A Localized-Orbital Energy Evaluation for Auxiliary-Field Quantum Monte Carlo.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00111
Abstract: Phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) has recently emerged as a promising method for the production of benchmark-level simulations of medium- to large-sized molecules because of its accuracy and favorable polynomial scaling with system size.… read more here.
Keywords: quantum monte; energy; localized orbital; auxiliary field ... See more keywords
Twenty Years of Auxiliary-Field Quantum Monte Carlo in Quantum Chemistry: An Overview and Assessment on Main Group Chemistry and Bond-Breaking.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00802
Abstract: In this work, we present an overview of the phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) approach from a computational quantum chemistry perspective and present a numerical assessment of its performance on main group chemistry and… read more here.
Keywords: main group; quantum; chemistry; auxiliary field ... See more keywords
ipie: A Python-Based Auxiliary-Field Quantum Monte Carlo Program with Flexibility and Efficiency on CPUs and GPUs.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00934
Abstract: We report the development of a python-based auxiliary-field quantum Monte Carlo (AFQMC) program, ipie, with preliminary timing benchmarks and new AFQMC results on the isomerization of [Cu2O2]2+. We demonstrate how implementations for both central and… read more here.
Keywords: python based; ipie; based auxiliary; auxiliary field ... See more keywords
Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.3c00038
Abstract: We propose a quantum Monte Carlo approach to solve the many-body Schrödinger equation for the electronic ground state. The method combines optimization from variational Monte Carlo and propagation from auxiliary field quantum Monte Carlo in… read more here.
Keywords: auxiliary field; monte; monte carlo; quantum monte ... See more keywords
Phaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing Units.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00342
Abstract: We present an implementation of phaseless Auxiliary-Field Quantum Monte Carlo (ph-AFQMC) utilizing graphical processing units (GPUs). The AFQMC method is recast in terms of matrix operations which are spread across thousands of processing cores and… read more here.
Keywords: phaseless auxiliary; graphical processing; auxiliary field; monte carlo ... See more keywords
Metal-insulator and magnetic phase diagram of Ca2RuO4 from auxiliary field quantum Monte Carlo and dynamical mean field theory
Sign Up to like & getrecommendations! Published in 2020 at "Physical Review B"
DOI: 10.1103/physrevb.101.235110
Abstract: Layered perovskite ruthenium oxides exhibit a striking series of metal-insulator and magnetic-nonmagnetic phase transitions easily tuned by temperature, pressure, epitaxy, and nonlinear drive. In this work, we combine results from two complementary state-of-the-art many-body methods,… read more here.
Keywords: monte carlo; field; auxiliary field; quantum monte ... See more keywords
Ab initio electronic density in solids by many-body plane-wave auxiliary-field quantum Monte Carlo calculations
Sign Up to like & getrecommendations! Published in 2021 at "Physical Review B"
DOI: 10.1103/physrevb.103.075138
Abstract: We present accurate many-body results of the electronic densities in several solid materials, including Si, NaCl, and Cu. These results are obtained using the ab initio auxiliary-field quantum Monte Carlo (AFQMC) method working in a… read more here.
Keywords: many body; body; plane wave; density ... See more keywords
Link auxiliary field method in the extended Hubbard model.
Sign Up to like & getrecommendations! Published in 2022 at "Physical review. E"
DOI: 10.1103/physreve.107.025307
Abstract: The aim of this work is to generalize the method of Hubbard fields in fermion quantum Monte Carlo simulations to the case of link fields. The introduced Hubbard link fields play the role of the… read more here.
Keywords: link auxiliary; method extended; field method; extended hubbard ... See more keywords
Direct test of the Gaussian auxiliary field ansatz in nonconserved order parameter phase ordering dynamics.
Sign Up to like & getrecommendations! Published in 2018 at "Physical Review E"
DOI: 10.1103/physreve.97.062107
Abstract: The assumption that the local order parameter is related to an underlying spatially smooth auxiliary field, u(r[over ⃗],t), is a common feature in theoretical approaches to non-conserved order parameter phase separation dynamics. In particular, the… read more here.
Keywords: field; auxiliary field; order parameter; parameter phase ... See more keywords