Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

Garniron, Yann; Applencourt, Thomas; Gasperich, Kevin; Benali, Anouar; Ferté, Anthony; Paquier, Julien; Pradines, Barthélémy; Assaraf, Roland; Reinhardt, Peter; Toulouse, Julien; Barbaresco, Pierrette; Renon, Nicolas; David, Grégoire; Malrieu, Jean-Paul; Véril, Mickaël; Caffarel, Michel; Loos, Pierre-François; Giner, Emmanuel; Scemama, Anthony

doi:10.1021/acs.jctc.9b00176

Title: Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

Journal Article · 13 May 2019 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.9b00176 · OSTI ID:1530067

Garniron, Yann ^[1]; Applencourt, Thomas ^[2];

^[3];

^[2]; Ferté, Anthony ^[4]; Paquier, Julien ^[4]; Pradines, Barthélémy ^[5]; Assaraf, Roland ^[4];

^[4]; Toulouse, Julien ^[4]; Barbaresco, Pierrette ^[6]; Renon, Nicolas ^[6]; David, Grégoire ^[7];

^[1]; Véril, Mickaël ^[1]; Caffarel, Michel ^[1];

^[1];

^[4]; Scemama, Anthony ^[1]

Univ. of Toulouse (France). Lab. of Physical Chemistry
Argonne National Lab. (ANL), Lemont, IL (United States)
Argonne National Lab. (ANL), Lemont, IL (United States); Univ. of Pittsburgh, PA (United States)
Sorbonne Univ., Paris (France). Lab. of Theoretical Physics and Chemistry
Sorbonne Univ., Paris (France). Lab. of Theoretical Physics and Chemistry; Sorbonne Univ., Paris (France). Inst. for Computing and Data Science (ISCD)
Univ. of Toulouse (France). Calculation in Midi-Pyrénées (CALMIP)
Aix-Marseille Univ., and CNRS, Marseille (France)

Quantum chemistry is a discipline which relies heavily on very expensive numerical computations. The scaling of correlated wave function methods lies, in their standard implementation, between $$\mathcal{O}$$(N⁵) and $$\mathcal{O}$$(c^N), where N is proportional to the system size. Thus, performing accurate calculations on chemically meaningful systems requires (i) approximations that can lower the computational scaling and (ii) efficient implementations that take advantage of modern massively parallel architectures. Quantum Package is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods and multireference second-order perturbation theory (PT2). The determinant-driven framework allows the programmer to include any arbitrary set of determinants in the reference space, hence providing greater methodological freedom. The sCI method implemented in Quantum Package is based on the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) algorithm which complements the variational sCI energy with a PT2 correction. Additional external plugins have been recently added to perform calculations with multireference coupled cluster theory and range-separated density-functional theory. All the programs are developed with the IRPF90 code generator, which simplifies collaborative work and the development of new features. Quantum Package strives to allow easy implementation and experimentation of new methods, while making parallel computation as simple and efficient as possible on modern supercomputer architectures. Currently, the code enables, routinely, to realize runs on roughly 2 000 CPU cores, with tens of millions of determinants in the reference space. Furthermore, we have been able to push up to 12 288 cores in order to test its parallel efficiency. In the present manuscript, we also present some key new developments: (i) a renormalized second-order perturbative correction for efficient extrapolation to the full CI limit and (ii) a stochastic version of the CIPSI selection performed simultaneously to the PT2 calculation at no extra cost.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1530067

Journal Information:: Journal of Chemical Theory and Computation, Vol. 15, Issue 6; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 95 works

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References (141)

