Results 71 to 80 of about 25,810,809 (294)

Real-Time Exciton Dynamics with Time-Dependent Density-Functional Theory [PDF]

, 2021
Linear-response time-dependent density-functional theory (TDDFT) can describe excitonic features in the optical spectra of insulators and semiconductors, using exchange-correlation (xc) kernels behaving as −1/k2 to leading order. We show how excitons can
Sun, J., Kononov, A., Ullrich, C., Lee, C., Schleife, A., Alina Kononov, Cheng-Wei Lee, Carsten A. Ullrich, Jiuyu Sun, André Schleife   +9 more
core   +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

Translophagy—A potential link between autophagy impairment and translational errors

FEBS Letters, EarlyView.
Neurodegenerative diseases are characterised by the accumulation of abnormal proteins and protein aggregates, but their origin often remains unknown. We propose that selective autophagy removes damaged protein‐making machinery, preventing errors during protein synthesis.
Mykola V. Korolchuk, Gailing Ma, Robin Antrobus, Diego Manni, Marco Trevisan‐Herraz, Mustafa Khwaja, Max Brown, Gavin D. Richardson, Masaaki Komatsu, Daniel Erskine, Viktor I. Korolchuk, Tetsushi Kataura   +11 more
wiley   +1 more source

The eXact integral simplified time-dependent density functional theory (XsTD-DFT) [PDF]

In the framework of simplified quantum chemistry methods, we introduce the eXact integral simplified time-dependent density functional theory (XsTD-DFT). This method is based on the simplified time-dependent density functional theory (sTD-DFT) where all
Marc, de Wergifosse, Stefan, Grimme
core   +2 more sources

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

Extended Time-Dependent Density Functional Theory for Multibody Densities

Physical Review Letters
Time-dependent density functional theory (TDDFT) is widely used for understanding and predicting properties and behaviors of matter. As one of the fundamental theorems in TDDFT, van Leeuwen's theorem [Phys. Rev. Lett. 82, 3863 (1999)] guarantees how to construct a unique potential with the same one-body density evolution.
Jiong-Hang Liang, Tian-Xing Hu, D. Wu, Zheng-Mao Sheng, J. Zhang   +4 more
openaire   +3 more sources

Functional comparison of EncB and EncC cargo proteins in iron storage within the Myxococcus xanthus encapsulin

FEBS Letters, EarlyView.
Encapsulins are protein nanocompartments that play an important role in iron storage. In the Myxococcus xanthus encapsulin system, two cargo proteins called EncB and EncC contribute to iron mineralization. Here, we show that EncB and EncC generate iron‐containing minerals with distinct chemical compositions, suggesting that the composition of stored ...
Harry B. McDowell, Thomas Walther, Egbert Hoiczyk   +2 more
wiley   +1 more source

Time-dependent pair density functional theory

, 2018
Time-dependent pair density functional theory is presented. The Runge-Gross theorem is extended to the pair density and proved. A “non-interacting scheme” of electron pairs is constructed via adiabatic connection.
Ágnes Nagy
core   +1 more source

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   +3 more sources

The Shewanella oneidensis Fic enzyme SoFic targets the switch‐I region of EF‐Tu for AMPylation

FEBS Letters, EarlyView.
Fic enzymes mediate diverse post‐translational modifications across all domains of life, including AMPylation. Prokaryotic EF‐Tu can be AMPylated and deAMPylated by the conserved Fic enzyme SoFic. Structural and biochemical approaches were used to characterize the effect of AMPylation on EF‐Tu, SoFic's enzymatic activities, and the enzyme‐target ...
Svenja Runge, Vivian Pogenberg, Alexander Baumgart, Bente Siebels, Hartmut Schlüter, Michael Hecht‐Bucher, Aymelt Itzen   +6 more
wiley   +1 more source