/1.4861561	journal	January 2014
Expeditious Stochastic Calculation of Random-Phase Approximation Energies for Thousands of Electrons in Three Dimensions Neuhauser, Daniel; Rabani, Eran; Baer, Roi The Journal of Physical Chemistry Letters, Vol. 4, Issue 7 https://doi.org/10.1021/jz3021606	journal	March 2013
Quantum Monte Carlo Study of the Water Dimer Binding Energy and Halogen−π Interactions Yang, D. ChangMo; Kim, Dong Yeon; Kim, Kwang S. The Journal of Physical Chemistry A, Vol. 123, Issue 36 https://doi.org/10.1021/acs.jpca.9b04072	journal	August 2019
Symmetry-adapted perturbation theory of intermolecular forces: Symmetry-adapted perturbation theory Szalewicz, Krzysztof Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2 https://doi.org/10.1002/wcms.86	journal	August 2011
Quantum Monte Carlo simulations of solids Foulkes, W. M. C.; Mitas, L.; Needs, R. J. Reviews of Modern Physics, Vol. 73, Issue 1 https://doi.org/10.1103/RevModPhys.73.33	journal	January 2001
Projector Monte Carlo method based on Slater determinants: a new sampling method for singlet state calculations Ohtsuka, Yuhki; Nagase, Shigeru Theoretical Chemistry Accounts, Vol. 130, Issue 2-3 https://doi.org/10.1007/s00214-011-1030-9	journal	September 2011
Stochastic evaluation of fourth-order many-body perturbation energies Doran, Alexander E.; Hirata, So The Journal of Chemical Physics, Vol. 154, Issue 13 https://doi.org/10.1063/5.0047798	journal	April 2021
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs Jurečka, Petr; Šponer, Jiří; Černý, Jiří Physical Chemistry Chemical Physics, Vol. 8, Issue 17, p. 1985-1993 https://doi.org/10.1039/B600027D	journal	January 2006
Structure of the Benzene Dimer—Governed by Dynamics Schnell, Melanie; Erlekam, Undine; Bunker, P. R. Angewandte Chemie International Edition, Vol. 52, Issue 19 https://doi.org/10.1002/anie.201300653	journal	April 2013
High accuracy benchmark calculations on the benzene dimer potential energy surface Janowski, Tomasz; Pulay, Peter Chemical Physics Letters, Vol. 447, Issue 1-3 https://doi.org/10.1016/j.cplett.2007.09.003	journal	October 2007
Brueckner-Goldstone quantum Monte Carlo for correlation energies and quasiparticle energy bands of one-dimensional solids Willow, Soohaeng Yoo; Kim, Kwang S.; Hirata, So Physical Review B, Vol. 90, Issue 20 https://doi.org/10.1103/PhysRevB.90.201110	journal	November 2014
Projector Monte Carlo method based on configuration state functions. Test applications to the H4 system and dissociation of LiH Ohtsuka, Yuhki; Nagase, Shigeru Chemical Physics Letters, Vol. 463, Issue 4-6 https://doi.org/10.1016/j.cplett.2008.08.090	journal	October 2008
Semistochastic Projector Monte Carlo Method Petruzielo, F. R.; Holmes, A. A.; Changlani, Hitesh J. Physical Review Letters, Vol. 109, Issue 23 https://doi.org/10.1103/PhysRevLett.109.230201	journal	December 2012
Communication: Benzene dimer—The free energy landscape Kumar Tummanapelli, Anil; Vasudevan, Sukumaran The Journal of Chemical Physics, Vol. 139, Issue 20 https://doi.org/10.1063/1.4834855	journal	November 2013
Converging High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions Deustua, J. Emiliano; Shen, Jun; Piecuch, Piotr Physical Review Letters, Vol. 119, Issue 22 https://doi.org/10.1103/PhysRevLett.119.223003	journal	November 2017
Expeditious Stochastic Approach for MP2 Energies in Large Electronic Systems Neuhauser, Daniel; Rabani, Eran; Baer, Roi Journal of Chemical Theory and Computation, Vol. 9, Issue 1 https://doi.org/10.1021/ct300946j	journal	December 2012
A Guided Stochastic Energy-Domain Formulation of the Second Order Møller–Plesset Perturbation Theory Ge, Qinghui; Gao, Yi; Baer, Roi The Journal of Physical Chemistry Letters, Vol. 5, Issue 1 https://doi.org/10.1021/jz402206m	journal	December 2013
Accurate ab Initio Binding Energies of the Benzene Dimer Park, Young Choon; Lee, Jae Shin The Journal of Physical Chemistry A, Vol. 110, Issue 15 https://doi.org/10.1021/jp0582888	journal	April 2006
Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory Garniron, Yann; Scemama, Anthony; Loos, Pierre-François The Journal of Chemical Physics, Vol. 147, Issue 3 https://doi.org/10.1063/1.4992127	journal	July 2017
Initiation of explicitly correlated Slater-type geminal theory Ten-no, Seiichiro Chemical Physics Letters, Vol. 398, Issue 1-3 https://doi.org/10.1016/j.cplett.2004.09.041	journal	November 2004
Estimates of the Ab Initio Limit for π−π Interactions: The Benzene Dimer Sinnokrot, Mutasem Omar; Valeev, Edward F.; Sherrill, C. David Journal of the American Chemical Society, Vol. 124, Issue 36 https://doi.org/10.1021/ja025896h	journal	September 2002
Evidence for van der Waals adhesion in gecko setae Autumn, K.; Sitti, M.; Liang, Y. A. Proceedings of the National Academy of Sciences, Vol. 99, Issue 19 https://doi.org/10.1073/pnas.192252799	journal	August 2002
Stochastic evaluation of second-order Dyson self-energies Willow, Soohaeng Yoo; Kim, Kwang S.; Hirata, So The Journal of Chemical Physics, Vol. 138, Issue 16 https://doi.org/10.1063/1.4801862	journal	April 2013
Multireference Stochastic Coupled Cluster Filip, Maria-Andreea; Scott, Charles J. C.; Thom, Alex J. W. Journal of Chemical Theory and Computation, Vol. 15, Issue 12 https://doi.org/10.1021/acs.jctc.9b00741	journal	October 2019
Explicit correlation factors Johnson, Cole M.; Hirata, So; Ten-no, Seiichiro Chemical Physics Letters, Vol. 683 https://doi.org/10.1016/j.cplett.2017.02.072	journal	September 2017
Large scale parallelization in stochastic coupled cluster Spencer, J. S.; Neufeld, V. A.; Vigor, W. A. The Journal of Chemical Physics, Vol. 149, Issue 20 https://doi.org/10.1063/1.5047420	journal	November 2018
Interaction Energy of Large Molecules from Restrained Denominator MP2-F12 Ohnishi, Yu-ya; Ishimura, Kazuya; Ten-no, Seiichiro Journal of Chemical Theory and Computation, Vol. 10, Issue 11 https://doi.org/10.1021/ct500738g	journal	October 2014
Stochastic evaluation of second-order many-body perturbation energies Willow, Soohaeng Yoo; Kim, Kwang S.; Hirata, So The Journal of Chemical Physics, Vol. 137, Issue 20 https://doi.org/10.1063/1.4768697	journal	November 2012
New implementation of second-order Møller-Plesset perturbation theory with an analytic Slater-type geminal Ten-no, Seiichiro The Journal of Chemical Physics, Vol. 126, Issue 1 https://doi.org/10.1063/1.2403853	journal	January 2007
Convergence acceleration of Monte Carlo many-body perturbation methods by direct sampling Doran, Alexander E.; Hirata, So The Journal of Chemical Physics, Vol. 153, Issue 10 https://doi.org/10.1063/5.0020583	journal	September 2020
Convergence acceleration of Monte Carlo many-body perturbation methods by using many control variates Doran, Alexander E.; Hirata, So The Journal of Chemical Physics, Vol. 153, Issue 9 https://doi.org/10.1063/5.0020584	journal	September 2020
Investigation of the full configuration interaction quantum Monte Carlo method using homogeneous electron gas models Shepherd, James J.; Booth, George H.; Alavi, Ali The Journal of Chemical Physics, Vol. 136, Issue 24 https://doi.org/10.1063/1.4720076	journal	June 2012
Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes Jeziorski, Bogumil; Moszynski, Robert; Szalewicz, Krzysztof Chemical Reviews, Vol. 94, Issue 7 https://doi.org/10.1021/cr00031a008	journal	November 1994
Potential Energy Surface of the Benzene Dimer: Ab Initio Theoretical Study Hobza, Pavel; Selzle, Heinrich L.; Schlag, Edward W. Journal of the American Chemical Society, Vol. 116, Issue 8 https://doi.org/10.1021/ja00087a041	journal	April 1994
Convergence Acceleration of Parallel Monte Carlo Second-Order Many-Body Perturbation Calculations Using Redundant Walkers Willow, Soohaeng Yoo; Hermes, Matthew R.; Kim, Kwang S. Journal of Chemical Theory and Computation, Vol. 9, Issue 10 https://doi.org/10.1021/ct400557z	journal	September 2013
