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Extended Lagrangian Born–Oppenheimer molecular dynamics for orbital-free density-functional theory and polarizable charge equilibration models

The Journal of chemical physics, 2021-02, Vol.154 (5), p.054101-054101

Niklasson, Anders M. N.

2021

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Extended Lagrangian Born–Oppenheimer molecular dynamics using a Krylov subspace approximation

The Journal of chemical physics, 2020-03, Vol.152 (10), p.104103-104103

Niklasson, Anders M. N.

2020

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Next generation extended Lagrangian first principles molecular dynamics

The Journal of chemical physics, 2017-08, Vol.147 (5), p.054103-054103

Niklasson, Anders M. N.

2017

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Energy conserving, linear scaling Born-Oppenheimer molecular dynamics

The Journal of chemical physics, 2012-10, Vol.137 (13), p.134105-134105

2012

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Extended Lagrangian Born–Oppenheimer molecular dynamics: from density functional theory to charge relaxation models

The European physical journal. B, Condensed matter physics, 2021-08, Vol.94 (8), Article 164

Niklasson, Anders M. N.

2021

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Generalized extended Lagrangian Born-Oppenheimer molecular dynamics

The Journal of chemical physics, 2014-10, Vol.141 (16), p.164123-164123

2014

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Accurate Classical Polarization Solution with No Self-Consistent Field Iterations

The journal of physical chemistry letters, 2017-04, Vol.8 (8), p.1714-1723

2017

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Graphics Processing Unit-Accelerated Semiempirical Born Oppenheimer Molecular Dynamics Using PyTorch

Journal of chemical theory and computation, 2020-08, Vol.16 (8), p.4951-4962

2020

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Quantum-Based Molecular Dynamics Simulations Using Tensor Cores

Journal of chemical theory and computation, 2021-10, Vol.17 (10), p.6180-6192

2021

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Graph-based quantum response theory and shadow Born–Oppenheimer molecular dynamics

The Journal of chemical physics, 2023-02, Vol.158 (7), p.074108-074108

2023

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Shadow energy functionals and potentials in Born–Oppenheimer molecular dynamics

The Journal of chemical physics, 2023-04, Vol.158 (15)

2023

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Numerical Optimization of Density Functional Tight Binding Models: Application to Molecules Containing Carbon, Hydrogen, Nitrogen, and Oxygen

Journal of chemical theory and computation, 2017-12, Vol.13 (12), p.6191-6200

2017

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Higher-Order Extended Lagrangian Born–Oppenheimer Molecular Dynamics for Classical Polarizable Models

Journal of chemical theory and computation, 2018-02, Vol.14 (2), p.499-511

2018

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First principles molecular dynamics without self-consistent field optimization

The Journal of chemical physics, 2014-01, Vol.140 (4), p.044117-044117

2014

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Mixed Precision Fermi-Operator Expansion on Tensor Cores from a Machine Learning Perspective

Journal of chemical theory and computation, 2021-04, Vol.17 (4), p.2256-2265

2021

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Graph-based linear scaling electronic structure theory

The Journal of chemical physics, 2016-06, Vol.144 (23), p.234101-234101

2016

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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory

The Journal of chemical physics, 2017-03, Vol.146 (12), p.124115-124115

2017

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Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene

The Journal of chemical physics, 2015-02, Vol.142 (6), p.064512-064512

2015

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Estimating Arctic Ocean Acoustic Travel Times Using an Earth System Model

Geophysical research letters, 2023-04, Vol.50 (7), p.n/a

2023

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Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids

Journal of chemical theory and computation, 2015-07, Vol.11 (7), p.3357-3363

2015

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Recursive Factorization of the Inverse Overlap Matrix in Linear-Scaling Quantum Molecular Dynamics Simulations

Journal of chemical theory and computation, 2016-07, Vol.12 (7), p.3063-3073

2016

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Extended Lagrangian Excited State Molecular Dynamics

Journal of chemical theory and computation, 2018-02, Vol.14 (2), p.799-806

2018

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Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization

The Journal of chemical physics, 2013-12, Vol.139 (21), p.214102-214102

2013

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Climate drove the fire cycle and humans influenced fire occurrence in the East European boreal forest

Ecological monographs, 2022-11, Vol.92 (4), p.n/a

2022

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The Middle Science: Traversing Scale In Complex Many-Body Systems

ACS central science, 2021-08, Vol.7 (8), p.1271-1287

2021

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Extended Lagrangian Born–Oppenheimer molecular dynamics for orbital-free density-functional theory and polarizable charge equilibration models

Extended Lagrangian Born–Oppenheimer molecular dynamics using a Krylov subspace approximation

Next generation extended Lagrangian first principles molecular dynamics

Energy conserving, linear scaling Born-Oppenheimer molecular dynamics

Extended Lagrangian Born–Oppenheimer molecular dynamics: from density functional theory to charge relaxation models

Generalized extended Lagrangian Born-Oppenheimer molecular dynamics

Accurate Classical Polarization Solution with No Self-Consistent Field Iterations

Graphics Processing Unit-Accelerated Semiempirical Born Oppenheimer Molecular Dynamics Using PyTorch

Quantum-Based Molecular Dynamics Simulations Using Tensor Cores

Graph-based quantum response theory and shadow Born–Oppenheimer molecular dynamics

Shadow energy functionals and potentials in Born–Oppenheimer molecular dynamics

Numerical Optimization of Density Functional Tight Binding Models: Application to Molecules Containing Carbon, Hydrogen, Nitrogen, and Oxygen

Higher-Order Extended Lagrangian Born–Oppenheimer Molecular Dynamics for Classical Polarizable Models

First principles molecular dynamics without self-consistent field optimization

Mixed Precision Fermi-Operator Expansion on Tensor Cores from a Machine Learning Perspective

Graph-based linear scaling electronic structure theory

Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory

Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene

Estimating Arctic Ocean Acoustic Travel Times Using an Earth System Model

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids

Recursive Factorization of the Inverse Overlap Matrix in Linear-Scaling Quantum Molecular Dynamics Simulations

Extended Lagrangian Excited State Molecular Dynamics

Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization

Climate drove the fire cycle and humans influenced fire occurrence in the East European boreal forest

The Middle Science: Traversing Scale In Complex Many-Body Systems

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