Spin-orbit relativistic time dependent density functional theory calculations for the description of core electron excitations: TiCl4 case study

G. Fronzoni; M. Stener; P. Decleva; F Wang; T. Ziegler; E. van Lenthe; E.J. Baerends

doi:10.1016/j.cplett.2005.09.030

Spin-orbit relativistic time dependent density functional theory calculations for the description of core electron excitations: TiCl4 case study

G. Fronzoni, M. Stener, P. Decleva, F Wang, T. Ziegler, E. van Lenthe, E.J. Baerends

Theoretical Chemistry

Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

The recent time-dependent density functional theory approach within the two-component zero order relativistic approximation implemented in the ADF code has been modified in order to treat core electron excitations. The method has been applied to the calculation of the Ti 2p (L

Original language	English
Pages (from-to)	56-63
Journal	Chemical Physics Letters
Volume	416
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2005.09.030
Publication status	Published - 2005

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@article{669d4cfb38b14943b4bf5b6bfa03aaa9,

title = "Spin-orbit relativistic time dependent density functional theory calculations for the description of core electron excitations: TiCl4 case study",

abstract = "The recent time-dependent density functional theory approach within the two-component zero order relativistic approximation implemented in the ADF code has been modified in order to treat core electron excitations. The method has been applied to the calculation of the Ti 2p (L",

author = "G. Fronzoni and M. Stener and P. Decleva and F Wang and T. Ziegler and {van Lenthe}, E. and E.J. Baerends",

year = "2005",

doi = "10.1016/j.cplett.2005.09.030",

language = "English",

volume = "416",

pages = "56--63",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "1-3",

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TY - JOUR

T1 - Spin-orbit relativistic time dependent density functional theory calculations for the description of core electron excitations: TiCl4 case study

AU - Fronzoni, G.

AU - Stener, M.

AU - Decleva, P.

AU - Wang, F

AU - Ziegler, T.

AU - van Lenthe, E.

AU - Baerends, E.J.

PY - 2005

Y1 - 2005

N2 - The recent time-dependent density functional theory approach within the two-component zero order relativistic approximation implemented in the ADF code has been modified in order to treat core electron excitations. The method has been applied to the calculation of the Ti 2p (L

AB - The recent time-dependent density functional theory approach within the two-component zero order relativistic approximation implemented in the ADF code has been modified in order to treat core electron excitations. The method has been applied to the calculation of the Ti 2p (L

U2 - 10.1016/j.cplett.2005.09.030

DO - 10.1016/j.cplett.2005.09.030

M3 - Article

SN - 0009-2614

VL - 416

SP - 56

EP - 63

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Spin-orbit relativistic time dependent density functional theory calculations for the description of core electron excitations: TiCl4 case study

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