𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Libxc: A library of exchange and correlation functionals for density functional theory

✍ Scribed by Miguel A.L. Marques; Micael J.T. Oliveira; Tobias Burnus

Book ID
116386984
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
293 KB
Volume
183
Category
Article
ISSN
0010-4655

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Exchange and correlation energy in densi
Exchange and correlation energy in density functional theory
✍ R. K. Nesbet 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 352 KB 👁 2 views

Several different versions of density functional theory (DFT) that satisfy Hohenberg-Kohn theorems are characterized by different definitions of a reference or model state determined by an N-electron ground state. A common formalism is developed in which exact Kohn-Sham equations are derived for sta

Evaluation of exchange-correlation funct
Evaluation of exchange-correlation functionals for time-dependent density functional theory calculations on metal complexes
✍ Jason P. Holland; Jennifer C. Green 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 138 KB 👁 1 views

## Abstract The electronic absorption spectra of a range of copper and zinc complexes have been simulated by using time‐dependent density functional theory (TD‐DFT) calculations implemented in Gaussian03. In total, 41 exchange‐correlation (XC) functionals including first‐, second‐, and third‐genera

Exchange—correlation potential and excit
Exchange—correlation potential and excited-state density functional theory
✍ Pratim K. Chattaraj; Swapan K. Ghosh; Shubin Liu; Robert G. Parr 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 545 KB

The exchange-correlation potential associated with excited-state density functional theory is studied numerically using accurate electron densities for ground and excited states of He, Be, Ne, Mg, and Ar. The long-range and short-range behaviors of this potential are discussed. First-excitation ener