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pro vyhledávání: '"tddft"'
We present an application of our new theoretical formulation of quantum dynamics, moment propagation theory (MPT) (Boyer et al., J. Chem. Phys. 160, 064113 (2024)), for employing machine-learning techniques to simulate the quantum dynamics of electro
Externí odkaz:
http://arxiv.org/abs/2412.05260
Autor:
Schirmer, Jochen
Time-dependent density-functional theory (TDDFT) is deemed to be a formally rigorous way of dealing with the time-evolution of a many-electron system at the level of electron densities rather than the underlying wavefunctions, which in turn provides
Externí odkaz:
http://arxiv.org/abs/2411.16607
Autor:
Kolesov, Grigory
In the laser processing of glass, a ~50-1000 $\mu$m-thick layer of glass is heated to a high temperature by the laser beam. Due to the shallow depth of this hot layer, the infrared emission and absorption spectra may deviate from the black-body spect
Externí odkaz:
http://arxiv.org/abs/2412.10561
Autor:
Dar, Davood B., Maitra, Neepa T.
A striking example of the need to accurately capture states of double-excitation character in molecules is seen in predicting photo-induced dynamics in small polyenes. Due to the coupling of electronic and nuclear motions,the dark 2$^1$Ag state, know
Externí odkaz:
http://arxiv.org/abs/2410.22286
Autor:
Jakowski, Jacek, Lu, Wenchang, Briggs, Emil, Lingerfelt, David, Sumpter, Bobby G., Ganesh, Panchapakesan, Bernholc, Jerzy
We present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external perturbations. Our me
Externí odkaz:
http://arxiv.org/abs/2410.09189
Autor:
Armond, Stephanie N., Hamer, Kyle A., Bhardwaj, Ravi, Mauger, Francois, Lopata, Kenneth, Schafer, Kenneth J., Gaarde, Mette B.
We compare the high-harmonic-generation (HHG) yield driven by a mid-infrared laser in three organic ring-shaped molecules, calculated using time-dependent density-functional theory (TDDFT). We average the yield over the relative orientation of the mo
Externí odkaz:
http://arxiv.org/abs/2409.11487
In the present work, we study the structural, electronic and optical properties of Sodium Based Cubic Fluoro-perovskites: NaBF$_3$ (B= Ca, Mg or Zn) using DFT and TDDFT methods. We performed the density functional theory DFT calculations under the mB
Externí odkaz:
http://arxiv.org/abs/2408.09161
We present time-dependent density functional theory (TDDFT) calculations of fluorescence emission energies for 284 distinct graphene quantum dots (GQDs) of varying shapes (square, hexagonal, and amorphous) and sizes ($\sim$1-2 nm). These GQDs are dop
Externí odkaz:
http://arxiv.org/abs/2408.05594
Autor:
Bonafé, Franco P., Albar, Esra Ilke, Ohlmann, Sebastian T., Kosheleva, Valeriia P., Bustamante, Carlos M., Troisi, Francesco, Rubio, Angel, Appel, Heiko
We report the first ab initio, non-relativistic QED method that couples light and matter self-consistently beyond the electric dipole approximation and without multipolar truncations. This method is based on an extension of the Maxwell-Pauli-Kohn-Sha
Externí odkaz:
http://arxiv.org/abs/2409.08959
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