Large matrix diagonalization, comparison of various algorithms and a new proposal Gadea, Florent Xavier Chemical Physics Letters, Vol. 227, Issue 1-2 https://doi.org/10.1016/0009-2614(94)00796-9	journal	September 1994
Using perturbatively selected configuration interaction in quantum Monte Carlo calculations Giner, Emmanuel; Scemama, Anthony; Caffarel, Michel Canadian Journal of Chemistry, Vol. 91, Issue 9 https://doi.org/10.1139/cjc-2013-0017	journal	September 2013
Selected configuration interaction dressed by perturbation Garniron, Yann; Scemama, Anthony; Giner, Emmanuel The Journal of Chemical Physics, Vol. 149, Issue 6 https://doi.org/10.1063/1.5044503	journal	August 2018
Multiconfigurational perturbation theory with level shift — the Cr2 potential revisited Roos, Björn O.; Andersson, Kerstin Chemical Physics Letters, Vol. 245, Issue 2-3 https://doi.org/10.1016/0009-2614(95)01010-7	journal	October 1995
Applying Monte Carlo configuration interaction to transition metal dimers: Exploring the balance between static and dynamic correlation Coe, J. P.; Murphy, P.; Paterson, M. J. Chemical Physics Letters, Vol. 604 https://doi.org/10.1016/j.cplett.2014.04.050	journal	June 2014
An efficient improvement of the string-based direct selected CI algorithm Povill, �ngels; Rubio, Jaime Theoretica Chimica Acta, Vol. 92, Issue 5 https://doi.org/10.1007/BF01113870	journal	November 1995
Improved radial grids for quadrature in molecular density‐functional calculations Mura, Michael E.; Knowles, Peter J. The Journal of Chemical Physics, Vol. 104, Issue 24 https://doi.org/10.1063/1.471749	journal	June 1996
Excited States of Methylene, Polyenes, and Ozone from Heat-Bath Configuration Interaction Chien, Alan D.; Holmes, Adam A.; Otten, Matthew The Journal of Physical Chemistry A, Vol. 122, Issue 10 https://doi.org/10.1021/acs.jpca.8b01554	journal	February 2018
OpenMP: an industry standard API for shared-memory programming Dagum, L.; Menon, R. IEEE Computational Science and Engineering, Vol. 5, Issue 1 https://doi.org/10.1109/99.660313	journal	January 1998
Auxiliary basis sets to approximate Coulomb potentials Eichkorn, Karin; Treutler, Oliver; Öhm, Holger Chemical Physics Letters, Vol. 240, Issue 4 https://doi.org/10.1016/0009-2614(95)00621-A	journal	June 1995
A modified Ho for Epstein-Nesbet Rayleigh-Schrōdinger pertubation theory Davidson, E. R.; Nitzche, L. E.; McMurchie, L. E. Chemical Physics Letters, Vol. 62, Issue 3 https://doi.org/10.1016/0009-2614(79)80742-3	journal	April 1979
A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism Giner, E.; David, G.; Scemama, A. The Journal of Chemical Physics, Vol. 144, Issue 6 https://doi.org/10.1063/1.4940781	journal	February 2016
Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy Schriber, Jeffrey B.; Evangelista, Francesco A. The Journal of Chemical Physics, Vol. 144, Issue 16 https://doi.org/10.1063/1.4948308	journal	April 2016
Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling Holmes, Adam A.; Tubman, Norm M.; Umrigar, C. J. Journal of Chemical Theory and Computation, Vol. 12, Issue 8 https://doi.org/10.1021/acs.jctc.6b00407	journal	August 2016
Green Functions and Self-Consistency: Insights From the Spherium Model Loos, Pierre-François; Romaniello, Pina; Berger, J. A. Journal of Chemical Theory and Computation, Vol. 14, Issue 6 https://doi.org/10.1021/acs.jctc.8b00260	journal	May 2018
Deterministic Construction of Nodal Surfaces within Quantum Monte Carlo: The Case of FeS Scemama, Anthony; Garniron, Yann; Caffarel, Michel Journal of Chemical Theory and Computation, Vol. 14, Issue 3 https://doi.org/10.1021/acs.jctc.7b01250	journal	January 2018
The prism algorithm for two-electron integrals Gill, Peter M. W.; Pople, John A. International Journal of Quantum Chemistry, Vol. 40, Issue 6 https://doi.org/10.1002/qua.560400605	journal	December 1991
A method for two‐electron Gaussian integral and integral derivative evaluation using recurrence relations Head‐Gordon, Martin; Pople, John A. The Journal of Chemical Physics, Vol. 89, Issue 9 https://doi.org/10.1063/1.455553	journal	November 1988
Software and the Concurrency Revolution: Leveraging the full power of multicore processors demands new tools and new thinking from the software industry. Sutter, Herb; Larus, James Queue, Vol. 3, Issue 7 https://doi.org/10.1145/1095408.1095421	journal	September 2005
