Results 51 to 60 of about 25,810,809 (294)

Calculating frequency-dependent hyperpolarizabilities using time-dependent density functional theory [PDF]

, 1998
An accurate determination of frequency-dependent molecular hyperpolarizabilities is at the same time of possible technological importance and theoretically challenging.
Snijders, J. G., Baerends, E. J., J. G. Snijders, E. J. Baerends, S. J. A. van Gisbergen, Baerends, E.J., Snijders, J.G., van Gisbergen, S. J. A., van Gisbergen, S.J.A.   +8 more
core   +1 more source

Kohn-Sham Time-Dependent Density Functional Theory on the Massively Parallel Graphics Processing Units [PDF]

, 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, Jinkyu, Yim, Dae Sin, Kim, Inkoo, Kim, Daun, Jeong, Won-Joon, Son, Yongsik, Jung, Inkook, Jang, Young Min, Rhee, Hyeonho, Choi   +9 more
core   +2 more sources

Effect of DFPP on Ferroptosis in Peripheral Blood CD14+ Monocytes of Hyperlipidemic Patients Involving the ACSL4/LPCAT3/ALOX5 Pathway

Therapeutic Apheresis and Dialysis, EarlyView.
ABSTRACT Introduction Hyperlipidemia is a major risk factor for atherosclerotic cardiovascular disease (ASCVD). Although statins are the cornerstone of lipid‐lowering therapy, their use may be limited in some patients by adverse effects. This study evaluated the possible impact of non‐drug treatment using double‐filtration plasmapheresis (DFPP) on CD14+
Yun Cheng, Lan Li, Qingmei Yang, Meipeng Wu   +3 more
wiley   +1 more source

Localized-density-matrix implementation of time-dependent density-functional theory [PDF]

, 2003
The localized single-electron density matrix implementation of time-dependent density-functional theory (TDDFT) was discussed. The excited state properties of atoms and molecules were calculated using the TDDFT.
Chi Yung Yam, Satoshi Yokojima, Yokojima, S, GuanHua Chen, Yam, CY, Chen, G   +5 more
core   +1 more source

Time-Dependent Density-Functional Theory and Excitons in Bulk and Two-Dimensional Semiconductors

Computation, 2017
In this work, we summarize the recent progress made in constructing time-dependent density-functional theory (TDDFT) exchange-correlation (XC) kernels capable to describe excitonic effects in semiconductors and apply these kernels in two important cases:
Volodymyr Turkowski, Naseem Ud Din, Talat S. Rahman   +2 more
doaj   +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

A new challenge for time-dependent density functional theory [PDF]

Chemical Physics Letters, 2006
1 table, 5 figures submitted to Chemical Physics ...
van Faassen, Meta, Burke, Kieron
openaire   +2 more sources

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
core   +1 more source

Residual tail twisting in ascidian larvae is stabilized by asymmetric myofibrils that resist bilateral symmetry restoration

FEBS Letters, EarlyView.
Ascidian Ciona larvae initially show strong clockwise tail twisting, which is largely corrected during development. However, a small residual twist remains. This study shows that organized helical myofibrils in tail muscles mechanically stabilize this residual asymmetry, preventing complete restoration of bilateral symmetry and revealing how embryos ...
Yuki S. Kogure, Misaki K. Nishio, Satoru Okuda, Kohji Hotta   +3 more
wiley   +1 more source

Machine learning time propagators for time-dependent density functional theory simulations

Machine Learning: Science and Technology
Time-dependent density functional theory (TDDFT) is a widely used method to investigate electron dynamics under external time-dependent perturbations such as laser fields.
Karan Shah, Attila Cangi
doaj   +1 more source