Championing stochastic electronic structure methods with CHAMP

Ravindra Laxman Shinde, Edgar Josué Landinez Borda, Stuart Shepard, A. Cuzzocrea, Anthony Scemama, C. Filippi

Research output: Contribution to conferencePosterAcademic

14 Downloads (Pure)

Abstract

We present the recent progress in developing a high-performance and user-friendly program suite – the Cornell-Holland Ab-initio Materials Package (CHAMP) -- for performing accurate and efficient quantum Monte Carlo (QMC) calculations of molecular systems. A prominent capability of CHAMP is the efficient computation of analytical interatomic forces, also in combination with the fast evaluation of multi-determinant expansions and their derivatives. The code utilizes the latest processor instructions to perform vectorized tasks and is optimized for upcoming exascale computing facilities.

The code offers various capabilities such as variational Monte Carlo (VMC), diffusion Monte Carlo (DMC), and optimization of many-body wave functions by energy minimization for ground and excited states. The other prominent features of CHAMP include the efficient computation of analytical interatomic forces and a compact formulation for the fast evaluation of multi-determinant expansions and their derivatives.
Original languageEnglish
Number of pages1
DOIs
Publication statusPublished - 15 Sept 2022
EventPsi-k Conference 2022 - Lausanne, Switzerland
Duration: 22 Aug 202225 Aug 2022

Conference

ConferencePsi-k Conference 2022
Country/TerritorySwitzerland
CityLausanne
Period22/08/2225/08/22

Keywords

  • TREX
  • Exascale
  • Quantum Monte Carlo
  • CHAMP

Fingerprint

Dive into the research topics of 'Championing stochastic electronic structure methods with CHAMP'. Together they form a unique fingerprint.

Cite this