Select-divide-and-conquer method for large-scale configuration interaction Bunge, Carlos F.; Carbó-Dorca, Ramon The Journal of Chemical Physics, Vol. 125, Issue 1 https://doi.org/10.1063/1.2207621	journal	July 2006
Cholesky decomposition of the two-electron integral matrix in electronic structure calculations Røeggen, I.; Johansen, Tor The Journal of Chemical Physics, Vol. 128, Issue 19 https://doi.org/10.1063/1.2925269	journal	May 2008
Taking Up the Cyanine Challenge with Quantum Tools Le Guennic, Boris; Jacquemin, Denis Accounts of Chemical Research, Vol. 48, Issue 3 https://doi.org/10.1021/ar500447q	journal	February 2015
Perspective: Explicitly correlated electronic structure theory for complex systems Grüneis, Andreas; Hirata, So; Ohnishi, Yu-ya The Journal of Chemical Physics, Vol. 146, Issue 8 https://doi.org/10.1063/1.4976974	journal	February 2017
Atomic-batched tensor decomposed two-electron repulsion integrals Schmitz, Gunnar; Madsen, Niels Kristian; Christiansen, Ove The Journal of Chemical Physics, Vol. 146, Issue 13 https://doi.org/10.1063/1.4979571	journal	April 2017
Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster Garniron, Yann; Giner, Emmanuel; Malrieu, Jean-Paul The Journal of Chemical Physics, Vol. 146, Issue 15 https://doi.org/10.1063/1.4980034	journal	April 2017
Hybrid functional with separated range Gerber, Iann C.; Ángyán, János G. Chemical Physics Letters, Vol. 415, Issue 1-3 https://doi.org/10.1016/j.cplett.2005.08.060	journal	October 2005
Adaptive Configuration Interaction for Computing Challenging Electronic Excited States with Tunable Accuracy Schriber, Jeffrey B.; Evangelista, Francesco A. Journal of Chemical Theory and Computation, Vol. 13, Issue 11 https://doi.org/10.1021/acs.jctc.7b00725	journal	October 2017
On degeneracy, near-degeneracy and density functional theory Savin, A. Theoretical and Computational Chemistry https://doi.org/10.1016/S1380-7323(96)80091-4	book	January 1996
Energy-based truncation of multi-determinant wavefunctions in quantum Monte Carlo Per, Manolo C.; Cleland, Deidre M. The Journal of Chemical Physics, Vol. 146, Issue 16 https://doi.org/10.1063/1.4981527	journal	April 2017
Four-Index transformation on distributed-memory parallel computers Covick, Lawrence A.; Sando, Kenneth M. Journal of Computational Chemistry, Vol. 11, Issue 10 https://doi.org/10.1002/jcc.540111006	journal	November 1990
Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo Dash, Monika; Moroni, Saverio; Scemama, Anthony Journal of Chemical Theory and Computation, Vol. 14, Issue 8 https://doi.org/10.1021/acs.jctc.8b00393	journal	June 2018
Hash Table Methods Maurer, W. D.; Lewis, T. G. ACM Computing Surveys, Vol. 7, Issue 1 https://doi.org/10.1145/356643.356645	journal	March 1975
Bridging Single- and Multireference Domains for Electron Correlation: Spin-Extended Coupled Electron Pair Approximation Tsuchimochi, Takashi; Ten-no, Seiichiro Journal of Chemical Theory and Computation, Vol. 13, Issue 4 https://doi.org/10.1021/acs.jctc.7b00073	journal	March 2017
Accurate nonrelativistic ground-state energies of 3 d transition metal atoms Scemama, A.; Applencourt, T.; Giner, E. The Journal of Chemical Physics, Vol. 141, Issue 24 https://doi.org/10.1063/1.4903985	journal	December 2014
Analysing the chromium–chromium multiple bonds using multiconfigurational quantum chemistry Brynda, Marcin; Gagliardi, Laura; Roos, Björn O. Chemical Physics Letters, Vol. 471, Issue 1-3 https://doi.org/10.1016/j.cplett.2009.02.006	journal	March 2009
Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F ₂ using selected configuration interaction trial wavefunctions Giner, Emmanuel; Scemama, Anthony; Caffarel, Michel The Journal of Chemical Physics, Vol. 142, Issue 4 https://doi.org/10.1063/1.4905528	journal	January 2015
Compressing the Four-Index Two-Electron Repulsion Integral Matrix using the Resolution-of-the-Identity Approximation Combined with the Rank Factorization Approximation Pham, Buu Q.; Gordon, Mark S. Journal of Chemical Theory and Computation, Vol. 15, Issue 4 https://doi.org/10.1021/acs.jctc.8b01256	journal	February 2019
Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density Ferté, Anthony; Giner, Emmanuel; Toulouse, Julien The Journal of Chemical Physics, Vol. 150, Issue 8 https://doi.org/10.1063/1.5082638	journal	February 2019
