Championing stochastic electronic structure methods with CHAMP

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

doi:10.5281/zenodo.7107334

Championing stochastic electronic structure methods with CHAMP

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

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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 language	English
Number of pages	1
DOIs	https://doi.org/10.5281/zenodo.7107334
Publication status	Published - 15 Sept 2022
Event	Psi-k Conference 2022 - Lausanne, Switzerland Duration: 22 Aug 2022 → 25 Aug 2022

Conference

Conference	Psi-k Conference 2022
Country/Territory	Switzerland
City	Lausanne
Period	22/08/22 → 25/08/22

Keywords

TREX
Exascale
Quantum Monte Carlo
CHAMP

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10.5281/zenodo.7107334Licence: CC BY

PosterFinal published version, 2.16 MBLicence: CC BY

Cite this

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title = "Championing stochastic electronic structure methods with CHAMP",

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.",

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AU - Shinde, Ravindra Laxman

AU - Landinez Borda, Edgar Josué

AU - Shepard, Stuart

AU - Cuzzocrea, A.

AU - Scemama, Anthony

AU - Filippi, C.

PY - 2022/9/15

Y1 - 2022/9/15

N2 - 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.

AB - 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.

KW - TREX

KW - Exascale

KW - Quantum Monte Carlo

KW - CHAMP

U2 - 10.5281/zenodo.7107334

DO - 10.5281/zenodo.7107334

M3 - Poster

T2 - Psi-k Conference 2022

Y2 - 22 August 2022 through 25 August 2022

ER -

Championing stochastic electronic structure methods with CHAMP

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