Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide

Zhang, Shuai; Malone, Fionn D.; Morales, Miguel A.

doi:10.1063/1.5040900

Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide

Journal Article · Mon Oct 22 00:00:00 EDT 2018 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5040900· OSTI ID:1512639

^[1]; Malone, Fionn D. ^[1]; Morales, Miguel A. ^[1]

Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Auxiliary-field quantum Monte Carlo (AFQMC) has repeatedly shown itself as one of the most accurate quantum many-body methods, capable of simulating both real and model systems. In this work, we investigate the application of AFQMC to realistic strongly correlated materials in periodic Gaussian basis sets. Using nickel oxide (NiO) as an example, we investigate the importance of finite size effects and basis set errors on the structural properties of the correlated solid. We propose benchmark calculations for NiO and compare our results to both experimental measurements and existing theoretical methods.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1512639

Alternate ID(s):: OSTI ID: 1478444

Report Number(s):: LLNL-JRNL--752156; 936048

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 16 Vol. 149; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

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Imaginary Time Correlations and the phaseless Auxiliary Field Quantum Monte Carlo Motta, M.; Galli, D. E.; Moroni, S. arXiv https://doi.org/10.48550/arxiv.1311.1071	text	January 2013
Electronic Structure of NiO: Antiferromagnetic Transition and Photoelectron Spectra in the Ordered Phase Eder, R. arXiv https://doi.org/10.48550/arxiv.1503.09018	preprint	January 2015
Benchmark study of the two-dimensional Hubbard model with auxiliary-field quantum Monte Carlo method Qin, Mingpu; Shi, Hao; Zhang, Shiwei arXiv https://doi.org/10.48550/arxiv.1605.09421	text	January 2016
Computation of dynamical correlation functions for many fermion systems with auxiliary-field quantum Monte Carlo Vitali, Ettore; Shi, Hao; Qin, Mingpu arXiv https://doi.org/10.48550/arxiv.1606.04785	text	January 2016
Coupling quantum Monte Carlo and independent-particle calculations: self-consistent constraint for the sign problem based on density or density matrix Qin, Mingpu; Shi, Hao; Zhang, Shiwei arXiv https://doi.org/10.48550/arxiv.1608.07154	text	January 2016
Auxiliary-field quantum Monte Carlo calculations with multiple-projector pseudopotentials Ma, Fengjie; Zhang, Shiwei; Krakauer, Henry arXiv https://doi.org/10.48550/arxiv.1610.06267	text	January 2016
Stripe order in the underdoped region of the two-dimensional Hubbard model Zheng, Bo-Xiao; Chung, Chia-Min; Corboz, Philippe arXiv https://doi.org/10.48550/arxiv.1701.00054	text	January 2017
Gaussian-based coupled-cluster theory for the ground state and band structure of solids McClain, James; Sun, Qiming; Chan, Garnet Kin-Lic arXiv https://doi.org/10.48550/arxiv.1701.04832	preprint	January 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 arXiv https://doi.org/10.48550/arxiv.1705.01608	text	January 2017
Advanced capabilities for materials modelling with Quantum ESPRESSO Giannozzi, P.; Andreussi, O.; Brumme, T. arXiv https://doi.org/10.48550/arxiv.1709.10010	text	January 2017
QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids Kim, Jeongnim; Baczewski, Andrew; Beaudet, Todd D. arXiv https://doi.org/10.48550/arxiv.1802.06922	text	January 2018
Quantum Monte Carlo method using phase-free random walks with Slater determinants Zhang, Shiwei; Krakauer, Henry arXiv https://doi.org/10.48550/arxiv.cond-mat/0208340	text	January 2002
Auxiliary-field quantum Monte Carlo study of TiO and MnO molecules Al-Saidi, W. A.; Krakauer, Henry; Zhang, Shiwei arXiv https://doi.org/10.48550/arxiv.cond-mat/0510791	text	January 2005
The Finite Size Error in Many-body Simulations with long-Ranged Interactions Chiesa, Simone; Ceperley, David M.; Martin, Richard M. arXiv https://doi.org/10.48550/arxiv.cond-mat/0605004	text	January 2006
Phaseless auxiliary-field quantum Monte Carlo calculations with planewaves and pseudopotentials--applications to atoms and molecules Suewattana, Malliga; Purwanto, Wirawan; Zhang, Shiwei arXiv https://doi.org/10.48550/arxiv.cond-mat/0702085	text	January 2007
A Constrained Path Monte Carlo Method for Fermion Ground States Zhang, Shiwei; Carlson, J.; Gubernatis, J. E. arXiv https://doi.org/10.48550/arxiv.cond-mat/9607062	text	January 1996
First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory Anisimov, V. I.; Poteryaev, A. I.; Korotin, M. A. arXiv https://doi.org/10.48550/arxiv.cond-mat/9704231	text	January 1997
Separable Dual Space Gaussian Pseudo-potentials Goedecker, S.; Teter, M.; Hutter, J. arXiv https://doi.org/10.48550/arxiv.mtrl-th/9512004	text	January 1995
Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis Al-Saidi, W. A.; Zhang, Shiwei; Krakauer, Henry arXiv https://doi.org/10.48550/arxiv.physics/0603055	text	January 2006
A study of H+H$_2$ and several H-bonded molecules by phaseless auxiliary-field quantum Monte Carlo with planewave and Gaussian basis sets Al-Saidi, W. A.; Krakauer, Henry; Zhang, Shiwei arXiv https://doi.org/10.48550/arxiv.physics/0702184	text	January 2007
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases J., VandeVondele,; J., Hutter, American Institute of Physics https://doi.org/10.5167/uzh-3160	text	January 2007
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An auxiliary-Field quantum Monte Carlo perspective on the ground state of the dense uniform electron gas: An investigation with Hartree-Fock trial wavefunctions Lee, Joonho; Malone, Fionn D.; Morales, Miguel A. The Journal of Chemical Physics, Vol. 151, Issue 6 https://doi.org/10.1063/1.5109572	journal	August 2019
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