PMID- 32486669
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20200603
IS  - 1089-7690 (Electronic)
IS  - 0021-9606 (Linking)
VI  - 152
IP  - 20
DP  - 2020 May 29
TI  - TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum 
      Monte Carlo.
PG  - 204121
LID - 10.1063/5.0005037 [doi]
AB  - 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 has been 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.
FAU - Nakano, Kousuke
AU  - Nakano K
AUID- ORCID: 0000000177564355
AD  - International School for Advanced Studies (SISSA), Via Bonomea 265, 34136 
      Trieste, Italy.
FAU - Attaccalite, Claudio
AU  - Attaccalite C
AUID- ORCID: 000000027660261X
AD  - Aix-Marseille Universite, CNRS, CINaM UMR 7325, Campus de Luminy, 13288 
      Marseille, France.
FAU - Barborini, Matteo
AU  - Barborini M
AUID- ORCID: 000000017798099X
AD  - CNR-NANO, Via Campi 213/a, 41125 Modena, Italy.
FAU - Capriotti, Luca
AU  - Capriotti L
AUID- ORCID: 000000022968398X
AD  - New York University, Tandon School of Engineering, 6 MetroTech Center, Brooklyn, 
      New York 11201, USA.
FAU - Casula, Michele
AU  - Casula M
AUID- ORCID: 000000022267284X
AD  - Institut de Mineralogie, de Physique des Materiaux et de Cosmochimie (IMPMC), 
      Sorbonne Universite, CNRS UMR 7590, IRD UMR 206, MNHN, 4 Place Jussieu, 75252 
      Paris, France.
FAU - Coccia, Emanuele
AU  - Coccia E
AUID- ORCID: 0000000333890989
AD  - Department of Chemical and Pharmaceutical Sciences, University of Trieste, Via L. 
      Giorgieri 1, 34127 Trieste, Italy.
FAU - Dagrada, Mario
AU  - Dagrada M
AD  - Forescout Technologies, John F. Kennedylaan 2, 5612AB Eindhoven, The Netherlands.
FAU - Genovese, Claudio
AU  - Genovese C
AUID- ORCID: 0000000282968132
AD  - International School for Advanced Studies (SISSA), Via Bonomea 265, 34136 
      Trieste, Italy.
FAU - Luo, Ye
AU  - Luo Y
AUID- ORCID: 0000000251172385
AD  - Computational Science Division, Argonne National Laboratory, 9700 S. Cass Avenue, 
      Lemont, Illinois 60439, USA.
FAU - Mazzola, Guglielmo
AU  - Mazzola G
AUID- ORCID: 0000000289825169
AD  - IBM Research Zurich, Saumerstrasse 4, 8803 Ruschlikon, Switzerland.
FAU - Zen, Andrea
AU  - Zen A
AUID- ORCID: 0000000276484078
AD  - Department of Earth Sciences, University College London, Gower Street, London 
      WC1E 6BT, United Kingdom.
FAU - Sorella, Sandro
AU  - Sorella S
AUID- ORCID: 0000000316780999
AD  - International School for Advanced Studies (SISSA), Via Bonomea 265, 34136 
      Trieste, Italy.
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
SB  - IM
EDAT- 2020/06/04 06:00
MHDA- 2020/06/04 06:01
CRDT- 2020/06/04 06:00
PHST- 2020/06/04 06:00 [entrez]
PHST- 2020/06/04 06:00 [pubmed]
PHST- 2020/06/04 06:01 [medline]
AID - 10.1063/5.0005037 [doi]
PST - ppublish
SO  - J Chem Phys. 2020 May 29;152(20):204121. doi: 10.1063/5.0005037.