Výsledky vyhledávání - "Time dependent density functional theory"

Evaluating the gradients of localized diabatic state energies and couplings at minimum cost.

Autoři: Athavale, Vishikh Subotnik, Joseph E. Qiu, Tian

Zdroj: Journal of Chemical Physics. 7/14/2025, Vol. 163 Issue 2, p1-14. 14p.

Témata: *CHARGE transfer, *TIME-dependent density functional theory, *QUANTUM chemistry, *LAGRANGIAN functions, *COUPLING schemes, *RELAXATION phenomena, *APPROXIMATION error

Continuum models for metal nanoparticles coupled to real-space real-time time-dependent DFT treatments of molecules.

Autoři: Gil, Gabriel Dall'Osto, Giulia Corni, Stefano

Zdroj: Journal of Chemical Physics. 6/21/2025, Vol. 162 Issue 23, p1-13. 13p.

Témata: *TIME-dependent density functional theory, *GOLD nanoparticles, *BOUNDARY element methods, *METAL nanoparticles, *HIGH performance computing

Ultrafast hydrogen-bonding interactions between a photoexcited Cu–anthraquinone donor–acceptor dyad and protic solvents.

Autoři: Haddock, Tyler N. Henke, Wade C. Chaudhuri, Subhajyoti a další

Zdroj: Journal of Chemical Physics. 6/7/2025, Vol. 162 Issue 21, p1-11. 11p.

Témata: *PROTOGENIC solvents, *TIME-dependent density functional theory, *APROTIC solvents, *CHARGE exchange, *COPPER, *PHOTOINDUCED electron transfer

Scaling law of quantum confinement in single-walled carbon nanotubes.

Autoři: Eller, Benjamin Clark, Charles W. Wang, YuHuang

Zdroj: Journal of Chemical Physics. 4/14/2025, Vol. 162 Issue 14, p1-7. 7p.

Témata: *SINGLE walled carbon nanotubes, *TIME-dependent density functional theory, *QUANTUM confinement effects, *EXCITED states, *NANOTUBES

Perturbative spin–orbit couplings for the simulation of extended framework materials.

Autoři: Vogt, Jan-Robert Wilhelm, Jan Hehn, Anna-Sophia

Zdroj: Journal of Chemical Physics. 2/28/2025, Vol. 162 Issue 8, p1-9. 9p.

Témata: *TIME-dependent density functional theory, *DENSITY functional theory, *PLANE wavefronts, *PSEUDOPOTENTIAL method, *SMALL molecules

Comparative study on charge photogeneration dynamics of Y small molecule and polymerized Y small molecule based polymer solar cells.

Autoři: Feng, Junyi Wen, Guanzhao Hu, Rong a další

Zdroj: Journal of Chemical Physics. 2/7/2025, Vol. 162 Issue 5, p1-13. 13p.

Témata: *TIME-dependent density functional theory, *SOLAR cells, *SMALL molecules, *ACTIVATION energy, *STOKES shift, *TIME-resolved spectroscopy

Mixed atomistic–implicit quantum/classical approach to molecular nanoplasmonics.

Autoři: Illobre, Pablo Grobas Lafiosca, Piero Bonatti, Luca a další

Zdroj: Journal of Chemical Physics. 1/28/2025, Vol. 162 Issue 4, p1-13. 13p.

Témata: *TIME-dependent density functional theory, *SERS spectroscopy, *BOUNDARY element methods, *METAL nanoparticles, *OPTICAL properties, *RAMAN scattering

Benchmark computations of nearly degenerate singlet and triplet states of N-heterocyclic chromophores. II. Density-based methods.

Autoři: Chanda, Shamik Saha, Subhasish Sen, Sangita

Zdroj: Journal of Chemical Physics. 1/14/2025, Vol. 162 Issue 2, p1-20. 20p.

Témata: *TIME-dependent density functional theory, *CHEMICAL templates, *EQUATIONS of motion, *FUNCTIONALS, *EXCITED states

Excited state properties from the Bethe–Salpeter equation: State-to-state transitions and spin–orbit coupling.

Autoři: Himmelsbach, Paula Holzer, Christof

Zdroj: Journal of Chemical Physics. 12/28/2024, Vol. 161 Issue 24, p1-11. 11p.

Témata: *TIME-dependent density functional theory, *EXCITED states, *CIRCULAR dichroism, *COMPUTATIONAL complexity

Study of photoinduced nonthermal melting of 4H-SiC under femtosecond pulse laser irradiation based on time-dependent density functional theory simulations.

Autoři: Yang, Sen Lan, Yuxuan Li, Gaoming a další

Zdroj: Journal of Applied Physics. 12/28/2024, Vol. 136 Issue 24, p1-11. 11p.

Témata: *TIME-dependent density functional theory, *FEMTOSECOND lasers, *CHEMICAL stability, *ELECTRIC breakdown, *NUCLEAR forces (Physics)

First-principles study of electron dynamics of MoS2 under femtosecond laser irradiation from deep ultraviolet to near-infrared wavelengths.

