Charge transfer in time-dependent density functional theory
نویسندگان
چکیده
منابع مشابه
Charge transfer in time-dependent density functional theory.
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 efficiency. However, although exact in principle, in practise approximations ...
متن کاملFundamentals of Time-Resolved Charge-Transfer in Time-Dependent Density Functional Theory
J. I. Fuks, P. Elliott, A. Rubio, 3 and N. T. Maitra Nano-Bio Spectroscopy group, Dpto. Fı́sica de Materiales, Universidad del Paı́s Vasco, Centro de Fı́sica de Materiales CSIC-UPV/EHU-MPC and DIPC, Av. Tolosa 72, E-20018 San Sebastián, Spain Department of Physics and Astronomy, Hunter College and the City University of New York, 695 Park Avenue, New York, New York 10065, USA Fritz-Haber-Institut ...
متن کاملDiscontinuities of the exchange-correlation kernel and charge-transfer excitations in time-dependent density-functional theory
We identify the key property that the exchange-correlation (XC) kernel of time-dependent density-functional theory must have in order to describe long-range charge-transfer excitations. We show that the discontinuity of the XC potential as a function of particle number induces a spaceand frequency-dependent discontinuity of the XC kernel that diverges as r → ∞. In a combined donor-acceptor syst...
متن کاملCharge transfer in time-dependent density-functional theory via spin-symmetry breaking
Johanna I. Fuks,1 Angel Rubio,1,2 and Neepa T. Maitra3 1Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Departamento de Fı́sica de Materiales, Universidad del Paı́s Vasco, CFM CSIC-UPV/EHU-MPC, and DIPC, Avenida Tolosa 72, E-20018 San Sebastián, Spain 2Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4–6, D-14195 Berlin, Germany 3Department of Physics and Astronomy...
متن کاملCharge transfer, double and bond-breaking excitations with time-dependent density matrix functional theory.
Time-dependent density functional theory (TDDFT) in its current adiabatic implementations exhibits three remarkable failures: (a) completely wrong behavior of the excited state surface along a bond-breaking coordinate; (b) lack of doubly excited configurations; (c) much too low charge transfer excitation energies. These TDDFT failure cases are all strikingly exhibited by prototype two-electron ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Physics: Condensed Matter
سال: 2017
ISSN: 0953-8984,1361-648X
DOI: 10.1088/1361-648x/aa836e