Improving the accuracy of atomistic simulations of the electrochemical interface
Atomistic simulation of the electrochemical double layer is an ambitious undertaking,
requiring quantum mechanical description of electrons, phase space sampling of liquid …
requiring quantum mechanical description of electrons, phase space sampling of liquid …
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 …
Unbiasing fermionic quantum Monte Carlo with a quantum computer
Interacting many-electron problems pose some of the greatest computational challenges in
science, with essential applications across many fields. The solutions to these problems will …
science, with essential applications across many fields. The solutions to these problems will …
Orbital-optimized pair-correlated electron simulations on trapped-ion quantum computers
Variational quantum eigensolvers (VQE) are among the most promising approaches for
solving electronic structure problems on near-term quantum computers. A critical challenge …
solving electronic structure problems on near-term quantum computers. A critical challenge …
A perspective on sustainable computational chemistry software development and integration
The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …
complex chemical systems has driven the development of computational quantum chemistry …
Data-efficient machine learning potentials from transfer learning of periodic correlated electronic structure methods: Liquid water at AFQMC, CCSD, and CCSD (T) …
Obtaining the atomistic structure and dynamics of disordered condensed-phase systems
from first-principles remains one of the forefront challenges of chemical theory. Here we …
from first-principles remains one of the forefront challenges of chemical theory. Here we …
Fault-tolerant quantum simulation of materials using Bloch orbitals
The simulation of chemistry is among the most promising applications of quantum
computing. However, most prior work exploring algorithms for block encoding, time evolving …
computing. However, most prior work exploring algorithms for block encoding, time evolving …
Towards the ground state of molecules via diffusion Monte Carlo on neural networks
Abstract Diffusion Monte Carlo (DMC) based on fixed-node approximation has enjoyed
significant developments in the past decades and become one of the go-to methods when …
significant developments in the past decades and become one of the go-to methods when …
Some recent developments in auxiliary-field quantum Monte Carlo for real materials
H Shi, S Zhang - The Journal of chemical physics, 2021 - pubs.aip.org
The auxiliary-field quantum Monte Carlo (AFQMC) method is a general numerical method
for correlated many-electron systems, which is being increasingly applied in lattice models …
for correlated many-electron systems, which is being increasingly applied in lattice models …
OpenMP application experiences: Porting to accelerated nodes
As recent enhancements to the OpenMP specification become available in its
implementations, there is a need to share the results of experimentation in order to better …
implementations, there is a need to share the results of experimentation in order to better …