The effect of electronic and magnetic valences on the martensitic transformation of CoNiGa shape memory alloys

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

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 116.1K citations

Numerical Analysis, Engineering, Computational Chemistry +17

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

Accurate and simple analytic representation of the electron-gas correlation energy

John P. Perdew, Yue Wang · Physical review. B, Condensed matter · 1992 · 24.6K citations

Correlation Energy, Engineering, Many-body Quantum Physic +19

High-precision sampling for Brillouin-zone integration in metals

M. Methfessel, A. T. Paxton · Physical review. B, Condensed matter · 1989 · 7.6K citations

Materials Science, Sampling Method, Engineering +14