Probing the magnetic and structural properties of the 3d, 4d, 5d impurities encapsulated in an icosahedral Ag12 cage

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

John P. Perdew, Yue Wang · Physical review. B, Condensed matter · 1992 · 24.9K citations

Natural Sciences, Physics, Computational Physics +14

C60: Buckminsterfullerene

Harold W. Kroto, J. R. Heath, Sean C. O’Brien et al. · Nature · 1985 · 15.9K citations

An all-electron numerical method for solving the local density functional for polyatomic molecules

B. Delley · The Journal of Chemical Physics · 1990 · 10.5K citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +15

Self-consistent order-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>N</mml:mi></mml:math>density-functional calculations for very large systems

Pablo Ordejón, Emilio Artacho, José M. Soler · Physical review. B, Condensed matter · 1996 · 2.6K citations · Full text

Natural Sciences, Chemistry, Physics +17

Convergence acceleration of iterative sequences. the case of scf iteration

Péter Pulay · Chemical Physics Letters · 1980 · 2.6K citations

Computing, Computer Science, Algorithms +10