Autoři: Qi, Huimin Wang, Jinshi Xu, Zongwei a další

Zdroj: Journal of Chemical Physics. 12/14/2024, Vol. 161 Issue 22, p1-9. 9p.

Témata: *TIME-dependent density functional theory, *ULTRAVIOLET lasers, *FEMTOSECOND lasers, *FEMTOSECOND pulses, *LASER damage, *LASER-induced breakdown spectroscopy

Morphology- and crystal packing-dependent singlet fission and photodegradation in functionalized tetracene crystals and films.

Autoři: Goldthwaite, Winston T. Lambertson, Evan Gragg, Madalyn a další

Zdroj: Journal of Chemical Physics. 11/21/2024, Vol. 161 Issue 19, p1-22. 22p.

Témata: *TIME-dependent density functional theory, *PHOTODIMERIZATION, *LOW temperatures, *CHARGE carriers, *ELECTRONIC equipment

Lagrangian formulation of nuclear–electronic orbital Ehrenfest dynamics with real-time TDDFT for extended periodic systems.

Autoři: Xu, Jianhang Zhou, Ruiyi Li, Tao E. a další

Zdroj: Journal of Chemical Physics. 11/21/2024, Vol. 161 Issue 19, p1-14. 14p.

Témata: *TIME-dependent density functional theory, *CONDENSED matter, *QUANTUM theory, *PROTONS, *PROOF of concept

Collision of cesium atoms on helium nanodroplets: Unraveling mechanisms for surface capture at experimental velocities.

Autoři: Bonhommeau, David A.¹ (AUTHOR) dbonhommeau@univ-evry.fr

Zdroj: Journal of Chemical Physics. 11/14/2024, Vol. 161 Issue 18, p1-10. 10p.

Témata: *TIME-dependent density functional theory, *HELIUM atom, *MOLECULAR dynamics, *SURFACE tension, *BINDING energy

No more gap-shifting: Stochastic many-body-theory based TDHF for accurate theory of polymethine cyanine dyes.

Autoři: Bradbury, Nadine C. Li, Barry Y. Allen, Tucker a další

Zdroj: Journal of Chemical Physics. 10/14/2024, Vol. 161 Issue 14, p1-6. 6p.

Témata: *TIME-dependent density functional theory, *BINDING energy, *PERMITTIVITY, *PERTURBATION theory, *INDOCYANINE green, *CYANINES

Controlling isolated attosecond pulse generation in MoSe2 using polarization gating and TDDFT simulations.

Autoři: Heydari, Erfan Irani, Elnaz Madhani, Ahmadreza a další

Zdroj: Scientific Reports. 11/19/2025, Vol. 15 Issue 1, p1-12. 12p.

Témata: *ATTOSECOND pulses, *TIME-dependent density functional theory, *SOLID state physics, *MOLYBDENUM, *OPTICAL properties, *WAVELENGTH measurement, *PARTICLE dynamics, *HARMONIC generation

Extensive TDDFT Benchmark Study of the Resonance Raman Spectra of Lumiflavin.

Autoři: Andrikopoulos, Prokopis C. Halimeh, Heba

Zdroj: Journal of Computational Chemistry. 10/5/2025, Vol. 46 Issue 26, p1-20. 20p.

Témata: *TIME-dependent density functional theory, *RESONANCE Raman effect, *SPECTRUM analysis, *SPECTROMETRY, *FLAVOPROTEINS, *EXCITED states, *DENSITY functionals

Effect of electron cooling on the femtosecond laser induced electron-lattice dynamics in quartz: A RT-TDDFT calculation.

Autoři: Wang, Nan Zhao, Qiuling Wang, Xia a další

Zdroj: AIP Advances. Oct2025, Vol. 15 Issue 10, p1-6. 6p.

Témata: *QUARTZ, *TIME-dependent density functional theory, *ELECTRON relaxation time, *FEMTOSECOND lasers, *OPTICAL properties, *PHOTOEXCITATION, *LATTICE dynamics

Excitonic effects on the optical spectra and the electron energy loss spectra of Mg2C using linear response theory.

Autoři: Jangir, Shruti Joshi, Nikhil Joshi, K. B.

Zdroj: Journal of Applied Physics; 7/28/2025, Vol. 138 Issue 4, p1-14, 14p

Témata: OPTICAL spectra, ELECTRON energy loss spectroscopy, TIME-dependent density functional theory, ELECTRON transitions, CRYSTALS, PERTURBATION theory

Vibrations and the passage through a diabolic point in the anthracene dimer.

Autoři: Lemmens, Alexander K. Dias, Nureshan Tuckman, Harrison G. a další

Zdroj: Journal of Chemical Physics; 7/14/2025, Vol. 163 Issue 2, p1-9, 9p

Témata: VIBRONIC coupling, ANTHRACENE, FEMTOSECOND lasers, VIBRATION (Mechanics), TIME-dependent density functional theory, MOLECULAR clusters