Results 41 to 50 of about 24,701,591 (295)
Benchmark of Simplified Time-Dependent Density Functional Theory for UV-Vis Spectral Properties of Porphyrinoids [PDF]
, 2019 We thoroughly benchmark time-dependent density- functional theory for the predictive calculation of UV/Vis spectra of porphyrin derivatives. With the aim to provide an approach that is computationally feasible for large-scale applications such as ...
Stefan, Zahn +2 more
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Size-Dependent Errors in Real-Time Electron Density Propagation [PDF]
, 2023 Real-time (RT) electron density propagation with time-dependent density functional theory (TDDFT) or Hartree-Fock (TDHF) is one of the most popular methods to model the charge transfer in molecules and materials. However, both RT-TDHF and RT-TDDFT within
Karnamohit, Ranka, Christine M., Isborn
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Time-dependent density functional theory for x-ray absorption spectra: Comparing the real-time approach to linear response [PDF]
, 2023 We examine the simulation of x-ray absorption spectra at elemental K-edges using time-dependent density functional theory, in both its conventional linear-response implementation and also its "real-time" formulation.
Bushra, Alam +3 more
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Physical Review Research, 2020 We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to correctly reproduce the dielectric function.
Alexey Tal +3 more
doaj +1 more source
Photo-induced degradation of PFASs: Excited-state mechanisms from real-time time-dependent density functional theory [PDF]
, 2021 Per- and polyfluoroalkyl substances (PFASs) are hazardous, carcinogenic, and bioaccumulative contaminants found in drinking water sources. To mitigate and remove these persistent pollutants, recent experimental efforts have focused on photo-induced ...
Zulfikhar, Ali +4 more
core +2 more sources
Physical Review Research, 2020 In density functional–theoretic studies of photoionized water-based systems, the role of charge localization in proton-transfer dynamics is not well understood.
Vidushi Sharma, Marivi Fernández-Serra
doaj +1 more source
Charge transfer in time-dependent density functional theory [PDF]
Journal of Physics: Condensed Matter, 2017 Abstract Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in their computational modeling, due to its unprecedented balance between accuracy and ...
openaire +3 more sources
, 2007 In this work a practical scheme is developed for the first-principles study of time-dependent quantum transport. The basic idea is to combine the transport master equation with the well-known time-dependent density functional theory.
yan@ust.hk +5 more
core +1 more source
Beilstein Journal of Nanotechnology, 2017 Recent experimental evidence for and the theoretical confirmation of tunable edge plasmons and surface plasmons in graphene nanoribbons have opened up new opportunities to scrutinize the main geometric and conformation factors, which can be used to ...
Cristian Vacacela Gomez +3 more
doaj +1 more source
Fragment-Based Time-Dependent Density Functional Theory
Physical Review Letters, 2013 Using the Runge-Gross theorem that establishes the foundation of Time-dependent Density Functional Theory (TDDFT) we prove that for a given electronic Hamiltonian, choice of initial state, and choice of fragmentation, there is a unique single-particle potential (dubbed time-dependent partition potential) which, when added to each of the pre-selected ...
Mosquera, Martin A. +2 more
openaire +4 more sources