✦ LIBER ✦

Calculating excited state properties using Kohn-Sham density functional theory

✍ Scribed by Hanson-Heine, Magnus W. D.; George, Michael W.; Besley, Nicholas A.

Book ID: 118733908
Publisher: American Institute of Physics
Year: 2013
Tongue: English
Weight: 410 KB
Volume: 138
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.4789813

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Adiabatic approximation within time-depe

Adiabatic approximation within time-dependent density functional theory using inversion of the ground-state spin-density Kohn–Sham formalism

✍ Ingo Dreissigacker; Manfred Lein 📂 Article 📅 2011 🏛 Elsevier Science 🌐 English ⚖ 301 KB

Molecular energies and properties from d

Molecular energies and properties from density functional theory: Exploring basis set dependence of Kohn?Sham equation using several density functionals

✍ Scheiner, Andrew C.; Baker, Jon; Andzelm, Jan W. 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 283 KB 👁 2 views

The performance of four commonly used density functionals VWN, BLYP, BP91, and Becke's original three-parameter approximation to the adiabatic connection formula, referred to herein as the adiabatic connection method or . w ACM was studied with a series of six Gaussian-type atomic basis sets DZP, Ž

An Average-of-Configuration Method for U

An Average-of-Configuration Method for Using Kohn—Sham Density Functional Theory in Modeling Ligand-Field Theory.

✍ Christian Anthon; Jesper Bendix; Claus E. Schaeffer 📂 Article 📅 2003 🏛 John Wiley and Sons ⚖ 51 KB 👁 1 views

Analytical properties of the Kohn–Sham t

Analytical properties of the Kohn–Sham theory exchange and correlation energy and potential via quantal density functional theory

✍ Zhixin Qian; Viraht Sahni 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 256 KB 👁 2 views

Adaptive local basis set for Kohn–Sham d

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation

✍ Lin Lin; Jianfeng Lu; Lexing Ying; Weinan E 📂 Article 📅 2012 🏛 Elsevier Science 🌐 English ⚖ 677 KB

A density matrix-based quasienergy formu

A density matrix-based quasienergy formulation of the Kohn–Sham density functional response theory using perturbation- and time-dependent basis sets

✍ Thorvaldsen, Andreas J.; Ruud, Kenneth; Kristensen, Kasper; Jo̸rgensen, Poul; Co 📂 Article 📅 2008 🏛 American Institute of Physics 🌐 English ⚖ 675 KB