Application of time-dependent density-functional theory to the dielectric function of various nonmetallic crystals [PDF]
, 2000 F. Kootstra +2 more
openalex +1 more source
Exact subsystem time-dependent density-functional theory.
Journal of Chemical Physics, 2019 In this communication, we show that coupled subsystem time-dependent density functional theory (subsystem TDDFT) [J. Neugebauer, J. Chem. Phys. 126, 134116 (2007)] in combination with projection-based embedding (PbE) is an exact subsystem theory in the ...
Johannes Tölle +2 more
semanticscholar +1 more source
Ecotoxicology and Environmental Safety, 2023 Modern insecticide substitutes using acetylcholine receptors (nAChR) as biochemical targets, such as neonicotinoid insecticides (NNIs), have been extensively researched.
Yuanyuan Zhao +5 more
doaj
Theoretical Studies on Two-Photon Fluorescent Hg2+ Probes Based on the Coumarin-Rhodamine System
Sensors, 2017 The development of fluorescent sensors for Hg2+ has attracted much attention due to the well-known adverse effects of mercury on biological health.
Yujin Zhang, Jiancai Leng
doaj +1 more source
Efficient real-space approach to time-dependent density functional theory for the dielectric response of nonmetallic crystals [PDF]
, 2000 F. Kootstra +2 more
openalex +1 more source
Excitation energies of dissociating H2: A problematic case for the adiabatic approximation of time-dependent density functional theory [PDF]
, 2000 O. V. Gritsenko +3 more
openalex +1 more source
Electron dynamics with real-time time-dependent density functional theory
, 2016 Real-time time-dependent functional theory (RT-TDDFT) directly propagates the electron density in the time domain by integrating the time-dependent Kohn–Sham equations.
Makenzie R Provorse, C. Isborn
semanticscholar +1 more source
Investigating interaction-induced chaos using time-dependent density functional theory
, 2007 Systems whose underlying classical dynamics are chaotic exhibit signatures of the chaos in their quantum mechanics. We investigate the possibility of using time-dependent density functional theory (TDDFT) to study the case when chaos is induced by ...
Adam Wasserman +8 more
core +1 more source
Linear-response calculation in the time-dependent density functional theory
, 2012 Linear response calculations based on the time-dependent density-functional theory are presented. Especially, we report results of the finite amplitude method which we have recently proposed as an alternative and feasible approach to the (quasiparticle ...
Avogadro, Paolo +5 more
core +1 more source
Electron Dynamics in Open Quantum Systems: The Driven Liouville-von Neumann Methodology within Time-Dependent Density Functional Theory. [PDF]
J Chem Theory Comput, 2023 Oz A, Nitzan A, Hod O, Peralta JE.
europepmc +1 more source