TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo

Nakano, Kousuke; Attaccalite, Claudio; Barborini, Matteo; Capriotti, Luca; Casula, Michele; Coccia, Emanuele; Dagrada, Mario; Genovese, Claudio; Luo, Ye; Mazzola, Guglielmo; Zen, Andrea; Sorella, Sandro

doi:10.1063/5.0005037

Title: TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo

Journal Article · Fri May 29 00:00:00 EDT 2020 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0005037· OSTI ID:1660555

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International School for Advanced Studies (SISSA), Trieste (Italy); Japan Advanced Institute of Science and Technology (JAIST), Ishikawa (Japan)
Aix-Marseille Univ., Marseille (France)
Consiglio Nazionale delle Ricerche (CNR), Modena (Italy). Istituto Nanoscienze (CNR-NANO)
New York Univ. (NYU), NY (United States); Univ. College London (United Kingdom)
Sorbonne Univ., Paris (France)
Univ. of Trieste (Italy)
Forescout Technologies, Eindhoven (The Netherlands)
International School for Advanced Studies (SISSA), Trieste (Italy)
Argonne National Lab. (ANL), Argonne, IL (United States)
IBM Research Zurich (Switzerland)
Univ. College London (United Kingdom)

TurboRVB is a computational package for ab initio Quantum Monte Carlo (QMC) simulations of both molecular and bulk electronic systems. The code implements two types of well established QMC algorithms: Variational Monte Carlo (VMC) and diffusion Monte Carlo in its robust and efficient lattice regularized variant. A key feature of the code is the possibility of using strongly correlated many-body wave functions (WFs), capable of describing several materials with very high accuracy, even when standard mean-field approaches [e.g., density functional theory (DFT)] fail. The electronic WF is obtained by applying a Jastrow factor, which takes into account dynamical correlations, to the most general mean-field ground state, written either as an antisymmetrized geminal power with spin-singlet pairing or as a Pfaffian, including both singlet and triplet correlations. This WF can be viewed as an efficient implementation of the so-called resonating valence bond (RVB) Ansatz, first proposed by Pauling and Anderson in quantum chemistry [L. Pauling, The Nature of the Chemical Bond (Cornell University Press, 1960)] and condensed matter physics [P.W. Anderson, Mat. Res. Bull 8, 153 (1973)], respectively. The RVB Ansatz implemented in TurboRVB has a large variational freedom, including the Jastrow correlated Slater determinant as its simplest, but nontrivial case. Moreover, it has the remarkable advantage of remaining with an affordable computational cost, proportional to the one spent for the evaluation of a single Slater determinant. Therefore, its application to large systems is computationally feasible. The WF is expanded in a localized basis set. Several basis set functions are implemented, such as Gaussian, Slater, and mixed types, with no restriction on the choice of their contraction. The code implements the adjoint algorithmic differentiation that enables a very efficient evaluation of energy derivatives, comprising the ionic forces. Thus, one can perform structural optimizations and molecular dynamics in the canonical NVT ensemble at the VMC level. For the electronic part, a full WF optimization (Jastrow and antisymmetric parts together) is made possible, thanks to state-of-the-art stochastic algorithms for energy minimization. In the optimization procedure, the first guess can be obtained at the mean-field level by a built-in DFT driver. The code was efficiently parallelized by using a hybrid MPI-OpenMP protocol, which is also an ideal environment for exploiting the computational power of modern Graphics Processing Unit accelerators.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; US Air Force Office of Scientific Research (AFOSR); European Commission - Community Research and Development Information Service (CORDIS) - Seventh Framework Programme (FP7)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1660555

Journal Information:: Journal of Chemical Physics, Vol. 152, Issue 20; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 27 works

