Results 101 to 110 of about 811,445 (252)

Real-time electron dynamics with exact-exchange time-dependent density-functional theory [PDF]

, 2007
The exact exchange potential in time-dependent density-functional theory is defined as an orbital functional through the time-dependent optimized effective potential (TDOEP) method.
Ullrich, C. A., Wijewardane, H. O.
core   +2 more sources

Wavelet-Based Linear-Response Time-Dependent Density-Functional Theory

, 2011
Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BigDFT and results are compared against those obtained with the all-electron Gaussian-type orbital ...
Abe, Abe, Altomare, Amsler, Appleqvist, Arias, Bakhshiev, Basu, Bauernschmitt, Bayliss, Bayliss, Bayliss, Ben-Shlomo, Bhaarathi Natarajan, Birge, Burchak, Burke, Calais, Cashion, Casida, Casida, Casida, Casida, Casida, Casida, Casida, Casida, Castro, Ceperley, Chako, Chelikowsky, Christian Philouze, Cooley, Daniel, Daubechies, Daubechies, Davidson, Deslauriers, Dreuw, Feller, Fischer, Fischer, Fischer, Genovese, Genovese, Genovese, Genovese, Genovese, Goedecker, Goedecker, Gonze, Gopalakrishnan, Grabowski, Gross, Gross, Gross, Harder, Hilborn, Hilborn, Hilborn, Hirata, Hohenberg, Jamorski, Kohn, Kronik, Lippert, Liptay, Longuet-Higgins, Luigi Genovese, Mahan, Mann, Mark E. Casida, Marques, Marques, Maxim Y. Balakirev, McRae, Meyers, Mulliken, Murray, Neelov, Olga N. Burchak, Onida, Perdew, Runge, Schuchardt, te Velde, Thierry Deutsch, Ugi, van Leeuwen, Walnut, Weigang, Zare   +91 more
core   +1 more source

Analysis of Floquet formulation of time-dependent density-functional theory [PDF]

, 2006
Floquet formulation of time-dependent density-functional theory is revisited in light of its recent criticism [Maitra and Burke, Chem. Phys. Lett. 359 (2002), 237].
Bartolotti, Breuer, Breuer, Casida, Chu, Chu, Chu, Deb, Gaudoin, Gaudoin, Görling, Görling, Harbola, Harbola, Hohenberg, Kohn, Krykunov, Langhoff, Levy, Maitra, Maitra, Maitra, Manoj K. Harbola, Nagy, Nogueira, Parr, Petersilka, Prasanjit Samal, Rabitz, Runge, Sahni, Samal, Samal, Samal, Sambe, Shirley, Telnov, Telnov, Tong, van Gisbergen, van Leeuwen, van Leeuwen   +41 more
core   +1 more source

(Thio)substituted-1,4-benzoquinones: Synthesis, electrochemistry, DFT calculations and potential antiproliferative effect against MDAMB- 231 cells

Macedonian Journal of Chemistry and Chemical Engineering
This study explores the synthesis, electrochemical properties, and computational aspects of mono-, bis-, tris-, and tetrakis(thio)-substituted 1,4-benzoquinones.
Aysecik Kacmaz, Elif Turker Acar, Gulten Atun, Zuhal Hamurcu   +3 more
doaj   +1 more source

Comparing time-dependent density functional theory with many-body perturbation theory for semiconductors: Screened range-separated hybrids and the GW plus Bethe-Salpeter approach

PHYSICAL REVIEW MATERIALS, 2019
We present band structure and optical absorption spectra obtained from density functional theory (DFT) and linear response time-dependent DFT (TDDFT) calculations using a screened range-separated hybrid (SRSH) functional, including spin-orbit coupling ...
Dahvyd Wing, J. Haber, Roy Noff, Bradford A. Barker, D. Egger, A. Ramasubramaniam, S. Louie, J. Neaton, L. Kronik   +8 more
semanticscholar   +1 more source

Global fixed point proof of time-dependent density-functional theory

, 2011
We reformulate and generalize the uniqueness and existence proofs of time-dependent density-functional theory. The central idea is to restate the fundamental one-to-one correspondence between densities and potentials as a global fixed point question for ...
Evans L. C., Griffel D. H., M. Ruggenthaler, Marques M. A. L., Penz M. Ruggenthaler M., R. van Leeuwen, Ruggenthaler M.   +6 more
core   +1 more source

Stochastic time-dependent current-density functional theory: a functional theory of open quantum systems

, 2008
The dynamics of a many-body system coupled to an external environment represents a fundamentally important problem. To this class of open quantum systems pertains the study of energy transport and dissipation, dephasing, quantum measurement and quantum ...
C. W. Gardiner, G. Vignale, H.-P. Breuer, J. Wilkie, Massimiliano Di Ventra, N. G. Van Kampen, P. E. Kloeden, R. D. Lord, Roberto D’Agosta, V. L. Ginzburg, W. H. Press   +10 more
core   +1 more source

Generalized Floquet theoretical formulation of time-dependent density functional theory for many-electron systems in multicolor laser fields [PDF]

, 1998
Dmitry A. Telnov, Shih‐I Chu
openalex   +1 more source

Enhancing the applicability of multicomponent time-dependent density functional theory.

Journal of Chemical Physics, 2019
The multicomponent extension of time-dependent density functional theory (TDDFT) within the nuclear-electronic orbital (NEO) framework enables the calculation of both electronic and vibrational excitations simultaneously.
Tanner Culpitt, Yang Yang, Fabijan Pavošević, Z. Tao, S. Hammes‐Schiffer   +4 more
semanticscholar   +1 more source

Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies.

Journal of Physical Chemistry Letters, 2018
The quantum mechanical treatment of both electrons and protons in the calculation of excited state properties is critical for describing nonadiabatic processes such as photoinduced proton-coupled electron transfer.
Yang Yang, Tanner Culpitt, S. Hammes‐Schiffer   +2 more
semanticscholar   +1 more source