The Bethe–Salpeter equation in chemistry: relations with TD-DFT, applications and challenges Blase, Xavier; Duchemin, Ivan; Jacquemin, Denis Chemical Society Reviews, Vol. 47, Issue 3 https://doi.org/10.1039/C7CS00049A	journal	January 2018
Calculation of the vertical electronic spectrum of the nitrogen molecule using the mrd-ci method Shih, Shing-Kuo; Butscher, Werner; Buenker, Robert J. Chemical Physics, Vol. 29, Issue 1-2 https://doi.org/10.1016/0301-0104(78)85076-9	journal	March 1978
Machine Learning Configuration Interaction Coe, J. P. Journal of Chemical Theory and Computation, Vol. 14, Issue 11 https://doi.org/10.1021/acs.jctc.8b00849	journal	October 2018
Breaking the curse of dimension for the electronic Schrödinger equation with functional analysis Anderson, James S. M.; Heidar-Zadeh, Farnaz; Ayers, Paul W. Computational and Theoretical Chemistry, Vol. 1142 https://doi.org/10.1016/j.comptc.2018.08.017	journal	October 2018
Treating large intermediate spaces in the CIPSI method through a direct selected CI algorithm Povill, A.; Rubio, J.; Illas, F. Theoretica Chimica Acta, Vol. 82, Issue 3-4 https://doi.org/10.1007/BF01113255	journal	January 1992
Four-component relativistic range-separated density-functional theory: Short-range exchange local-density approximation Paquier, Julien; Toulouse, Julien The Journal of Chemical Physics, Vol. 149, Issue 17 https://doi.org/10.1063/1.5049773	journal	November 2018
Adaptive multiconfigurational wave functions Evangelista, Francesco A. The Journal of Chemical Physics, Vol. 140, Issue 12 https://doi.org/10.1063/1.4869192	journal	March 2014
N -Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer Model of Poly( p -Phenylenevinylene) Guo, Sheng; Watson, Mark A.; Hu, Weifeng Journal of Chemical Theory and Computation, Vol. 12, Issue 4 https://doi.org/10.1021/acs.jctc.5b01225	journal	March 2016
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
Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals Aquilante, Francesco; Pedersen, Thomas Bondo; Lindh, Roland The Journal of Chemical Physics, Vol. 126, Issue 19 https://doi.org/10.1063/1.2736701	journal	May 2007
Studies in Configuration Interaction: The First-Row Diatomic Hydrides Bender, Charles F.; Davidson, Ernest R. Physical Review, Vol. 183, Issue 1 https://doi.org/10.1103/PhysRev.183.23	journal	July 1969
Electronic Excitations of Simple Cyanine Dyes: Reconciling Density Functional and Wave Function Methods Send, Robert; Valsson, Omar; Filippi, Claudia Journal of Chemical Theory and Computation, Vol. 7, Issue 2 https://doi.org/10.1021/ct1006295	journal	December 2010
A short-range gradient-corrected spin density functional in combination with long-range coupled-cluster methods: Application to alkali-metal rare-gas dimers Goll, Erich; Werner, Hans-Joachim; Stoll, Hermann Chemical Physics, Vol. 329, Issue 1-3 https://doi.org/10.1016/j.chemphys.2006.05.020	journal	October 2006
DIESEL-MP2: A new program to perform large-scale multireference-MP2 computations Musch, Patrick; Engels, Bernd Journal of Computational Chemistry, Vol. 27, Issue 10 https://doi.org/10.1002/jcc.20416	journal	January 2006
Incremental full configuration interaction Zimmerman, Paul M. The Journal of Chemical Physics, Vol. 146, Issue 10 https://doi.org/10.1063/1.4977727	journal	March 2017
Curing basis-set convergence of wave-function theory using density-functional theory: A systematically improvable approach Giner, Emmanuel; Pradines, Barthélemy; Ferté, Anthony The Journal of Chemical Physics, Vol. 149, Issue 19 https://doi.org/10.1063/1.5052714	journal	November 2018
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
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
New Developments in Molecular Orbital Theory Roothaan, C. C. J. Reviews of Modern Physics, Vol. 23, Issue 2 https://doi.org/10.1103/RevModPhys.23.69	journal	April 1951
Three- and four-electron integrals involving Gaussian geminals: Fundamental integrals, upper bounds, and recurrence relations Barca, Giuseppe M. J.; Loos, Pierre-François The Journal of Chemical Physics, Vol. 147, Issue 2 https://doi.org/10.1063/1.4991733	journal	July 2017
Convergence of an improved CIPSI algorithm Evangelisti, Stefano; Daudey, Jean-Pierre; Malrieu, Jean-Paul Chemical Physics, Vol. 75, Issue 1 https://doi.org/10.1016/0301-0104(83)85011-3	journal	February 1983
The divide–expand–consolidate coupled cluster scheme Kjærgaard, Thomas; Baudin, Pablo; Bykov, Dmytro WIREs Computational Molecular Science, Vol. 7, Issue 6 https://doi.org/10.1002/wcms.1319	journal	June 2017
