Atomistic Simulations of Pure Tin Based on a New Modified Embedded-Atom Method Interatomic Potential
56 questions with answers in PSEUDOPOTENTIAL | Science topic
The oxygen-oxygen-oxygen triplet angular distribution and tetrahedral... | Download Scientific Diagram
PDF) Physically informed artificial neural networks for atomistic modeling of materials
Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide | npj Computational Materials
Molecular Dynamics Simulation: From “Ab Initio” to “Coarse Grained” | SpringerLink
Figure 1 from Globally-Optimized Local Pseudopotentials for (Orbital-Free) Density Functional Theory Simulations of Liquids and Solids. | Semantic Scholar
arXiv:2004.13158v2 [physics.comp-ph] 21 Sep 2020
Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide | npj Computational Materials
Quantifying the evolution of atomic interaction of a complex surface with a functionalized atomic force microscopy tip | Scientific Reports
arXiv:1905.02794v2 [cond-mat.mtrl-sci] 21 Aug 2019
Literature — GPAW
Molecular Dynamics Simulation: From “Ab Initio” to “Coarse Grained” | SpringerLink
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)
Modeling atomic force microscopy at LiNbO3 surfaces from first-principles - ScienceDirect
Modeling materials using density functional theory
Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method: The Journal of Chemical Physics: Vol 136, No 14
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)
Quantifying the evolution of atomic interaction of a complex surface with a functionalized atomic force microscopy tip | Scientific Reports
Orbital-free density functional theory implementation with the projector augmented-wave method: The Journal of Chemical Physics: Vol 141, No 23
Fast Neural Network Approach for Direct Covariant Forces Prediction in Complex Multi-Element Extended Systems
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 simple molecular mechanics potential for μm scale graphene simulations from the adaptive force matching method: The Journal of Chemical Physics: Vol 134, No 18
a) Solution enthalpy of Cr in Fe calculated with PAW as a function of... | Download Scientific Diagram
PDF) Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide
Quantifying exchange forces of a spin spiral on the atomic scale | Nature Communications
Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide | npj Computational Materials
Lattice dynamics simulation using machine learning interatomic potentials - ScienceDirect