Energy benchmarks for methane-water systems from quantum Monte Carlo and second-order Møller-Plesset calculations Gillan, M. J.; Alfè, D.; Manby, F. R. The Journal of Chemical Physics, Vol. 143, Issue 10 https://doi.org/10.1063/1.4926444	journal	July 2015
Evaluating two-electron-repulsion integrals over arbitrary orbitals using zero variance Monte Carlo: Application to full configuration interaction calculations with Slater-type orbitals Caffarel, Michel The Journal of Chemical Physics, Vol. 151, Issue 6 https://doi.org/10.1063/1.5114703	journal	August 2019
Molecular Handshake: Recognition through Weak Noncovalent Interactions Murthy, Parvathi S. Journal of Chemical Education, Vol. 83, Issue 7 https://doi.org/10.1021/ed083p1010	journal	July 2006
Benchmark Theoretical Study of the π–π Binding Energy in the Benzene Dimer Miliordos, Evangelos; Aprà, Edoardo; Xantheas, Sotiris S. The Journal of Physical Chemistry A, Vol. 118, Issue 35 https://doi.org/10.1021/jp5024235	journal	May 2014
On the Importance and Origin of Aromatic Interactions in Chemistry and Biodisciplines Riley, Kevin E.; Hobza, Pavel Accounts of Chemical Research, Vol. 46, Issue 4 https://doi.org/10.1021/ar300083h	journal	June 2012
Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space Booth, George H.; Thom, Alex J. W.; Alavi, Ali The Journal of Chemical Physics, Vol. 131, Issue 5 https://doi.org/10.1063/1.3193710	journal	January 2009
Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods Grant Hill, J.; Platts, James A.; Werner, Hans-Joachim Physical Chemistry Chemical Physics, Vol. 8, Issue 35 https://doi.org/10.1039/b608623c	journal	January 2006
Monte Carlo Second- and Third-Order Many-Body Green’s Function Methods with Frequency-Dependent, Nondiagonal Self-Energy Doran, Alexander E.; Hirata, So Journal of Chemical Theory and Computation, Vol. 15, Issue 11 https://doi.org/10.1021/acs.jctc.9b00693	journal	October 2019
Stochastic determination of effective Hamiltonian for the full configuration interaction solution of quasi-degenerate electronic states Ten-no, Seiichiro The Journal of Chemical Physics, Vol. 138, Issue 16 https://doi.org/10.1063/1.4802766	journal	April 2013
A Survey of the Role of Noncovalent Sulfur Interactions in Drug Design Beno, Brett R.; Yeung, Kap-Sun; Bartberger, Michael D. Journal of Medicinal Chemistry, Vol. 58, Issue 11 https://doi.org/10.1021/jm501853m	journal	March 2015
Quantum Monte Carlo for Ab Initio calculations of energy-relevant materials Wagner, Lucas K. International Journal of Quantum Chemistry, Vol. 114, Issue 2 https://doi.org/10.1002/qua.24526	journal	August 2013
Introduction to the Variational and Diffusion Monte Carlo Methods Toulouse, Julien; Assaraf, Roland; Umrigar, Cyrus J. Advances in Quantum Chemistry https://doi.org/10.1016/bs.aiq.2015.07.003	book	January 2016
Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy Dubecký, Matúš; Jurečka, Petr; Derian, René Journal of Chemical Theory and Computation, Vol. 9, Issue 10 https://doi.org/10.1021/ct4006739	journal	September 2013
Metropolis Evaluation of the Hartree–Fock Exchange Energy Cytter, Yael; Neuhauser, Daniel; Baer, Roi Journal of Chemical Theory and Computation, Vol. 10, Issue 10 https://doi.org/10.1021/ct500450w	journal	September 2014
Monte Carlo MP2 on Many Graphical Processing Units Doran, Alexander E.; Hirata, So Journal of Chemical Theory and Computation, Vol. 12, Issue 10 https://doi.org/10.1021/acs.jctc.6b00588	journal	September 2016
Perturbation expansion theory corrected from basis set superposition error II. Charge transfer, pair correlationand dispersion terms Iwata, Suehiro; Nagata, Takeshi Theoretical Chemistry Accounts, Vol. 117, Issue 1 https://doi.org/10.1007/s00214-006-0157-6	journal	September 2006
Explicitly correlated second order perturbation theory: Introduction of a rational generator and numerical quadratures Ten-no, Seiichiro The Journal of Chemical Physics, Vol. 121, Issue 1 https://doi.org/10.1063/1.1757439	journal	January 2004
