منابع مشابه
Calculating excited state properties using Kohn-Sham density functional theory.
The accuracy of excited states calculated with Kohn-Sham density functional theory using the maximum overlap method has been assessed for the calculation of adiabatic excitation energies, excited state structures, and excited state harmonic and anharmonic vibrational frequencies for open-shell singlet excited states. The computed Kohn-Sham adiabatic excitation energies are improved significantl...
متن کاملQuantal density functional theory of excited states.
We explain by quantal density functional theory the physics of mapping from any bound nondegenerate excited state of Schrödinger theory to an S system of noninteracting fermions with equivalent density and energy. The S system may be in a ground or excited state. In either case, the highest occupied eigenvalue is the negative of the ionization potential. We demonstrate this physics with example...
متن کاملUniqueness of the density-to-potential mapping in excited-state density-functional theory
References: Fig.1: Two potentials (middle panel) giving the same excited-state density (upper panel) along with their corresponding ground-state densities (lower panel) for an excited-state of the three electron 1D infinitely deep well model system. The question of whether there exists a mapping from an excited-state density to a potential is central to performing density-functional calculation...
متن کاملExcited state polarizabilities of conjugated molecules calculated using time dependent density functional theory
In this paper, time-dependent density functional theory ~TDDFT! calculations of excited state polarizabilities of conjugated molecules are presented. The increase in polarizability upon excitation was obtained by evaluating the dependence of the excitation energy on an applied static electric field. The excitation energy was found to vary quadratically with the field strength. The excess polari...
متن کاملModified regional self-interaction corrected time-dependent density functional theory for core excited-state calculations
A modified regional self-interaction correction (mRSIC) method is proposed for obtaining accurate core-excitation energies in time-dependent density functional theory (TDDFT) calculations. The mRSIC method is an improvement of the RSIC method (Tsuneda et al. J Comput Chem 2003, 24, 1592). It takes into account the energy contributions from 2s and higher atomic orbitals that the RSIC method negl...
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ژورنال
عنوان ژورنال: Journal of Physics: Conference Series
سال: 2012
ISSN: 1742-6588,1742-6596
DOI: 10.1088/1742-6596/388/1/012011