TY - GEN
T1 - Molecular response properties calculated and analyzed using static and time-dependent DFT
AU - Autschbach, Jochen
PY - 2007
Y1 - 2007
N2 - Computations of static and frequency-dependent properties of closed-shell molecules are considered. Among the topics that are discussed are analyses of nonlinear optical properties by with the help of localized orbitals, the embedding of such analysis tools in computations with spin-orbit coupling, and the computation of frequency-dependent magnetic response. The formalism to calculate frequency-dependent molecular properties within the framework of time-dependent density functional theory (TD-DFT) is summarized.
AB - Computations of static and frequency-dependent properties of closed-shell molecules are considered. Among the topics that are discussed are analyses of nonlinear optical properties by with the help of localized orbitals, the embedding of such analysis tools in computations with spin-orbit coupling, and the computation of frequency-dependent magnetic response. The formalism to calculate frequency-dependent molecular properties within the framework of time-dependent density functional theory (TD-DFT) is summarized.
KW - Density functional theory
KW - Electric and magnetic properties of molecules
KW - Nonlinear optical properties
KW - Relativistic effects
KW - Time-dependent density functional theory
UR - https://www.scopus.com/pages/publications/72749107366
U2 - 10.1063/1.2827000
DO - 10.1063/1.2827000
M3 - Conference contribution
AN - SCOPUS:72749107366
SN - 9780735404779
T3 - AIP Conference Proceedings
SP - 138
EP - 167
BT - Computational Methods in Science and Engineering - Theory and Computation
T2 - 5th International Conference on Computational Methods in Science and Engineering, ICCMSE 2007
Y2 - 25 September 2007 through 30 September 2007
ER -