Electronic Structure Calculations

[1]  J. C. Slater.  A Simplification of the Hartree-Fock Method , 1951 .

[2]  G. Kresse,et al.  Ab initio molecular dynamics for liquid metals. , 1993 .

[3]  Singh,et al.  Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation , 1993, Physical review. B, Condensed matter.

[4]  L. Ballentine.  Quantum mechanics : a modern development , 1998 .

[5]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[6]  E. Schrödinger.  An Undulatory Theory of the Mechanics of Atoms and Molecules , 1926 .

[7]  W. Heisenberg,et al.  Zur Quantentheorie der Molekeln , 1924 .

[8]  D. Vanderbilt,et al.  Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. , 1990, Physical review. B, Condensed matter.

[9]  W. Pauli.  Über den Einfluß der Geschwindigkeitsabhängigkeit der Elektronenmasse auf den Zeemaneffekt , 1925 .

[10]  G. Kresse,et al.  From ultrasoft pseudopotentials to the projector augmented-wave method , 1999 .

[11]  Blöchl,et al.  Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.

[12]  James Clerk Maxwell,et al.  VIII. A dynamical theory of the electromagnetic field , 1865, Philosophical Transactions of the Royal Society of London.

[13]  Kresse,et al.  Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.

[14]  Hafner,et al.  Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. , 1994, Physical review. B, Condensed matter.

[15]  A. H. Compton.  A Quantum Theory of the Scattering of X-rays by Light Elements , 1923 .

[16]  M. Levy.  Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem. , 1979, Proceedings of the National Academy of Sciences of the United States of America.

[17]  G. Kresse,et al.  Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , 1996 .

[18]  W. Kohn,et al.  Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .

[19]  F. Aryasetiawan,et al.  The GW method , 1997, cond-mat/9712013.

[20]  Jackson,et al.  Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. , 1992, Physical review. B, Condensed matter.

[21]  M. Planck.  Ueber das Gesetz der Energieverteilung im Normalspectrum , 1901 .

[22]  Georg Kresse,et al.  Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements , 1994 .

[23]  A. Einstein.  Über einen die Erzeugung und Verwandlung des Lichtes betreffenden heuristischen Gesichtspunkt [AdP 17, 132 (1905)] , 2005, Annalen der Physik.

[24]  P. Hohenberg,et al.  Inhomogeneous Electron Gas , 1964 .

[25]  Jürgen Hafner,et al.  Materials simulations using VASP - a quantum perspective to materials science , 2007, Comput. Phys. Commun..

[26]  A. Zunger,et al.  Self-interaction correction to density-functional approximations for many-electron systems , 1981 .

[27]  K. Burke,et al.  Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] , 1997 .