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Optimizing the Energy with Quantum Monte Carlo: A Lower Numerical Scaling for Jastrow–Slater Expansions Assaraf, Roland; Moroni, S.; Filippi, Claudia Journal of Chemical Theory and Computation, Vol. 13, Issue 11 https://doi.org/10.1021/acs.jctc.7b00648	journal	October 2017
Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods Motta, Mario; Ceperley, David M.; Chan, Garnet Kin-Lic Physical Review X, Vol. 7, Issue 3 https://doi.org/10.1103/physrevx.7.031059	journal	September 2017
Protein Field Effect on the Dark State of 11- cis Retinal in Rhodopsin by Quantum Monte Carlo/Molecular Mechanics Coccia, Emanuele; Varsano, Daniele; Guidoni, Leonardo Journal of Chemical Theory and Computation, Vol. 9, Issue 1 https://doi.org/10.1021/ct3007502	journal	November 2012
Superconductivity in the Two-Dimensional $t - J$ Model Sorella, S.; Martins, G. B.; Becca, F. Physical Review Letters, Vol. 88, Issue 11 https://doi.org/10.1103/physrevlett.88.117002	journal	February 2002
Accelerated Metropolis method Umrigar, C. J. Physical Review Letters, Vol. 71, Issue 3 https://doi.org/10.1103/physrevlett.71.408	journal	July 1993
Nexus: A modular workflow management system for quantum simulation codes Krogel, Jaron T. Computer Physics Communications, Vol. 198 https://doi.org/10.1016/j.cpc.2015.08.012	journal	January 2016
Resonating valence bond wave function with molecular orbitals: Application to first-row molecules Marchi, Mariapia; Azadi, Sam; Casula, Michele The Journal of Chemical Physics, Vol. 131, Issue 15 https://doi.org/10.1063/1.3249966	journal	October 2009
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach Roos, Björn O.; Taylor, Peter R.; Sigbahn, Per E. M. Chemical Physics, Vol. 48, Issue 2 https://doi.org/10.1016/0301-0104(80)80045-0	journal	May 1980
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
Quantum-mechanical condensed matter simulations with CRYSTAL Dovesi, Roberto; Erba, Alessandro; Orlando, Roberto Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 4 https://doi.org/10.1002/wcms.1360	journal	March 2018
Dispersion effects in ${SiO}_{2}$ polymorphs: An ab initio study Hay, Henri; Ferlat, Guillaume; Casula, Michele Physical Review B, Vol. 92, Issue 14 https://doi.org/10.1103/physrevb.92.144111	journal	October 2015
Toward Accurate Adsorption Energetics on Clay Surfaces Zen, Andrea; Roch, Loïc M.; Cox, Stephen J. The Journal of Physical Chemistry C, Vol. 120, Issue 46 https://doi.org/10.1021/acs.jpcc.6b09559	journal	November 2016
The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up Spencer, James S.; Blunt, Nick S.; Choi, Seonghoon Journal of Chemical Theory and Computation, Vol. 15, Issue 3 https://doi.org/10.1021/acs.jctc.8b01217	journal	January 2019
Driven-dissipative quantum Monte Carlo method for open quantum systems Nagy, Alexandra; Savona, Vincenzo Physical Review A, Vol. 97, Issue 5 https://doi.org/10.1103/physreva.97.052129	journal	May 2018
Quantum Monte Carlo Study of the Protonated Water Dimer Dagrada, Mario; Casula, Michele; Saitta, Antonino M. Journal of Chemical Theory and Computation, Vol. 10, Issue 5 https://doi.org/10.1021/ct401077x	journal	April 2014
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
Green function Monte Carlo with stochastic reconfiguration: An effective remedy for the sign problem Sorella, Sandro; Capriotti, Luca Physical Review B, Vol. 61, Issue 4 https://doi.org/10.1103/physrevb.61.2599	journal	January 2000
Ab Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Green’s Function Theory Calculations on Peridinin Coccia, Emanuele; Varsano, Daniele; Guidoni, Leonardo Journal of Chemical Theory and Computation, Vol. 10, Issue 2 https://doi.org/10.1021/ct400943a	journal	January 2014
Suppressing Ionic Terms with Number-Counting Jastrow Factors in Real Space Goetz, Brett Van Der; Neuscamman, Eric Journal of Chemical Theory and Computation, Vol. 13, Issue 5 https://doi.org/10.1021/acs.jctc.7b00158	journal	April 2017
Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method Motta, Mario; Zhang, Shiwei Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 5 https://doi.org/10.1002/wcms.1364	journal	May 2018
An accelerated Metropolis method Stedman, M. L.; Foulkes, W. M. C.; Nekovee, M. The Journal of Chemical Physics, Vol. 109, Issue 7 https://doi.org/10.1063/1.476862	journal	August 1998
