Twenty years of auxiliary-field quantum Monte Carlo in quantum chemistry: An overview and assessment on main group chemistry and bond-breaking
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 …
(ph-AFQMC) approach from a computational quantum chemistry perspective and present a …
Ab initio computations of molecular systems by the auxiliary‐field quantum Monte Carlo method
M Motta, S Zhang - Wiley Interdisciplinary Reviews …, 2018 - Wiley Online Library
The auxiliary‐field quantum Monte Carlo (AFQMC) method provides a computational
framework for solving the time‐independent Schrödinger equation in atoms, molecules …
framework for solving the time‐independent Schrödinger equation in atoms, molecules …
Toward Benchmark-Quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts: A Comparison of CCSD(T) and ph-AFQMC
Generating accurate ab initio ionization energies for transition metal complexes is an
important step toward the accurate computational description of their electrocatalytic …
important step toward the accurate computational description of their electrocatalytic …
On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal-Containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo …
The bond dissociation energies of a set of 44 3 d transition metal-containing diatomics are
computed with phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) utilizing a …
computed with phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) utilizing a …
On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond
Approximate solutions to the ab initio electronic structure problem have been a focus of
theoretical and computational chemistry research for much of the past century, with the goal …
theoretical and computational chemistry research for much of the past century, with the goal …
Calculation of metallocene ionization potentials via auxiliary field quantum Monte Carlo: toward benchmark quantum chemistry for transition metals
The accurate ab initio prediction of ionization energies is essential to understanding the
electrochemistry of transition metal complexes in both materials science and biological …
electrochemistry of transition metal complexes in both materials science and biological …
Scalable Quantum Monte Carlo with Direct-Product Trial Wave Functions
The computational demand posed by applying multi-Slater determinant trials in phaseless
auxiliary-field quantum Monte Carlo methods (MSD-AFQMC) is particularly significant for …
auxiliary-field quantum Monte Carlo methods (MSD-AFQMC) is particularly significant for …
Efficient ab initio auxiliary-field quantum Monte Carlo calculations in Gaussian bases via low-rank tensor decomposition
We describe an algorithm to reduce the cost of auxiliary-field quantum Monte Carlo
(AFQMC) calculations for the electronic structure problem. The technique uses a nested low …
(AFQMC) calculations for the electronic structure problem. The technique uses a nested low …
Phaseless auxiliary-field quantum Monte Carlo on graphical processing units
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 …
AFQMC) utilizing graphical processing units (GPUs). The AFQMC method is recast in terms …
[HTML][HTML] Finite temperature auxiliary field quantum Monte Carlo in the canonical ensemble
Finite temperature auxiliary field-based quantum Monte Carlo methods, including
determinant quantum Monte Carlo and Auxiliary Field Quantum Monte Carlo (AFQMC), have …
determinant quantum Monte Carlo and Auxiliary Field Quantum Monte Carlo (AFQMC), have …