Results 101 to 110 of about 827,605 (367)

Long-range excitations in time-dependent density functional theory

, 2006
Adiabatic time-dependent density functional theory fails for excitations of a heteroatomic molecule composed of two open-shell fragments at large separation.
Almbladh C. O., David G. Tempel, Maitra N. T., Neepa T. Maitra   +3 more
core   +1 more source

Perspective: Fundamental aspects of time-dependent density functional theory.

Journal of Chemical Physics, 2016
In the thirty-two years since the birth of the foundational theorems, time-dependent density functional theory has had a tremendous impact on calculations of electronic spectra and dynamics in chemistry, biology, solid-state physics, and materials ...
N. Maitra
semanticscholar   +1 more source

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 ...
Daniel Jensen, Martín A. Mosquera, Adam Wasserman   +2 more
openaire   +5 more sources

From omics to AI—mapping the pathogenic pathways in type 2 diabetes

FEBS Letters, EarlyView.
Integrating multi‐omics data with AI‐based modelling (unsupervised and supervised machine learning) identify optimal patient clusters, informing AI‐driven accurate risk stratification. Digital twins simulate individual trajectories in real time, guiding precision medicine by matching patients to targeted therapies.
Siobhán O'Sullivan, Lu Qi, Pierre Zalloua   +2 more
wiley   +1 more source

Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals

npj Computational Materials
Spin excitations play a fundamental role in understanding magnetic properties of materials, and have significant technological implications for magnonic devices.
Luca Binci, Nicola Marzari, Iurii Timrov
doaj   +1 more source

Time-dependent quantum transport: A practical scheme using density functional theory [PDF]

, 2005
We present a computationally tractable scheme of time-dependent transport phenomena within open-boundary time-dependent density-functional-theory. Within this approach all the response properties of a system are determined from the time-propagation of ...
A. Rubio, C.-O. Almbladh, D. S. Fisher, E. K. U. Gross, E. K. U. Gross, G. Stefanucci, H. Haug, J. Jortner, L. P. Kadanoff, L. V. Keldysh, R. Kubo, R. Landauer, S. Datta, S. Kurth   +13 more
core   +3 more sources

Thermostable neutral metalloprotease from Geobacillus sp. EA1 does not share thermolysin's preference for substrates with leucine at the P1′ position

FEBS Letters, EarlyView.
Knowing how proteases recognise preferred substrates facilitates matching proteases to applications. The S1′ pocket of protease EA1 directs cleavage to the N‐terminal side of hydrophobic residues, particularly leucine. The S1′ pocket of thermolysin differs from EA's at only one position (leucine in place of phenylalanine), which decreases cleavage ...
Grant R. Broomfield, Torsten Kleffmann, David J. Saul, Sigurd M. Wilbanks   +3 more
wiley   +1 more source

Excitonic effects in solids described by time-dependent density functional theory [PDF]

, 2001
Starting from the many-body Bethe-Salpeter equation we derive an exchange-correlation kernel $f_{xc}$ that reproduces excitonic effects in bulk materials within time-dependent density functional theory.
Angel Rubio, D. E. Aspnes, E. K. U. Gross, E. Runge, G. Onida, Giovanni Onida, I. V. Tokatly, L. Hedin, L. X. Benedict, Lucia Reining, M. Rohlfing, P. Hohenberg, P. Lautenschlager, Ph. Ghosez, S. Albrecht, V. I. Gavrilenko, Valerio Olevano, W. Hanke, W. Kohn, X. Gonze   +19 more
core   +3 more sources

Redox‐dependent binding and conformational equilibria govern the fluorescence decay of NAD(P)H in living cells

FEBS Letters, EarlyView.
In this work, we reveal how different enzyme binding configurations influence the fluorescence decay of NAD(P)H in live cells using time‐resolved anisotropy imaging and fluorescence lifetime imaging microscopy (FLIM). Mathematical modelling shows that the redox states of the NAD and NADP pools govern these configurations, shaping their fluorescence ...
Thomas S. Blacker, Nimit Mistry, Nicoletta Plotegher, Elizabeth R. Westbrook, Michael D. E. Sewell, John Carroll, Gyorgy Szabadkai, Angus J. Bain, Michael R. Duchen   +8 more
wiley   +1 more source

Time-Dependent Density-Functional Theory for Trapped Strongly-Interacting Fermionic Atoms [PDF]

, 2004
The dynamics of strongly interacting trapped dilute Fermi gases (dilute in the sense that the range of interatomic potential is small compared with inter-particle spacing) is investigated in a single-equation approach to the time-dependent density ...
A. J. Leggett, Alexander L. Zubarev, D. A. Kirzhnitz, E. K. U. Gross, M. P. Singh, R. G. Parr, S. J. Puglia, V. N. Efimov, V. N. Efimov, V. R. Pandharipande, Yeong E. Kim   +10 more
core   +7 more sources