171 citations · 413 across the 10 of their papers we have counts for
10 papers
Aurora: Architecting Argonne's First Exascale Supercomputer for Accelerated Scientific Discovery
William E. Allcock, Benjamin S. Allen, James Anchell +106
Aurora is Argonne National Laboratory's pioneering Exascale supercomputer, designed to accelerate scientific discovery with cutting-edge architectural innovations. Key new technolo…
Pushing the Accuracy Limit of Foundation Neural Network Models with Quantum Monte Carlo Forces and Path Integrals
Anouar Benali, Thomas Plé, Olivier Adjoua +18
We propose an end-to-end integrated strategy to produce highly accurate quantum chemistry (QC) synthetic datasets (energies and forces) aimed at deriving Foundation Machine Learnin…
THAPI: Tracing Heterogeneous APIs
Solomon Bekele, Aurelio Vivas, Thomas Applencourt +5
As we reach exascale, production High Performance Computing (HPC) systems are increasing in complexity. These systems now comprise multiple heterogeneous computing components (CPUs…
Towards a Systematic Improvement of the Fixed-Node Approximation in Diffusion Monte Carlo for Solids -- A Case Study In Diamond
Anouar Benali, Kevin Gasperich, Kenneth D. Jordan +9
While Diffusion Monte Carlo (DMC) is in principle an exact stochastic method for \textit{ab initio} electronic structure calculations, in practice the fermionic sign problem necess…
Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
Yann Garniron, Thomas Applencourt, Kevin Gasperich +16
\textsc{Quantum Package} is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determina…
Spin-adapted selected configuration interaction in a determinant basis
Vijay Gopal Chilkuri, Thomas Applencourt, Kevin Gasperich +2
Selected configuration interaction (SCI) methods, when complemented with a second-order perturbative correction, provide near full configuration interaction (FCI) quality energies…
Using CIPSI nodes in diffusion Monte Carlo
Michel Caffarel, Thomas Applencourt, Emmanuel Giner +1
Several aspects of the recently proposed DMC-CIPSI approach consisting in using selected Configuration Interaction (SCI) approaches such as CIPSI (Configuration Interaction using a…
Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule
Michel Caffarel, Thomas Applencourt, Emmanuel Giner +1
All-electron Fixed-node Diffusion Monte Carlo (FN-DMC) calculations for the nonrelativistic ground-state energy of the water molecule at equilibrium geometry are presented. The det…
Quantum Monte Carlo with very large multideterminant wavefunctions
Anthony Scemama, Thomas Applencourt, Emmanuel Giner +1
An algorithm to compute efficiently the first two derivatives of (very) large multideterminant wavefunctions for quantum Monte Carlo calculations is presented. The calculation of d…
Screened Coulomb interaction calculations: cRPA implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium
Bernard Amadon, Thomas Applencourt, Fabien Bruneval
We report an implementation of the constrained random phase approximation (cRPA) method within the projector augmented-wave framework. It allows for the calculation of the screened…