A time-dependent formulation of multi-reference perturbation theory Sokolov, Alexander Yu.; Chan, Garnet Kin-Lic The Journal of Chemical Physics, Vol. 144, Issue 6 https://doi.org/10.1063/1.4941606	journal	February 2016
The Davidson Method Crouzeix, M.; Philippe, B.; Sadkane, M. SIAM Journal on Scientific Computing, Vol. 15, Issue 1 https://doi.org/10.1137/0915004	journal	January 1994
Low-rank factorization of electron integral tensors and its application in electronic structure theory Peng, Bo; Kowalski, Karol Chemical Physics Letters, Vol. 672 https://doi.org/10.1016/j.cplett.2017.01.056	journal	March 2017
Cheap and Near Exact CASSCF with Large Active Spaces Smith, James E. T.; Mussard, Bastien; Holmes, Adam A. Journal of Chemical Theory and Computation, Vol. 13, Issue 11 https://doi.org/10.1021/acs.jctc.7b00900	journal	October 2017
Robust and Efficient Spin Purification for Determinantal Configuration Interaction Fales, B. Scott; Hohenstein, Edward G.; Levine, Benjamin G. Journal of Chemical Theory and Computation, Vol. 13, Issue 9 https://doi.org/10.1021/acs.jctc.7b00466	journal	August 2017
A perturbation theory calculation on the ¹ ππ* state of formamide Nitzsche, Larry E.; Davidson, Ernest R. The Journal of Chemical Physics, Vol. 68, Issue 7 https://doi.org/10.1063/1.436151	journal	April 1978
Correlation Problem in Many-Electron Quantum Mechanics I. Review of Different Approaches and Discussion of Some Current Ideas Lowdin, Per-Olov Advances in Chemical Physics, Vol. 2 https://doi.org/10.1002/9780470143483.ch7	book	January 2007
Applicability of the multi-reference double-excitation CI (MRD-CI) method to the calculation of electronic wavefunctions and comparison with related techniques Buenker, Robert J.; Peyerimhoff, Sigrid D.; Butscher, Werner Molecular Physics, Vol. 35, Issue 3 https://doi.org/10.1080/00268977800100581	journal	March 1978
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
Excited states using semistochastic heat-bath configuration interaction Holmes, Adam A.; Umrigar, C. J.; Sharma, Sandeep The Journal of Chemical Physics, Vol. 147, Issue 16 https://doi.org/10.1063/1.4998614	journal	October 2017
An efficient algorithm for the generation of two-electron repulsion integrals over gaussian basis functions Gill, Peter M. W.; Head-Gordon, Martin; Pople, John A. International Journal of Quantum Chemistry, Vol. 36, Issue S23 https://doi.org/10.1002/qua.560360831	journal	April 1989
Hitting the memory wall: implications of the obvious Wulf, Wm. A.; McKee, Sally A. ACM SIGARCH Computer Architecture News, Vol. 23, Issue 1 https://doi.org/10.1145/216585.216588	journal	March 1995
Simplifications in the generation and transformation of two-electron integrals in molecular calculations Beebe, Nelson H. F.; Linderberg, Jan International Journal of Quantum Chemistry, Vol. 12, Issue 4 https://doi.org/10.1002/qua.560120408	journal	October 1977
Unphysical Discontinuities in GW Methods Véril, Mickaël; Romaniello, Pina; Berger, J. A. Journal of Chemical Theory and Computation, Vol. 14, Issue 10 https://doi.org/10.1021/acs.jctc.8b00745	journal	August 2018
Science and research policy at the end of Moore’s law Khan, Hassan N.; Hounshell, David A.; Fuchs, Erica R. H. Nature Electronics, Vol. 1, Issue 1 https://doi.org/10.1038/s41928-017-0005-9	journal	January 2018
Many-body multireference M�ller?Plesset and Epstein?Nesbet perturbation theory: Fast evaluation of second-order energy contributions Cimiraglia, Renzo International Journal of Quantum Chemistry, Vol. 60, Issue 1 https://doi.org/10.1002/(SICI)1097-461X(1996)60:1<167::AID-QUA18>3.0.CO;2-C	journal	October 1996
The Bravyi-Kitaev transformation for quantum computation of electronic structure Seeley, Jacob T.; Richard, Martin J.; Love, Peter J. The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4768229	journal	December 2012
Fast semistochastic heat-bath configuration interaction Li, Junhao; Otten, Matthew; Holmes, Adam A. The Journal of Chemical Physics, Vol. 149, Issue 21 https://doi.org/10.1063/1.5055390	journal	December 2018
Estimating full configuration interaction limits from a Monte Carlo selection of the expansion space Greer, J. C. The Journal of Chemical Physics, Vol. 103, Issue 5 https://doi.org/10.1063/1.469756	journal	August 1995
