Results 21 to 30 of about 156,250 (254)
, 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
, 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
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Fragment-Based Time-Dependent Density Functional Theory
Physical Review Letters, 2013 Using the Runge-Gross theorem that establishes the foundation of Time-dependent Density Functional Theory (TDDFT) we prove that for a given electronic Hamiltonian, choice of initial state, and choice of fragmentation, there is a unique single-particle potential (dubbed time-dependent partition potential) which, when added to each of the pre-selected ...
Mosquera, Martin A. +2 more
openaire +4 more sources
Exact subsystem time-dependent density-functional theory [PDF]
The Journal of Chemical Physics, 2019 In this communication, we show that coupled subsystem time-dependent density functional theory (subsystem TDDFT) [J. Neugebauer, J. Chem. Phys. 126, 134116 (2007)] in combination with projection-based embedding (PbE) is an exact subsystem theory in the sense that supermolecular TDDFT excitation energies can exactly be restored.
Johannes Tölle +2 more
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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 ...
Yokojima, S, Yam, CY, Chen, G
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Time-dependent density functional theory for periodic systems [PDF]
, 2001 In this thesis the time-dependent version of density functional theory is described, which has been developed for crystalline non-metallic systems with periodicity in one to three dimensions.
Kootstra, Freddie,, Kootstra, Freddie
core
FEBS Letters, EarlyView.This study reveals how the mitochondrial protein Slm35 is regulated in Saccharomyces cerevisiae. The authors identify stress‐responsive DNA elements and two upstream open reading frames (uORFs) in the 5′ untranslated region of SLM35. One uORF restricts translation, and its mutation increases Slm35 protein levels and mitophagy.
Hernán Romo‐Casanueva +5 more
wiley +1 more source
Gut microbiome and aging—A dynamic interplay of microbes, metabolites, and the immune system
FEBS Letters, EarlyView.Age‐dependent shifts in microbial communities engender shifts in microbial metabolite profiles. These in turn drive shifts in barrier surface permeability of the gut and brain and induce immune activation. When paired with preexisting age‐related chronic inflammation this increases the risk of neuroinflammation and neurodegenerative diseases.
Aaron Mehl, Eran Blacher
wiley +1 more source
Conserving approximations in time-dependent density functional theory [PDF]
Physical Review B, 2005 In the present work we propose a theory for obtaining successively better approximations to the linear response functions of time-dependent density or current-density functional theory. The new technique is based on the variational approach to many-body perturbation theory (MBPT) as developed during the sixties and later expanded by us in the mid ...
von Barth, U +3 more
openaire +3 more sources
Size-Dependent Errors in Real-Time Electron Density Propagation
, 2023 Real-time (RT) electron density propagation with time-dependent density functional theory (TDDFT) or Hartree-Fock (TDHF) is one of the most popular methods to model the charge transfer in molecules and materials. However, both RT-TDHF and RT-TDDFT within
Karnamohit, Ranka, Christine M., Isborn
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