Molecular Dynamics Simulation: From “Ab Initio” to “Coarse Grained” | SpringerLink
Molecular Dynamics Simulation: From “Ab Initio” to “Coarse Grained” | SpringerLink
PDF) Physically informed artificial neural networks for atomistic modeling of materials
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
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)
Fast Neural Network Approach for Direct Covariant Forces Prediction in Complex Multi-Element Extended Systems
Modeling materials using density functional theory
The oxygen-oxygen-oxygen triplet angular distribution and tetrahedral... | Download Scientific Diagram
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
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) Solution enthalpy of Cr in Fe calculated with PAW as a function of... | Download Scientific Diagram
First-principles simulations of atomic geometries, electronic properties and chemical reactions at interfaces
An experimentally validated neural-network potential energy surface for H- atom on free-standing graphene in full dimensionality - Physical Chemistry Chemical Physics (RSC Publishing)
Atomic Interactions - Interaction Potential | Atomic Bonding | Van der Waals Force - PhET Interactive Simulations
arXiv:1905.02794v2 [cond-mat.mtrl-sci] 21 Aug 2019
Figure 1 from Globally-Optimized Local Pseudopotentials for (Orbital-Free) Density Functional Theory Simulations of Liquids and Solids. | Semantic Scholar
Literature — GPAW
Modeling atomic force microscopy at LiNbO3 surfaces from first-principles - ScienceDirect
Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide | npj Computational Materials
56 questions with answers in PSEUDOPOTENTIAL | Science topic
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
56 questions with answers in PSEUDOPOTENTIAL | Science topic