Noncovalent Interactions by Quantum Monte Carlo Dubecký, Matúš; Mitas, Lubos; Jurečka, Petr Chemical Reviews, Vol. 116, Issue 9 https://doi.org/10.1021/acs.chemrev.5b00577	journal	April 2016
M ONTE C ARLO M ETHODS IN E LECTRONIC S TRUCTURES FOR L ARGE S YSTEMS Lüchow, Arne; Anderson, James B. Annual Review of Physical Chemistry, Vol. 51, Issue 1 https://doi.org/10.1146/annurev.physchem.51.1.501	journal	October 2000
Fast and accurate quantum Monte Carlo for molecular crystals Zen, Andrea; Brandenburg, Jan Gerit; Klimeš, Jiří Proceedings of the National Academy of Sciences, Vol. 115, Issue 8 https://doi.org/10.1073/pnas.1715434115	journal	February 2018
Stochastic Self-Consistent Second-Order Green’s Function Method for Correlation Energies of Large Electronic Systems Neuhauser, Daniel; Baer, Roi; Zgid, Dominika Journal of Chemical Theory and Computation, Vol. 13, Issue 11 https://doi.org/10.1021/acs.jctc.7b00792	journal	October 2017
Quantum Monte Carlo benchmarking of large noncovalent complexes in the L7 benchmark set Benali, Anouar; Shin, Hyeondeok; Heinonen, Olle The Journal of Chemical Physics, Vol. 153, Issue 19 https://doi.org/10.1063/5.0026275	journal	November 2020
Accurate Intermolecular Potential for the C ₆₀ Dimer: The Performance of Different Levels of Quantum Theory Sharapa, Dmitry I.; Margraf, Johannes T.; Hesselmann, Andreas Journal of Chemical Theory and Computation, Vol. 13, Issue 1 https://doi.org/10.1021/acs.jctc.6b00869	journal	December 2016
A quantum chemistry study of benzene dimer Jaffe, Richard L.; Smith, Grant D. The Journal of Chemical Physics, Vol. 105, Issue 7 https://doi.org/10.1063/1.472140	journal	August 1996
Monte Carlo explicitly correlated second-order many-body perturbation theory Johnson, Cole M.; Doran, Alexander E.; Zhang, Jinmei The Journal of Chemical Physics, Vol. 145, Issue 15 https://doi.org/10.1063/1.4964854	journal	October 2016
The Nature of Stacking Interactions between Organic Molecules Elucidated by Analysis of Crystal Structures. Dahl, Tor; Kozma, David; Ács, Mária Acta Chemica Scandinavica, Vol. 48 https://doi.org/10.3891/acta.chem.scand.48-0095	journal	January 1994
Potential Energy Surface for the Benzene Dimer and Perturbational Analysis of π−π Interactions Podeszwa, Rafał; Bukowski, Robert; Szalewicz, Krzysztof The Journal of Physical Chemistry A, Vol. 110, Issue 34 https://doi.org/10.1021/jp064095o	journal	August 2006
Nature and magnitude of aromatic base stacking in DNA and RNA: Quantum chemistry, molecular mechanics and experiment Šponer, Jiří; Šponer, Judit E.; Mládek, Arnošt Biopolymers https://doi.org/10.1002/bip.22322	journal	June 2013
Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo Cleland, Deidre; Booth, George H.; Alavi, Ali The Journal of Chemical Physics, Vol. 132, Issue 4 https://doi.org/10.1063/1.3302277	journal	January 2010
Applications of quantum Monte Carlo methods in condensed systems Kolorenč, Jindřich; Mitas, Lubos Reports on Progress in Physics, Vol. 74, Issue 2 https://doi.org/10.1088/0034-4885/74/2/026502	journal	January 2011
Stochastic multi-reference perturbation theory with application to the linearized coupled cluster method Jeanmairet, Guillaume; Sharma, Sandeep; Alavi, Ali The Journal of Chemical Physics, Vol. 146, Issue 4 https://doi.org/10.1063/1.4974177	journal	January 2017
Basis set effects on the calculated bonding energies of neutral benzene dimers: importance of diffuse polarization functions Tsuzuki, Seiji; Uchimaru, Tadafumi; Mikami, Masuhiro Chemical Physics Letters, Vol. 252, Issue 3-4 https://doi.org/10.1016/0009-2614(96)00173-X	journal	April 1996
Ground State of the Electron Gas by a Stochastic Method Ceperley, D. M.; Alder, B. J. Physical Review Letters, Vol. 45, Issue 7, p. 566-569 https://doi.org/10.1103/PhysRevLett.45.566	journal	August 1980
