Finite-temperature thermodynamic and vibrational properties of Al–Ni–Y compounds via first-principles calculations

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 · 120.5K citations

Natural Sciences, Chemistry, Computational Chemistry +15

Projector augmented-wave method

Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations

Natural Sciences, Chemistry, Physics +17

Generalized gradient approximation for the exchange-correlation hole of a many-electron system

John P. Perdew, Kieron Burke, Yue Wang · Physical review. B, Condensed matter · 1996 · 6.8K citations

Natural Sciences, Physics, Computational Chemistry +10

Atomic Radii in Crystals

J. C. Slater · The Journal of Chemical Physics · 1964 · 2.3K citations

Natural Sciences, Chemistry, Physics +8

The alloy theoretic automated toolkit: A user guide

Calphad · 2002 · 1.6K citations · Full text

Natural Sciences, Computer Systems, Automation +11