Results 41 to 50 of about 811,421 (270)

Time-Dependent Multilevel Density Functional Theory

Journal of Chemical Theory and Computation
We present a novel three-layer approach based on multilevel density functional theory (MLDFT) and polarizable molecular mechanics to simulate the electronic excitations of chemical systems embedded in an external environment within the time-dependent DFT formalism.
Tommaso Giovannini, Marco Scavino, Henrik Koch   +2 more
openaire   +4 more sources

Exploring dynamical magnetism with time-dependent density-functional theory: from spin fluctuations to Gilbert damping [PDF]

, 2002
We use time-dependent spin-density-functional theory to study dynamical magnetic phenomena. First, we recall that the local-spin-density approximation (LSDA) fails to account correctly for magnetic fluctuations in the paramagnetic state of iron and other
Capelle, K., Gyorffy, B. L.
core   +1 more source

Pairing dynamics and time dependent density functional theory

, 2018
We discuss issues related to pairing dynamics in nuclear large amplitude collective motion. The examples of effects which are not properly described within BCS theory are presented.
Grineviciute, J., Magierski, P., Sekizawa, K.   +2 more
core   +1 more source

On the "Causality Paradox" of Time-Dependent Density Functional Theory [PDF]

, 2008
I show that the so-called causality paradox of time-dependent density functional theory arises from an incorrect formulation of the variational principle for the time evolution of the density. The correct formulation not only resolves the paradox in real
E. K. U. Gross, G. F. Giuliani, G. Vignale, Giovanni Vignale, P. Kramer   +4 more
core   +2 more sources

Time-Dependent Density-Functional Theory and Excitons in Bulk and Two-Dimensional Semiconductors

Computation, 2017
In this work, we summarize the recent progress made in constructing time-dependent density-functional theory (TDDFT) exchange-correlation (XC) kernels capable to describe excitonic effects in semiconductors and apply these kernels in two important cases:
Volodymyr Turkowski, Naseem Ud Din, Talat S. Rahman   +2 more
doaj   +1 more source

Kohn–Sham time-dependent density functional theory with Tamm–Dancoff approximation on massively parallel GPUs

npj Computational Materials, 2023
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. Our algorithm on massively parallel computing systems using multiple
Inkoo Kim, Daun Jeong, Won-Joon Son, Hyung-Jin Kim, Young Min Rhee, Yongsik Jung, Hyeonho Choi, Jinkyu Yim, Inkook Jang, Dae Sin Kim   +9 more
doaj   +1 more source

Stochastic Time-Dependent Current-Density-Functional Theory

Physical Review Letters, 2007
4 pages, no figure, RevTex4, final ...
Di Ventra, Massimiliano, D'Agosta, Roberto   +1 more
openaire   +3 more sources

Adiabatic approximation in time-dependent reduced-density-matrix functional theory [PDF]

, 2010
With the aim of describing real-time electron dynamics, we introduce an adiabatic approximation for the equation of motion of the one-body reduced-density matrix (one-matrix).
Pankratov, Oleg, Requist, Ryan
core   +1 more source

Time-dependent density functional theory on a lattice

, 2012
A time-dependent density functional theory (TDDFT) for a quantum many-body system on a lattice is formulated rigorously. We prove the uniqueness of the density-to-potential mapping and demonstrate that a given density is $v$-representable if the initial ...
A. Rubio, C. A. Ullrich, G. Giuliani, I. V. Tokatly, M. Farzanehpour, W. G. Kelley   +5 more
core   +1 more source

Mapping the evolution of mitochondrial complex I through structural variation

FEBS Letters, EarlyView.
Respiratory complex I (CI) is crucial for bioenergetic metabolism in many prokaryotes and eukaryotes. It is composed of a conserved set of core subunits and additional accessory subunits that vary depending on the organism. Here, we categorize CI subunits from available structures to map the evolution of CI across eukaryotes. Respiratory complex I (CI)
Dong‐Woo Shin, Tingting Chen, James A. Letts   +2 more
wiley   +1 more source