color online) Top view of Cu(001) surface-layer-atoms, second-layer... | Download Scientific Diagram
a) Solution enthalpy of Cr in Fe calculated with PAW as a function of... | Download Scientific Diagram
56 questions with answers in PSEUDOPOTENTIAL | Science topic
The oxygen-oxygen-oxygen triplet angular distribution and tetrahedral... | Download Scientific Diagram
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
Atomic Interactions - Interaction Potential | Atomic Bonding | Van der Waals Force - PhET Interactive Simulations
A fast neural network approach for direct covariant forces prediction in complex multi-element extended systems | Nature Machine Intelligence
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
Figure 1 from Globally-Optimized Local Pseudopotentials for (Orbital-Free) Density Functional Theory Simulations of Liquids and Solids. | Semantic Scholar
arXiv:1905.02794v2 [cond-mat.mtrl-sci] 21 Aug 2019
Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide | npj Computational Materials
Modeling materials using density functional theory
Quantifying exchange forces of a spin spiral on the atomic scale | Nature Communications
Quantifying the evolution of atomic interaction of a complex surface with a functionalized atomic force microscopy tip | Scientific Reports
Lattice dynamics simulation using machine learning interatomic potentials - ScienceDirect
Orbital-free density functional theory implementation with the projector augmented-wave method: The Journal of Chemical Physics: Vol 141, No 23
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)
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 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
PDF) Physically informed artificial neural networks for atomistic modeling of materials