Multi-state effective Hamiltonian and size-consistency corrections in stochastic configuration interactions Ten-no, Seiichiro L. The Journal of Chemical Physics, Vol. 147, Issue 24 https://doi.org/10.1063/1.5003222	journal	December 2017
On the T-shaped structures of the benzene dimer DiStasio, Robert A.; von Helden, Gert; Steele, Ryan P. Chemical Physics Letters, Vol. 437, Issue 4-6 https://doi.org/10.1016/j.cplett.2007.02.034	journal	April 2007
Linear-scaling and parallelisable algorithms for stochastic quantum chemistry Booth, George H.; Smart, Simon D.; Alavi, Ali Molecular Physics, Vol. 112, Issue 14 https://doi.org/10.1080/00268976.2013.877165	journal	January 2014
Stochastic many-body perturbation theory for electron correlation energies Li, Zhendong The Journal of Chemical Physics, Vol. 151, Issue 24 https://doi.org/10.1063/1.5128719	journal	December 2019
Quantum Monte Carlo and Related Approaches Austin, Brian M.; Zubarev, Dmitry Yu.; Lester, William A. Chemical Reviews, Vol. 112, Issue 1 https://doi.org/10.1021/cr2001564	journal	December 2011
Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding Al-Hamdani, Yasmine S.; Alfè, Dario; von Lilienfeld, O. Anatole The Journal of Chemical Physics, Vol. 141, Issue 18 https://doi.org/10.1063/1.4898356	journal	November 2014
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors Boys, S.F.; Bernardi, F. Molecular Physics, Vol. 19, Issue 4, p. 553-566 https://doi.org/10.1080/00268977000101561	journal	October 1970
Modeling Polymorphic Molecular Crystals with Electronic Structure Theory Beran, Gregory J. O. Chemical Reviews, Vol. 116, Issue 9 https://doi.org/10.1021/acs.chemrev.5b00648	journal	March 2016
Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces Liu, Wei; Tkatchenko, Alexandre; Scheffler, Matthias Accounts of Chemical Research, Vol. 47, Issue 11 https://doi.org/10.1021/ar500118y	journal	June 2014
Projector Monte Carlo method based on Slater determinants: Test application to singlet excited states of H2O and LiF Ohtsuka, Yuhki; Nagase, Shigeru Chemical Physics Letters, Vol. 485, Issue 4-6 https://doi.org/10.1016/j.cplett.2009.12.047	journal	January 2010
Ab Initio Molecular Crystal Structures, Spectra, and Phase Diagrams Hirata, So; Gilliard, Kandis; He, Xiao Accounts of Chemical Research, Vol. 47, Issue 9 https://doi.org/10.1021/ar500041m	journal	April 2014
Meldola Lecture. The role of aromatic interactions in molecular recognition Hunter, Christopher A. Chemical Society Reviews, Vol. 23, Issue 2 https://doi.org/10.1039/cs9942300101	journal	January 1994
Assembly and encapsulation with self-complementary molecules Rebek, Julius Chemical Society Reviews, Vol. 25, Issue 4 https://doi.org/10.1039/cs9962500255	journal	January 1996
Stochastic Resolution of Identity for Real-Time Second-Order Green’s Function: Ionization Potential and Quasi-Particle Spectrum Dou, Wenjie; Takeshita, Tyler Y.; Chen, Ming Journal of Chemical Theory and Computation, Vol. 15, Issue 12 https://doi.org/10.1021/acs.jctc.9b00918	journal	October 2019
Monte Carlo explicitly correlated many-body Green’s function theory Johnson, Cole M.; Doran, Alexander E.; Ten-no, Seiichiro L. The Journal of Chemical Physics, Vol. 149, Issue 17 https://doi.org/10.1063/1.5054610	journal	November 2018
Stochastic Formulation of the Resolution of Identity: Application to Second Order Møller–Plesset Perturbation Theory Takeshita, Tyler Y.; de Jong, Wibe A.; Neuhauser, Daniel Journal of Chemical Theory and Computation, Vol. 13, Issue 10 https://doi.org/10.1021/acs.jctc.7b00343	journal	September 2017

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Noncovalent interaction
van der Waals forces
Monte Carlo integration
Many-body perturbation theory
Quantum Monte Carlo
Hydrocarbons
Oligomers
Interaction energies
Basis sets
Chemical calculations

Title: Monte Carlo MP2-F12 for Noncovalent Interactions: The C60 Dimer

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Title: Monte Carlo MP2-F12 for Noncovalent Interactions: The C₆₀ Dimer