Results 81 to 90 of about 827,605 (367)
Time-Dependent Density Functional Theory of Classical Fluids [PDF]
Physical Review Letters, 2005 We establish a rigorous time-dependent density functional theory of classical fluids for a wide class of microscopic dynamics. We obtain a stationary action principle for the density. We further introduce an exact practical scheme, to obtain hydrodynamical effects in density evolution, that is analogous to the Kohn-Sham theory of quantum systems ...
Chan, Garnet Kin-Lic, Finken, Reimar
openaire +5 more sources
Disruption of SETD3‐mediated histidine‐73 methylation by the BWCFF‐associated β‐actin G74S mutation
FEBS Letters, EarlyView.The β‐actin G74S mutation causes altered interaction of actin with SETD3, reducing histidine‐73 methylation efficiency and forming two distinct actin variants. The variable ratio of these variants across cell types and developmental stages contributes to tissue‐specific phenotypical changes. This imbalance may impair actin dynamics and mechanosensitive
Anja Marquardt +8 more
wiley +1 more source
Physics Letters B, 2020 The time-dependent covariant density functional theory in 3D lattice space has been developed and applied to investigate the microscopic dynamics of the linear-chain cluster states for carbon isotopes in the reactions 4He+8Be and 4He+10Be without any ...
Z.X. Ren, P.W. Zhao, J. Meng
doaj +1 more source
Linear-scaling time-dependent density-functional theory [PDF]
, 2003 A linear-scaling time-dependent density-functional theory is developed to evaluate the optical response of large molecular systems. The two-electron Coulomb integrals are evaluated with the fast multipole method, and the calculation of exchange ...
Chen, G, Yam, CY, Yokojima, S
core +1 more source
Kohn-Sham Decomposition in Real-Time Time-Dependent Density-Functional Theory: An Efficient Tool for Analyzing Plasmonic Excitations. [PDF]
Journal of Chemical Theory and Computation, 2017 Electronic excitations can be efficiently analyzed in terms of the underlying Kohn-Sham (KS) electron-hole transitions. While such a decomposition is readily available in the linear-response time-dependent density-functional theory (TDDFT) approaches ...
Tuomas P. Rossi +4 more
semanticscholar +1 more source
Noncollinear density functional theory
Physical Review Research, 2023 An approach to generalize any kind of collinear functional in density functional theory to noncollinear functionals is proposed. This approach satisfies the correct collinear limit for any kind of functional, guaranteeing that the exact collinear ...
Zhichen Pu +8 more
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Journal of Chemical Theory and Computation, 2020 Computing integrals over orbital pairs is one of the most costly steps in many popular first-principles methods used by the quantum chemistry and condensed matter physics community.
Weiwei Gao, J. Chelikowsky
semanticscholar +1 more source
Cyclic nucleotide signaling as a drug target in retinitis pigmentosa
FEBS Letters, EarlyView.Disruptions in cGMP and cAMP signaling can contribute to retinal dysfunction and photoreceptor loss in retinitis pigmentosa. This perspective examines the mechanisms and evaluates emerging evidence on targeting these pathways as a potential therapeutic strategy to slow or prevent retinal degeneration.
Katri Vainionpää +2 more
wiley +1 more source
New Journal of Physics, 2020 Time-dependent density functional theory (TDDFT) simulations of transient core-level spectroscopies require a balanced treatment of both valence- and core-electron excitations.
C D Pemmaraju
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Stochastic Time-Dependent Current-Density-Functional Theory
Physical Review Letters, 2007 4 pages, no figure, RevTex4, final ...
Roberto D'Agosta, Massimiliano Di Ventra
openaire +4 more sources