An implementation of artificial neural-network potentials for atomistic materials simulations: Performance for TiO2

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 203.9K citations · Full text

Numerical Analysis, Engineering, Machine Learning +19

VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 64.1K citations

Engineering, Visual Molecular Dynamics, Molecular Biology +5

An Algorithm for Least-Squares Estimation of Nonlinear Parameters

Donald W. Marquardt · Journal of the Society for Industrial and Applied Mathematics · 1963 · 30.1K citations

Parameter Estimation, Engineering, Nonlinear Optimization +17

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi, Stefano Baroni, Nicola Bonini et al. · Journal of Physics Condensed Matter · 2009 · 28K citations · Full text

Engineering, Material Simulation, Computational Chemistry +19

<i>VESTA 3</i> for three-dimensional visualization of crystal, volumetric and morphology data

Koichi Momma, Fujio Izumi · Journal of Applied Crystallography · 2011 · 23.9K citations