Structural, electronic, mechanical and thermo-physical properties of TMN (TM=Ti, Zr and Hf) under high pressures: A first-principle study

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

The SIESTA method for<i>ab initio</i>order-<i>N</i>materials simulation

José M. Soler, Emilio Artacho, Julian D. Gale et al. · Journal of Physics Condensed Matter · 2002 · 11.7K citations · Full text

XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals

S.F. Pugh · The London Edinburgh and Dublin Philosophical Magazine and Journal of Science · 1954 · 8.1K citations

Materials Science, Engineering, Plastic Shear Strength +15

A simplified method for calculating the debye temperature from elastic constants

Orson L. Anderson · Journal of Physics and Chemistry of Solids · 1963 · 3.5K citations

Numerical Analysis, Engineering, Mechanical Engineering +17