PDF) Physically informed artificial neural networks for atomistic modeling of materials
A simple molecular mechanics potential for μm scale graphene simulations from the adaptive force matching method: The Journal of Chemical Physics: Vol 134, No 18
Molecular Dynamics Simulation: From “Ab Initio” to “Coarse Grained” | SpringerLink
Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide | npj Computational Materials
A fast neural network approach for direct covariant forces prediction in complex multi-element extended systems | Nature Machine Intelligence
An experimentally validated neural-network potential energy surface for H- atom on free-standing graphene in full dimensionality - Physical Chemistry Chemical Physics (RSC Publishing)
Molecular Dynamics Simulation: From “Ab Initio” to “Coarse Grained” | SpringerLink
Water graphene contact surface investigated by pairwise potentials from force-matching PAW-PBE with dispersion correction: The Journal of Chemical Physics: Vol 146, No 5
Quantifying exchange forces of a spin spiral on the atomic scale | Nature Communications
Orbital-free density functional theory implementation with the projector augmented-wave method: The Journal of Chemical Physics: Vol 141, No 23
PDF) Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide
Figure 1 from Globally-Optimized Local Pseudopotentials for (Orbital-Free) Density Functional Theory Simulations of Liquids and Solids. | Semantic Scholar
56 questions with answers in PSEUDOPOTENTIAL | Science topic
Effect of an acetylene bond on hydrogen adsorption in diamond-like carbon allotropes: from first principles to atomic simulation - Physical Chemistry Chemical Physics (RSC Publishing)
Rational design of transition metal single-atom electrocatalysts: a simulation-based, machine learning-accelerated study - Journal of Materials Chemistry A (RSC Publishing)
Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide | npj Computational Materials
First-principles simulations of atomic geometries, electronic properties and chemical reactions at interfaces
Quantifying the evolution of atomic interaction of a complex surface with a functionalized atomic force microscopy tip | Scientific Reports
56 questions with answers in PSEUDOPOTENTIAL | Science topic
arXiv:1905.02794v2 [cond-mat.mtrl-sci] 21 Aug 2019
Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method: The Journal of Chemical Physics: Vol 136, No 14
Quantifying the evolution of atomic interaction of a complex surface with a functionalized atomic force microscopy tip | Scientific Reports
A simple molecular mechanics potential for μm scale graphene simulations from the adaptive force matching method: The Journal of Chemical Physics: Vol 134, No 18
Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide | npj Computational Materials
arXiv:2004.13158v2 [physics.comp-ph] 21 Sep 2020
