Results 131 to 140 of about 811,421 (270)

Time-Dependent Density-Functional Theory [PDF]

, 2011
Eberhard Engel, Reiner M. Dreizler
openaire   +2 more sources

Retraction: Noncovalently bound excited-state dimers: a perspective on current time-dependent density functional theory approaches applied to aromatic excimer models. [PDF]

RSC Adv, 2023
Hancock AC, Goerigk L.
europepmc   +1 more source

Accelerating multiscale electronic stopping power predictions with time-dependent density functional theory and machine learning

npj Computational Materials
Knowing the rate at which particle radiation releases energy in a material, the “stopping power,” is key to designing nuclear reactors, medical treatments, semiconductor and quantum materials, and many other technologies.
Logan Ward, Ben Blaiszik, Cheng-Wei Lee, Troy Martin, Ian Foster, André Schleife   +5 more
doaj   +1 more source

Recent Advances in Real-Time Time-Dependent Density Functional Theory Simulations of Plasmonic Nanostructures and Plasmonic Photocatalysis. [PDF]

ACS Nanosci Au, 2023
Herring CJ, Montemore MM.
europepmc   +1 more source

Use of noncollinear exchange‐correlation potentials in multiplet resolutions by time‐dependent density functional theory [PDF]

, 2006
Fan Wang, Tom Ziegler
openalex   +1 more source

State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin-Orbit Coupling: Benchmark and Perspectives. [PDF]

JACS Au, 2023
Liao C, Kasper JM, Jenkins AJ, Yang P, Batista ER, Frisch MJ, Li X.   +6 more
europepmc   +1 more source

Ensemble Time-Dependent Density Functional Theory

Time-dependent density functional theory (TDDFT) is a standard approach for calculating optical excitations of molecules and solids, while ensemble DFT (EDFT) is a promising alternative under development. We introduce ensemble TDDFT (ETDDFT), a practical theory that combines the two, generalizing both; we ensemble-generalize the Gross-Kohn equation and
Daas, Kimberly J., Crisostomo, Steven, Burke, Kieron   +2 more
openaire   +2 more sources

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   +2 more sources

Combining Time-Dependent Density Functional Theory and the ΔSCF Approach for Accurate Core-Electron Spectra. [PDF]

J Chem Theory Comput, 2022
Annegarn M, Kahk JM, Lischner J.
europepmc   +1 more source

Relativistic Time-Dependent Density Functional Theory and Excited States Calculations for the Zinc Dimer [PDF]

, 2012
Ossama Kullie
openalex   +1 more source