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A fast, dense Chebyshev solver for electronic structure on GPUs

The Journal of chemical physics, 2023-09, Vol.159 (10)

2023

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An OpenMP GPU-offload implementation of a non-equilibrium solidification cellular automata model for additive manufacturing

Computer physics communications, 2023-03, Vol.284, p.108605, Article 108605

2023

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Hybrid programming-model strategies for GPU offloading of electronic structure calculation kernels

The Journal of chemical physics, 2024-03, Vol.160 (12)

2024

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A wrench in the works of human acetylcholinesterase: soman induced conformational changes revealed by molecular dynamics simulations

PloS one, 2015-04, Vol.10 (4), p.e0121092-e0121092

2015

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ExaAM: Metal additive manufacturing simulation at the fidelity of the microstructure

The international journal of high performance computing applications, 2022-01, Vol.36 (1), p.13-39

2022

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Rapid Solidification in Bulk Ti-Nb Alloys by Single-Track Laser Melting

JOM (1989), 2018-08, Vol.70 (8), p.1589-1597

2018

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Enabling particle applications for exascale computing platforms

The international journal of high performance computing applications, 2021-11, Vol.35 (6), p.572-597

2021

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Density functional theory for efficient ab initio molecular dynamics simulations in solution

Journal of computational chemistry, 2002-04, Vol.23 (6), p.662-666

2002

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Matching time and spatial scales of rapid solidification: dynamic TEM experiments coupled to CALPHAD-informed phase-field simulations

Modelling and simulation in materials science and engineering, 2018-01, Vol.26 (1), p.14002

2018

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Thermo4PFM: Facilitating Phase-field simulations of alloys with thermodynamic driving forces

Computer physics communications, 2023-07, Vol.288 (NA), p.108739, Article 108739

2023

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Accurate and scalable O(N) algorithm for first-principles molecular-dynamics computations on large parallel computers

Physical review letters, 2014-01, Vol.112 (4), p.046401-046401, Article 046401

2014

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First-principles molecular dynamics simulations in a continuum solvent

International journal of quantum chemistry, 2003-05, Vol.93 (2), p.139-147

2003

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Insight into SEI Growth in Li-Ion Batteries using Molecular Dynamics and Accelerated Chemical Reactions

Journal of physical chemistry. C, 2021-09, Vol.125 (34), p.18588-18596

2021

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Toward multiscale simulations of tailored microstructure formation in metal additive manufacturing

Materials today (Kidlington, England), 2021-12, Vol.51 (C), p.65-86

2021

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A parallel strategy for density functional theory computations on accelerated nodes

Parallel computing, 2020-12, Vol.100, p.102703, Article 102703

2020

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Co-design for Particle Applications at Exascale

Computing in science & engineering, 2024, p.1-10

2024

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A Scalable $O(N)$ Algorithm for Large-Scale Parallel First-Principles Molecular Dynamics Simulations

SIAM journal on scientific computing, 2014-01, Vol.36 (4), p.C353-C375

2014

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Atomistic modeling of LiF microstructure ionic conductivity and its influence on nucleation and plating

Physical review materials, 2022-09, Vol.6 (9), Article 095402

2022

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A high-resolution computational model of the deforming human heart

Biomechanics and modeling in mechanobiology, 2015-08, Vol.14 (4), p.829-849

2015

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A unified electrostatic and cavitation model for first-principles molecular dynamics in solution

The Journal of chemical physics, 2006-02, Vol.124 (7), p.074103-074103-12

2006

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Large-Scale First-Principles Molecular Dynamics Simulations with Electrostatic Embedding: Application to Acetylcholinesterase Catalysis

Journal of chemical theory and computation, 2015-12, Vol.11 (12), p.5688-5695

2015

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The basic matrix library (BML) for quantum chemistry

The Journal of supercomputing, 2018-11, Vol.74 (11), p.6201-6219

2018

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A mesoscopic digital twin that bridges length and time scales for control of additively manufactured metal microstructures

JPhys materials, 2021-07, Vol.4 (3), p.34012

2021

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Linear scaling first-principles molecular dynamics with controlled accuracy

Computer physics communications, 2004-09, Vol.162 (1), p.24-36

2004

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Computation of Maximally Localized Wannier Functions using a simultaneous diagonalization algorithm

Computer physics communications, 2003-09, Vol.155 (1), p.1-6

2003

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A fast, dense Chebyshev solver for electronic structure on GPUs

An OpenMP GPU-offload implementation of a non-equilibrium solidification cellular automata model for additive manufacturing

Hybrid programming-model strategies for GPU offloading of electronic structure calculation kernels

A wrench in the works of human acetylcholinesterase: soman induced conformational changes revealed by molecular dynamics simulations

ExaAM: Metal additive manufacturing simulation at the fidelity of the microstructure

Rapid Solidification in Bulk Ti-Nb Alloys by Single-Track Laser Melting

Enabling particle applications for exascale computing platforms

Density functional theory for efficient ab initio molecular dynamics simulations in solution

Matching time and spatial scales of rapid solidification: dynamic TEM experiments coupled to CALPHAD-informed phase-field simulations

Thermo4PFM: Facilitating Phase-field simulations of alloys with thermodynamic driving forces

Accurate and scalable O(N) algorithm for first-principles molecular-dynamics computations on large parallel computers

First-principles molecular dynamics simulations in a continuum solvent

Insight into SEI Growth in Li-Ion Batteries using Molecular Dynamics and Accelerated Chemical Reactions

Toward multiscale simulations of tailored microstructure formation in metal additive manufacturing

A parallel strategy for density functional theory computations on accelerated nodes

Co-design for Particle Applications at Exascale

A Scalable $O(N)$ Algorithm for Large-Scale Parallel First-Principles Molecular Dynamics Simulations

Atomistic modeling of LiF microstructure ionic conductivity and its influence on nucleation and plating

A high-resolution computational model of the deforming human heart

A unified electrostatic and cavitation model for first-principles molecular dynamics in solution

Large-Scale First-Principles Molecular Dynamics Simulations with Electrostatic Embedding: Application to Acetylcholinesterase Catalysis

The basic matrix library (BML) for quantum chemistry

A mesoscopic digital twin that bridges length and time scales for control of additively manufactured metal microstructures

Linear scaling first-principles molecular dynamics with controlled accuracy

Computation of Maximally Localized Wannier Functions using a simultaneous diagonalization algorithm

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