Results 141 to 150 of about 811,445 (252)

Assessment of exchange-correlation functionals for the calculation of dynamical properties of small clusters in time-dependent density functional theory [PDF]

, 2001
Miguel A. L. Marques, Alberto Castro, Ángel Rubio   +2 more
openalex   +1 more source

Optical Activity of Spin-Forbidden Electronic Transitions in Metal Complexes from Time-Dependent Density Functional Theory with Spin-Orbit Coupling. [PDF]

ChemistryOpen, 2022
Ludowieg HD, Srebro-Hooper M, Crassous J, Autschbach J.   +3 more
europepmc   +1 more source

Time-dependent density-functional theory for strong-field multiphoton processes: Application to the study of the role of dynamical electron correlation in multiple high-order harmonic generation

, 1998
Xiao‐Min Tong, Shih‐I Chu
openalex   +2 more sources

Excitonic Optical Spectrum of Semiconductors Obtained by Time-Dependent Density-Functional Theory with the Exact-Exchange Kernel [PDF]

, 2002
Yong‐Hoon Kim, Andreas Görling
openalex   +1 more source

Time-dependent current-density-functional theory for the linear response of weakly disordered systems [PDF]

, 2002
Carsten A. Ullrich, Giovanni Vignale
openalex   +1 more source

Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges. [PDF]

J Chem Phys, 2022
Liang W, Pei Z, Mao Y, Shao Y.
europepmc   +1 more source

Optical excitations of Si by time‐dependent density functional theory based on exact‐exchange Kohn–Sham band structure [PDF]

, 2002
Yong‐Hoon Kim, M. Städele, Andreas Görling   +2 more
openalex   +1 more source

Time-Dependent Density Functional Theory Calculations of N- and S-Doped TiO₂ Nanotube for Water-Splitting Applications. [PDF]

Nanomaterials (Basel), 2021
Lin YP, Isakoviča I, Gopejenko A, Ivanova A, Začinskis A, Eglitis RI, D'yachkov PN, Piskunov S.   +7 more
europepmc   +1 more source

Multiphoton above-threshold detachment ofLi−:Exterior-complex-scaling– generalized-pseudospectral method for calculations of complex-quasienergy resonances in Floquet formulation of time-dependent density-functional theory [PDF]

, 2002
Dmitry A. Telnov, Shih‐I Chu
openalex   +1 more source

Exact relations of the quasienergy functional and the exchange-correlation potential from the Floquet formulation of time-dependent density functional theory

, 2000
Dmitry A. Telnov, Shih‐I Chu
openalex   +2 more sources