𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Time-dependent density functional theory calculations for collisions of bare ions with helium

✍ Scribed by M. Keim; A. Achenbach; H.J. Lüdde; T. Kirchner


Publisher
Elsevier Science
Year
2005
Tongue
English
Weight
535 KB
Volume
233
Category
Article
ISSN
0168-583X

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Stripped ion–helium atom collision dynam
✍ Bijoy Kr. Dey; B. M. Deb 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 659 KB

A nonperturbative, time-dependent TD quantum mechanical approach is described for studying the collision dynamics between the He atom and a fully stripped ion. The method combines quantum fluid dynamics and density functional theory to solve two coupled equations: one for the trajectory of the proje

Evaluation of exchange-correlation funct
✍ 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

Modified regional self-interaction corre
✍ Ayako Nakata; Takao Tsuneda; Kimihiko Hirao 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 177 KB

## Abstract A modified regional self‐interaction correction (mRSIC) method is proposed for obtaining accurate core‐excitation energies in time‐dependent density functional theory (TDDFT) calculations. The mRSIC method is an improvement of the RSIC method (Tsuneda et al. J Comput Chem 2003, 24, 1592