The GW approximation: content, successes and limitations: The GW approximation Reining, Lucia Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 3 https://doi.org/10.1002/wcms.1344	journal	December 2017
Monte Carlo Configuration Interaction Greer, J. C. Journal of Computational Physics, Vol. 146, Issue 1 https://doi.org/10.1006/jcph.1998.5953	journal	October 1998
Recent advances in multireference second order perturbation CI: The CIPSI method revisited Cimiraglia, Renzo; Persico, Maurizio Journal of Computational Chemistry, Vol. 8, Issue 1 https://doi.org/10.1002/jcc.540080105	journal	January 1987
Coulombic potential energy integrals and approximations Whitten, J. L. The Journal of Chemical Physics, Vol. 58, Issue 10 https://doi.org/10.1063/1.1679012	journal	May 1973
Approaching chemical accuracy using full configuration-interaction quantum Monte Carlo: A study of ionization potentials Booth, George H.; Alavi, Ali The Journal of Chemical Physics, Vol. 132, Issue 17 https://doi.org/10.1063/1.3407895	journal	May 2010
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
Electronic excitations: density-functional versus many-body Green’s-function approaches Onida, Giovanni; Reining, Lucia; Rubio, Angel Reviews of Modern Physics, Vol. 74, Issue 2 https://doi.org/10.1103/RevModPhys.74.601	journal	June 2002
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
Important configurations in configuration interaction and coupled-cluster wave functions Abrams, Micah L.; Sherrill, C. David Chemical Physics Letters, Vol. 412, Issue 1-3 https://doi.org/10.1016/j.cplett.2005.06.107	journal	August 2005
An efficient algorithm for electron repulsion integrals over contracted Gaussian-type functions Ten-no, Seiichiro Chemical Physics Letters, Vol. 211, Issue 2-3 https://doi.org/10.1016/0009-2614(93)85195-T	journal	August 1993
Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule Caffarel, Michel; Applencourt, Thomas; Giner, Emmanuel The Journal of Chemical Physics, Vol. 144, Issue 15 https://doi.org/10.1063/1.4947093	journal	April 2016
Selected configuration interaction method using sampled first-order corrections to wave functions Ohtsuka, Yuhki; Hasegawa, Jun-ya The Journal of Chemical Physics, Vol. 147, Issue 3 https://doi.org/10.1063/1.4993214	journal	July 2017
Reference Energies for Double Excitations Loos, Pierre-François; Boggio-Pasqua, Martial; Scemama, Anthony Journal of Chemical Theory and Computation, Vol. 15, Issue 3 https://doi.org/10.1021/acs.jctc.8b01205	journal	January 2019
Diatomic chromium (Cr2): application of the coupled cluster method including all single and double excitation (CCSD) Scuseria, Gustavo E.; Schaefer, Henry F. Chemical Physics Letters, Vol. 174, Issue 5 https://doi.org/10.1016/S0009-2614(90)87186-U	journal	November 1990
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
Fast and Accurate Electronic Excitations in Cyanines with the Many-Body Bethe–Salpeter Approach Boulanger, Paul; Jacquemin, Denis; Duchemin, Ivan Journal of Chemical Theory and Computation, Vol. 10, Issue 3 https://doi.org/10.1021/ct401101u	journal	February 2014
Time-dependent N -electron valence perturbation theory with matrix product state reference wavefunctions for large active spaces and basis sets: Applications to the chromium dimer and all-trans polyenes Sokolov, Alexander Yu.; Guo, Sheng; Ronca, Enrico The Journal of Chemical Physics, Vol. 146, Issue 24 https://doi.org/10.1063/1.4986975	journal	June 2017
Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory Sharma, Sandeep; Holmes, Adam A.; Jeanmairet, Guillaume Journal of Chemical Theory and Computation, Vol. 13, Issue 4 https://doi.org/10.1021/acs.jctc.6b01028	journal	March 2017
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
Efficient recursive computation of molecular integrals over Cartesian Gaussian functions Obara, S.; Saika, A. The Journal of Chemical Physics, Vol. 84, Issue 7 https://doi.org/10.1063/1.450106	journal	April 1986
Considerations in constructing a multireference second‐order perturbation theory Kozlowski, Pawel M.; Davidson, Ernest R. The Journal of Chemical Physics, Vol. 100, Issue 5 https://doi.org/10.1063/1.466355	journal	March 1994
Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes Scemama, Anthony; Benali, Anouar; Jacquemin, Denis The Journal of Chemical Physics, Vol. 149, Issue 3 https://doi.org/10.1063/1.5041327	journal	July 2018