Metallic Hydrogen: A High-Temperature Superconductor? Ashcroft, N. W. Physical Review Letters, Vol. 21, Issue 26 https://doi.org/10.1103/physrevlett.21.1748	journal	December 1968
THE INTERIORS OF GIANT PLANETS: Models and Outstanding Questions Guillot, Tristan Annual Review of Earth and Planetary Sciences, Vol. 33, Issue 1 https://doi.org/10.1146/annurev.earth.32.101802.120325	journal	May 2005
Quantum Monte Carlo Treatment of the Charge Transfer and Diradical Electronic Character in a Retinal Chromophore Minimal Model Zen, Andrea; Coccia, Emanuele; Gozem, Samer Journal of Chemical Theory and Computation, Vol. 11, Issue 3 https://doi.org/10.1021/ct501122z	journal	February 2015
Competing collinear magnetic structures in superconducting FeSe by first-principles quantum Monte Carlo calculations Busemeyer, Brian; Dagrada, Mario; Sorella, Sandro Physical Review B, Vol. 94, Issue 3 https://doi.org/10.1103/physrevb.94.035108	journal	July 2016
Geminal embedding scheme for optimal atomic basis set construction in correlated calculations Sorella, S.; Devaux, N.; Dagrada, M. The Journal of Chemical Physics, Vol. 143, Issue 24 https://doi.org/10.1063/1.4938089	journal	December 2015
Pseudopotentials for quantum Monte Carlo studies of transition metal oxides Krogel, Jaron T.; Santana, Juan A.; Reboredo, Fernando A. Physical Review B, Vol. 93, Issue 7 https://doi.org/10.1103/physrevb.93.075143	journal	February 2016
Optimized Structure and Vibrational Properties by Error Affected Potential Energy Surfaces Zen, Andrea; Zhelyazov, Delyan; Guidoni, Leonardo Journal of Chemical Theory and Computation, Vol. 8, Issue 11 https://doi.org/10.1021/ct300576n	journal	October 2012
Correlation Effects in Scanning Tunneling Microscopy Images of Molecules Revealed by Quantum Monte Carlo Barborini, Matteo; Sorella, Sandro; Rontani, Massimo Journal of Chemical Theory and Computation, Vol. 12, Issue 11 https://doi.org/10.1021/acs.jctc.6b00710	journal	October 2016
On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods Čížek, Jiří The Journal of Chemical Physics, Vol. 45, Issue 11 https://doi.org/10.1063/1.1727484	journal	December 1966
Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations Burkatzki, M.; Filippi, Claudia; Dolg, M. The Journal of Chemical Physics, Vol. 129, Issue 16 https://doi.org/10.1063/1.2987872	journal	October 2008
Angle-resolved photoemission spectroscopy from first-principles quantum Monte Carlo Barborini, Matteo; Sorella, Sandro; Rontani, Massimo The Journal of Chemical Physics, Vol. 149, Issue 15 https://doi.org/10.1063/1.5038864	journal	October 2018
Pfaffian Pairing Wave Functions in Electronic-Structure Quantum Monte Carlo Simulations Bajdich, M.; Mitas, L.; Drobný, G. Physical Review Letters, Vol. 96, Issue 13 https://doi.org/10.1103/physrevlett.96.130201	journal	April 2006
Continuum variational and diffusion quantum Monte Carlo calculations Needs, R. J.; Towler, M. D.; Drummond, N. D. Journal of Physics: Condensed Matter, Vol. 22, Issue 2 https://doi.org/10.1088/0953-8984/22/2/023201	journal	December 2009
Benchmark all-electron ab initio quantum Monte Carlo calculations for small molecules Nemec, Norbert; Towler, Michael D.; Needs, R. J. The Journal of Chemical Physics, Vol. 132, Issue 3 https://doi.org/10.1063/1.3288054	journal	January 2010
Geometries of low spin states of multi-centre transition metal complexes through extended broken symmetry variational Monte Carlo Barborini, Matteo; Guidoni, Leonardo The Journal of Chemical Physics, Vol. 145, Issue 12 https://doi.org/10.1063/1.4963015	journal	September 2016
Electronic origin of the volume collapse in cerium Devaux, N.; Casula, M.; Decremps, F. Physical Review B, Vol. 91, Issue 8 https://doi.org/10.1103/physrevb.91.081101	journal	February 2015
Pfaffian pairing and backflow wavefunctions for electronic structure quantum Monte Carlo methods Bajdich, M.; Mitas, L.; Wagner, L. K. Physical Review B, Vol. 77, Issue 11 https://doi.org/10.1103/physrevb.77.115112	journal	March 2008
Optimizing large parameter sets in variational quantum Monte Carlo Neuscamman, Eric; Umrigar, C. J.; Chan, Garnet Kin-Lic Physical Review B, Vol. 85, Issue 4 https://doi.org/10.1103/physrevb.85.045103	journal	January 2012

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