turboTDDFT – A code for the simulation of molecular spectra using the Liouville–Lanczos approach to time-dependent density-functional perturbation theory

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

Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 61.8K citations · Full text

Quantum Dynamic, Dynamic Equilibrium, Engineering +16

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

Phonons and related crystal properties from density-functional perturbation theory

Stefano Baroni, Stefano de Gironcoli, Andrea Dal Corso et al. · Reviews of Modern Physics · 2001 · 9.5K citations · Full text

Engineering, Electronic Structure, Polar Materials +17

Density-Functional Theory for Time-Dependent Systems

Erich Runge, E. K. U. Gross · Physical Review Letters · 1984 · 8.5K citations

Quantum Dynamic, Electron Density, Deterministic Dynamical System +12