Interplay between Electronic Correlation and Metal–Ligand Delocalization in the Spectroscopy of Transition Metal Compounds: Case Study on a Series of Planar Cu ²⁺ Complexes Giner, Emmanuel; Tew, David P.; Garniron, Yann Journal of Chemical Theory and Computation, Vol. 14, Issue 12 https://doi.org/10.1021/acs.jctc.8b00591	journal	October 2018
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A multicenter numerical integration scheme for polyatomic molecules Becke, A. D. The Journal of Chemical Physics, Vol. 88, Issue 4 https://doi.org/10.1063/1.454033	journal	February 1988
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
The Waller-Hartree double determinant in quantum chemistry Pauncz, Ruben International Journal of Quantum Chemistry, Vol. 35, Issue 6 https://doi.org/10.1002/qua.560350607	journal	June 1989
Multireference perturbation CI I. Extrapolation procedures with CAS or selected zero-order spaces Angeli, Celestino; Cimiraglia, Renzo; Persico, Maurizio Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 98, Issue 1 https://doi.org/10.1007/s002140050278	journal	October 1997
Approximate natural orbitals and the convergence of a second order multireference many‐body perturbation theory (CIPSI) algorithm Illas, F.; Rubio, J.; Ricart, J. M. The Journal of Chemical Physics, Vol. 89, Issue 10 https://doi.org/10.1063/1.455405	journal	November 1988
Long-range–short-range separation of the electron-electron interaction in density-functional theory Toulouse, Julien; Colonna, François; Savin, Andreas Physical Review A, Vol. 70, Issue 6 https://doi.org/10.1103/PhysRevA.70.062505	journal	December 2004
Local-spin-density functional for multideterminant density functional theory Paziani, Simone; Moroni, Saverio; Gori-Giorgi, Paola Physical Review B, Vol. 73, Issue 15 https://doi.org/10.1103/PhysRevB.73.155111	journal	April 2006
General atomic and molecular electronic structure system Schmidt, Michael W.; Baldridge, Kim K.; Boatz, Jerry A. Journal of Computational Chemistry, Vol. 14, Issue 11, p. 1347-1363 https://doi.org/10.1002/jcc.540141112	journal	November 1993
Second order perturbation correction to CI energies by use of diagrammatic techniques: An improvement to the CIPSI algorithm Cimiraglia, Renzo The Journal of Chemical Physics, Vol. 83, Issue 4 https://doi.org/10.1063/1.449362	journal	August 1985
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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
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A priori identification of configurational deadwood Bytautas, Laimutis; Ruedenberg, Klaus Chemical Physics, Vol. 356, Issue 1-3 https://doi.org/10.1016/j.chemphys.2008.11.021	journal	February 2009
Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth‐order wavefunctions Huron, B.; Malrieu, J. P.; Rancurel, P. The Journal of Chemical Physics, Vol. 58, Issue 12 https://doi.org/10.1063/1.1679199	journal	June 1973
iCI: Iterative CI toward full CI Liu, Wenjian; Hoffmann, Mark R. Journal of Chemical Theory and Computation, Vol. 12, Issue 3 https://doi.org/10.1021/acs.jctc.5b01099	journal	January 2016
`QMCPACK` : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids Kim, Jeongnim; Baczewski, Andrew D.; Beaudet, Todd D. Journal of Physics: Condensed Matter, Vol. 30, Issue 19 https://doi.org/10.1088/1361-648X/aab9c3	journal	April 2018
libreta : Computerized Optimization and Code Synthesis for Electron Repulsion Integral Evaluation Zhang, Jun Journal of Chemical Theory and Computation, Vol. 14, Issue 2 https://doi.org/10.1021/acs.jctc.7b00788	journal	January 2018
The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices Davidson, Ernest R. Journal of Computational Physics, Vol. 17, Issue 1 https://doi.org/10.1016/0021-9991(75)90065-0	journal	January 1975
Quantum Monte Carlo with very large multideterminant wavefunctions Scemama, Anthony; Applencourt, Thomas; Giner, Emmanuel Journal of Computational Chemistry, Vol. 37, Issue 20 https://doi.org/10.1002/jcc.24382	journal	June 2016
SplitGAS Method for Strong Correlation and the Challenging Case of Cr ₂ Li Manni, Giovanni; Ma, Dongxia; Aquilante, Francesco Journal of Chemical Theory and Computation, Vol. 9, Issue 8 https://doi.org/10.1021/ct400046n	journal	July 2013
Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory Vancoillie, Steven; Malmqvist, Per Åke; Veryazov, Valera Journal of Chemical Theory and Computation, Vol. 12, Issue 4 https://doi.org/10.1021/acs.jctc.6b00034	journal	March 2016
