Results 51 to 60 of about 811,421 (270)

Exact time-dependent density functional theory for impurity models

, 2012
We employ the density matrix renormalization group to construct the exact time-dependent exchange correlation potential for an impurity model with an applied transport voltage.
Baer, Bergfield, Bohr, Bohr, Borda, Boulat, Boulat, Branschädel, Branschädel, Carr, Daley, Dzierzawa, Filyov, Gunnarsson, Karrasch, Koentopp, Li, Lima, Lindsay, Mehta, Mera, Mera, Michael Dzierzawa, Moliner, Perfetto, Peter Schmitteckert, Peter Schwab, Ruggenthaler, Runge, Schenk, Schenk, Schmitteckert, Schmitteckert, Schönhammer, Schönhammer, Stefanucci, Stefanucci, Tokatly, Tröster, Uimonen, van Leeuwen, Verdozzi, White, Wiegmann   +43 more
core   +1 more source

By dawn or dusk—how circadian timing rewrites bacterial infection outcomes

FEBS Letters, EarlyView.
The circadian clock shapes immune function, yet its influence on infection outcomes is only beginning to be understood. This review highlights how circadian timing alters host responses to the bacterial pathogens Salmonella enterica, Listeria monocytogenes, and Streptococcus pneumoniae revealing that the effectiveness of immune defense depends not only
Devons Mo, Catherine S. Palmer, Jacqueline M. Kimmey   +2 more
wiley   +1 more source

Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory

Nature Communications, 2023
Time-dependent calculations are widely employed in simulating spectra. Here, the authors present a basis set truncation scheme to analyse and accelerate TDDFT calculations with negligible change in the resulting electronic spectra.
Ruocheng Han, Johann Mattiat, Sandra Luber   +2 more
doaj   +1 more source

Nonlinear polarization evolution using time-dependent density functional theory

, 2018
We propose a theoretical and computational approach to investigate temporal behavior of a nonlinear polarization in perturbative regime induced by an intense and ultrashort pulsed electric field.
Kuwabara, Yuki, Sato, Shunsuke A., Uemoto, Mitsuharu, Yabana, Kazuhiro   +3 more
core   +1 more source

Time-dependent density-functional theory for open systems [PDF]

, 2007
By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the Kohn-Sham reduced ...
Chi Yung Yam, Fan Wang, G. D. Mahan, G. H. Chen, GuanHua Chen, L. V. Keldysh, M. E. Casida, P. Hohenberg, S. Datta, S. Fournais, W. H. Press, W. Kohn, W.-Q. Deng, Xiao Zheng, Yan Mo   +14 more
core   +2 more sources

Structural insights into lacto‐N‐biose I recognition by a family 32 carbohydrate‐binding module from Bifidobacterium bifidum

FEBS Letters, EarlyView.
Bifidobacterium bifidum establishes symbiosis with infants by metabolizing lacto‐N‐biose I (LNB) from human milk oligosaccharides (HMOs). The extracellular multidomain enzyme LnbB drives this process, releasing LNB via its catalytic glycoside hydrolase family 20 (GH20) lacto‐N‐biosidase domain.
Xinzhe Zhang, Naoki Sunagawa, Toma Kashima, Kiyohiko Igarashi, Akimasa Miyanaga, Shinya Fushinobu   +5 more
wiley   +1 more source

Time-Dependent Density Functional Theory for Atomic Collisions: A Progress Report

Atoms
In this paper, the current status of time-dependent density functional theory (TDDFT)-based calculations for ion–atom collision problems is reviewed.
Tom Kirchner
doaj   +1 more source

Study of high-order harmonic generation in xenon based on time-dependent density-functional theory

New Journal of Physics, 2021
The high-order harmonic generation (HHG) in xenon is studied by using the time-dependent density-functional theory. The dynamics of all electrons on the outer 4th and 5th atomic shells is considered with subsequent separation of contributions of ...
A A Romanov, A A Silaev, T S Sarantseva, M V Frolov, N V Vvedenskii   +4 more
doaj   +1 more source

Analysis of Floquet formulation of time-dependent density-functional theory [PDF]

, 2006
Floquet formulation of time-dependent density-functional theory is revisited in light of its recent criticism [Maitra and Burke, Chem. Phys. Lett. 359 (2002), 237].
Bartolotti, Breuer, Breuer, Casida, Chu, Chu, Chu, Deb, Gaudoin, Gaudoin, Görling, Görling, Harbola, Harbola, Hohenberg, Kohn, Krykunov, Langhoff, Levy, Maitra, Maitra, Maitra, Manoj K. Harbola, Nagy, Nogueira, Parr, Petersilka, Prasanjit Samal, Rabitz, Runge, Sahni, Samal, Samal, Samal, Sambe, Shirley, Telnov, Telnov, Tong, van Gisbergen, van Leeuwen, van Leeuwen   +41 more
core   +1 more source

Molecular bases of circadian magnesium rhythms across eukaryotes

FEBS Letters, EarlyView.
Circadian rhythms in intracellular [Mg2+] exist across eukaryotic kingdoms. Central roles for Mg2+ in metabolism suggest that Mg2+ rhythms could regulate daily cellular energy and metabolism. In this Perspective paper, we propose that ancestral prokaryotic transport proteins could be responsible for mediating Mg2+ rhythms and posit a feedback model ...
Helen K. Feord, Gerben van Ooijen
wiley   +1 more source