𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Density functional theory for excited states and special symmetries

✍ Scribed by Andreas K. Theophilou

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
152 KB
Volume
61
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

For Hamiltonians which are invariant under a group of transformations, one can restrict the search for the energy eigenstates in spaces whose functions transform according to the irreducible representations of the group. However, the construction of a Slater determinant to represent the equivalent noninteracting system of DFT, with the proper transformation properties, is not trivial. Further such a determinant does not always w Ž .x exist. The use of the subspace theory J. Phys. C 12, 5419 1979 developed initially to deal with the density functional theory for excited states overcomes this difficulty and an equivalent system of one-particle Kohn and Sham equations is derived with nonintegral occupation numbers in the expression of the density. In this article, we derive the explicit form of the subspace density for systems with spherical symmetry. The density does not depend on the Clebsch᎐Gordan coefficients, but only on the radial part of the orbitals entering the determinant of the noninteracting state with largest 1.

📜 SIMILAR VOLUMES

Excited states in density functional the
Excited states in density functional theory
✍ Á. Nagy 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 305 KB 👁 1 views

Density functional theory for a single excited state is presented using Kato's theorem and the concept of adiabatic connection. The degenerate case is also detailed. The optimized potential method is generalized. The generalized Krieger, Li, and Ž . Iafrate KLI approximation is derived.

Exchange—correlation potential and excit
Exchange—correlation potential and excited-state density functional theory
✍ Pratim K. Chattaraj; Swapan K. Ghosh; Shubin Liu; Robert G. Parr 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 545 KB

The exchange-correlation potential associated with excited-state density functional theory is studied numerically using accurate electron densities for ground and excited states of He, Be, Ne, Mg, and Ar. The long-range and short-range behaviors of this potential are discussed. First-excitation ener

Rigorous formulation of a Kohn and Sham
Rigorous formulation of a Kohn and Sham theory for states with special symmetries
✍ Andreas K. Theophilou 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 148 KB 👁 1 views

By defining functionals over all states in the Hilbert space, we derive the Ž . Kohn and Sham KS equations for the ground state. Density functionals are defined as an intermediate step and they are restricted to single state representable densities. We do not make any use of the one-to-one correspon

Excited states of OsO4: A comprehensive
Excited states of OsO4: A comprehensive time-dependent relativistic density functional theory study
✍ Yong Zhang; Wenhua Xu; Qiming Sun; Wenli Zou; Wenjian Liu 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 234 KB

## Abstract A large number of scalar as well as spinor excited states of OsO~4~, in the experimentally accessible energy range of 3–11 eV, have been captured by time‐dependent relativistic density functional linear response theory based on an exact two‐component Hamiltonian resulting from the symme

Application of the dressed time-dependen
Application of the dressed time-dependent density functional theory for the excited states of linear polyenes
✍ Grzegorz Mazur; Radosław Włodarczyk 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 94 KB

## Abstract Dressed Time‐Dependent Density Functional Theory (Maitra et al., J Chem Phys 2004, 120, 5932) is applied to selected linear polyenes. Limits of validity of the approximation are briefly discussed. The implementation strategy is described. Results for the 2^1^__B__~__u__~ and 2^1^__A__~_

Prediction of spectroscopic constants fo
Prediction of spectroscopic constants for diatomic molecules in the ground and excited states using time-dependent density functional theory
✍ Chantal T. Falzon; Delano P. Chong; Feng Wang 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 544 KB

## Abstract Spectroscopic constants of the ground and next seven low‐lying excited states of diatomic molecules CO, N~2~, P~2~, and ScF were computed using the density functional theory SAOP/ATZP model, in conjunction with time‐dependent density functional theory (TD‐DFT) and a recently developed S