Energy-volume curves for Os a) PAW results, b) pseudopotential... | Download Scientific Diagram
Nuclear Size and Density A 2 lecture Garfield
Energy-volume curves for Os a) PAW results, b) pseudopotential... | Download Scientific Diagram
Garfield Graphics included with kind permission from PAWS
Atomic dipole matrix elements calculated with and without PAW... | Download Scientific Diagram
A first-principle study on the atomic-level mechanism of surface effect in nanoparticles - ScienceDirect
A DFT-driven multifidelity framework for constructing efficient energy models for atomic-scale simulations - ScienceDirect
Development of interatomic potential for Al–Tb alloys using a deep neural network learning method - 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
Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide | npj Computational Materials
In operando active learning of interatomic interaction during large-scale simulations - IOPscience
Modeling atomic force microscopy at LiNbO3 surfaces from first-principles - ScienceDirect
Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method: The Journal of Chemical Physics: Vol 136, No 14
GitHub - kylebystrom/pawpyseed: Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
Accelerated Modeling of Lithium Diffusion in Solid State Electrolytes using Artificial Neural Networks - Rao - 2020 - Advanced Theory and Simulations - Wiley Online Library
Metals | Free Full-Text | Atomistic Simulations of Pure Tin Based on a New Modified Embedded-Atom Method Interatomic Potential | HTML
Atomic Structure: Atoms and isotopes (Principles) Virtual Lab | Labster
Rational design of transition metal single-atom electrocatalysts: a simulation-based, machine learning-accelerated study - Journal of Materials Chemistry A (RSC Publishing)
3D Deep Learning with voxelized atomic configurations for modeling atomistic potentials in complex solid-solution alloys | DeepAI
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
Minerals | Free Full-Text | DFT Simulation of the Water Molecule Interaction with the (00l) Surface of Montmorillonite | HTML
(color online) Top view of Cu(001) surface-layer-atoms, second-layer... | 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