A general parallel solution to the integral transformation and second‐order Mo/ller–Plesset energy evaluation on distributed memory parallel machines Limaye, Ajay C.; Gadre, Shridhar R. The Journal of Chemical Physics, Vol. 100, Issue 2 https://doi.org/10.1063/1.466659	journal	January 1994
Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The CI Formulation and Studies of Formaldehyde Whitten, J. L.; Hackmeyer, Melvyn The Journal of Chemical Physics, Vol. 51, Issue 12 https://doi.org/10.1063/1.1671985	journal	December 1969
Understanding repulsively mediated superconductivity of correlated electrons via massively parallel density matrix renormalization group Kantian, A.; Dolfi, M.; Troyer, M. Physical Review B, Vol. 100, Issue 7 https://doi.org/10.1103/PhysRevB.100.075138	journal	August 2019
Excited State Specific Multi-Slater Jastrow Wave Functions Pineda Flores, Sergio D.; Neuscamman, Eric The Journal of Physical Chemistry A, Vol. 123, Issue 8 https://doi.org/10.1021/acs.jpca.8b10671	journal	January 2019
Quantum Monte Carlo with very large multideterminant wavefunctions Scemama, Anthony; Applencourt, Thomas; Giner, Emmanuel Journal of Computational Chemistry, Vol. 37, Issue 20 https://doi.org/10.1002/jcc.24382	journal	June 2016
Large matrix diagonalization, comparison of various algorithms and a new proposal Gadea, Florent Xavier Chemical Physics Letters, Vol. 227, Issue 1-2 https://doi.org/10.1016/0009-2614(94)00796-9	journal	September 1994
Deterministic Construction of Nodal Surfaces within Quantum Monte Carlo: The Case of FeS Scemama, Anthony; Garniron, Yann; Caffarel, Michel Journal of Chemical Theory and Computation, Vol. 14, Issue 3 https://doi.org/10.1021/acs.jctc.7b01250	journal	January 2018
Reference Energies for Double Excitations Loos, Pierre-François; Boggio-Pasqua, Martial; Scemama, Anthony Journal of Chemical Theory and Computation, Vol. 15, Issue 3 https://doi.org/10.1021/acs.jctc.8b01205	journal	January 2019
Taking Up the Cyanine Challenge with Quantum Tools Le Guennic, Boris; Jacquemin, Denis Accounts of Chemical Research, Vol. 48, Issue 3 https://doi.org/10.1021/ar500447q	journal	February 2015
Electronic Excitations of Simple Cyanine Dyes: Reconciling Density Functional and Wave Function Methods Send, Robert; Valsson, Omar; Filippi, Claudia Journal of Chemical Theory and Computation, Vol. 7, Issue 2 https://doi.org/10.1021/ct1006295	journal	December 2010
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Excited states using semistochastic heat-bath configuration interaction Holmes, Adam A.; Umrigar, C. J.; Sharma, Sandeep The Journal of Chemical Physics, Vol. 147, Issue 16 https://doi.org/10.1063/1.4998614	journal	October 2017
Four-component relativistic range-separated density-functional theory: Short-range exchange local-density approximation Paquier, Julien; Toulouse, Julien The Journal of Chemical Physics, Vol. 149, Issue 17 https://doi.org/10.1063/1.5049773	journal	November 2018
Perturbatively selected configuration-interaction wave functions for efficient geometry optimization in quantum Monte Carlo Dash, Monika; Moroni, Saverio; Scemama, Anthony arXiv https://doi.org/10.48550/arxiv.1804.09610	text	January 2018
Interplay between electronic correlation and metal-ligand delocalization in the spectroscopy of transition metal compounds: case study on a series of planar Cu$^{2+}$ complexes Giner, Emmanuel; Tew, David; Garniron, Yann arXiv https://doi.org/10.48550/arxiv.1806.05115	preprint	January 2018

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Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals Loos, Pierre-François; Scemama, Anthony; Boggio-Pasqua, Martial Journal of Chemical Theory and Computation, Vol. 16, Issue 6 https://doi.org/10.1021/acs.jctc.0c00227	journal	May 2020
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Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries Dash, Monika; Feldt, Jonas; Moroni, Saverio Journal of Chemical Theory and Computation, Vol. 15, Issue 9 https://doi.org/10.1021/acs.jctc.9b00476	journal	July 2019
Machine Learning Configuration Interaction for ab Initio Potential Energy Curves Coe, Jeremy P. Journal of Chemical Theory and Computation, Vol. 15, Issue 11 https://doi.org/10.1021/acs.jctc.9b00828	journal	October 2019
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