Results 31 to 40 of about 24,701,591 (295)
Can We See the Energy Densities? II. Insights from Linear-Response Time-Dependent Density Functional Theory Calculations [PDF]
, 2020 Inspired by the analysis of Kohn-Sham energy densities by Nakai et al, we extended the energy density analysis to linear-response time-dependent density functional theory (LR-TDDFT) calculations.
Qin, Wu +9 more
core +1 more source
Dissipative Time Dependent Density Functional Theory [PDF]
International Journal of Theoretical Physics, 2009 The simplest density functional theory due to Thomas, Fermi, Dirac and Weizsacker is employed to describe the non-equilibrium thermodynamic evolution of an electron gas. The temperature effect is introduced via the Fermi-Dirac entropy, while the irreversible dynamics is described by a nonlinear diffusion equation.
openaire +2 more sources
Kohn-Sham Time-Dependent Density Functional Theory on the Massively Parallel Graphics Processing Units [PDF]
, 2022 We report a high-performance multi graphics processing unit (GPU) implementation of the Kohn-Sham time-dependent density functional theory (TDDFT) within the Tamm-Dancoff approximation.
Hyungjin, Kim +9 more
core +2 more sources
Relaxation in Time-Dependent Current-Density-Functional Theory [PDF]
Physical Review Letters, 2006 4 pages, 2 figures, Revtex4.
D'Agosta, Roberto +1 more
openaire +3 more sources
Density-functional perturbation theory goes time-dependent
Atti della Accademia Peloritana dei Pericolanti : Classe di Scienze Fisiche, Matematiche e Naturali, 2008 The scope of time-dependent density-functional theory (TDDFT) is limited to the lowest portion of the spectrum of rather small systems (a few tens of atoms at most).
Gebauer, Ralph +2 more
doaj +1 more source
Non-Equilibrium Aspects of Fission Dynamics within the Time Dependent Density Functional Theory [PDF]
EPJ Web of ConferencesWe will cover briefly the time-dependent density functional theory approach, extended to include pairing correlations, to induced fission of 238U(n,f), 241,243Pu, and 238Np, and also results on scission neutrons and a number of very nontrivial aspects of
Bulgac Aurel +3 more
doaj +1 more source
Micromachines, 2021 Recently, a new method [P. Partovi-Azar and D. Sebastiani, J. Chem. Phys. 152, 064101 (2020)] was proposed to increase the efficiency of proton transfer energy calculations in density functional theory by using the T1 state with additional optimized ...
Pouya Partovi-Azar, Daniel Sebastiani
doaj +1 more source
DFT and TDDFT study on spectra of B24N24 fullerene
四川大学学报. 自然科学版, 2023 The geometrical and electronic structure of B24N24 are optimized by using density functional theory (B3LYP) at the 6-31g(d) level. The results show that the geometrical structure symmetries of the optimized B24N24 clusters are S4, C2, S8, O. Based on the
GUO Ya-Jing, KU Yan-Bing, LI Xiu-Yan
doaj
Superadiabatic Forces via the Acceleration Gradient in Quantum Many-Body Dynamics
Molecules, 2019 We apply the formally exact quantum power functional framework (J. Chem. Phys. 2015, 143, 174108) to a one-dimensional Hooke’s helium model atom. The physical dynamics are described on the one-body level beyond the density-based adiabatic approximation ...
Moritz Brütting +3 more
doaj +1 more source
Molecules, 2023 Phosphorescent material is widely used in light-emitting devices and in the monitoring of cell phenomena. Anthraquinone compounds (AQs), as important phosphorescent materials, have potential applications as emitters for highly efficient organic light ...
Yujie Guo, Lingyu Zhang, Zexing Qu
doaj +1 more source