TITLE

# Correlation energies obtained from symmetry-adapted versus symmetry-broken Hartree-Fock

AUTHOR(S)
Reinhardt, P.; Malrieu, J.-P.
PUB. DATE
January 1999
SOURCE
Journal of Chemical Physics;1/8/1999, Vol. 110 Issue 2, p755
SOURCE TYPE
DOC. TYPE
Article
ABSTRACT
Determines correlation energies obtained from symmetry-adapted versus symmetry-broken Hartree-Fock solutions in a model delocalized one-dimensional system. Finite gap at the Fermi level exhibited by the symmetry-broken solutions; Extrapolation of the gap for symmetry-adapted solutions.
ACCESSION #
4262172

## Related Articles

• Gaussian basis sets for low-lying excited states of neutral atoms with 2 = Z = 36. Barreto, M. T.; Neto, A. Canal; Jorge, F. E. // Canadian Journal of Chemistry;Aug2004, Vol. 82 Issue 8, p1237

The improved generator coordinate Hartreeï¿½Fock method is used to generate Gaussian basis sets for low-lying excited states of neutral atoms from He (Z = 2) to Kr (Z = 36). Then, excitation energies and orbital energies of the outermost orbitals of each symmetry are calculated and compared...

• Instability of standing wave for the Klein-Gordon-Hartree equation. Li, Xiao; Zhang, Jian; Wu, Yong // Acta Mathematica Sinica;May2014, Vol. 30 Issue 5, p861

The instability property of the standing wave u( t, x) = e Ï†( x) for the Klein-Gordon-Hartree equation is investigated. For the case N â‰¥ 3 and $$\omega ^2 < \tfrac{2} {{N + 4 - \gamma }}$$, it is shown that the standing wave e Ï†( X) is strongly unstable by blow-up in finite time.

• All-electron calculation of nonadiabatic couplings from time-dependent density functional theory: Probing with the Hartreeâ€“Fock exact exchange. Chunping Hu; Sugino, Osamu; Tateyama, Yoshitaka // Journal of Chemical Physics;9/21/2009, Vol. 131 Issue 11, p114101

We present the all-electron scheme of calculating nonadiabatic couplings (NACs) from time-dependent density functional theory (TDDFT) using atomic orbital basis. The formal expression for calculating NAC from linear response TDDFT [Hu et al., J. Chem. Phys. 127, 064103 (2007)] can be...

• Molecular (hyper)polarizabilities computed by pseudospectral methods. Cao, Yixiang; Friesner, Richard A. // Journal of Chemical Physics;3/8/2005, Vol. 122 Issue 10, p104102

We have developed algorithms based on pseudospectral (PS) ab initio electronic structure methods for solving the first- and second-order Hartreeâ€“Fock/Kohnâ€“Sham equations and evaluating molecular polarizabilities and first- and second-order hyperpolarizabilities in the...

• Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde. Hammer, Thorsten; Coutinho-Neto, Mauricio D.; Viel, Alexandra; Manthe, Uwe // Journal of Chemical Physics;12/14/2009, Vol. 131 Issue 22, p224109

Full-dimensional multiconfigurational time-dependent Hartree calculations on the tunneling splitting of the vibrational ground state and the low lying excited states of malonaldehyde are presented. Methodological developments utilizing the symmetry of double well systems for the efficient...

• Optimized effective potentials yielding Hartreeâ€“Fock energies and densities. Staroverov, Viktor N.; Scuseria, Gustavo E.; Davidson, Ernest R. // Journal of Chemical Physics;4/14/2006, Vol. 124 Issue 14, p141103

It is commonly believed that the exchange-only optimized effective potential (OEP) method must yield total energies that are above corresponding ground-state Hartreeâ€“Fock (HF) energies except for one- and two-electron systems. We present a simple procedure for constructing local...

• The Fock Term in the Charge Ordered Phase of the t - W Model. Bak, M. // Acta Physica Polonica, A.;May/Jun2012, Vol. 121 Issue 5/6, p1085

The paper shows the importance of retaining Hartree and Fock terms, appearing after mean-field decoupling, in the treatment of charge ordered phase of the t-W model, with implications to extended Hubbard model.

• Theoretical study of a screened Hartree-Fock exchange potential using position-dependent atomic dielectric constants. Tomomi Shimazaki; Takahito Nakajima // Journal of Chemical Physics;2015, Vol. 142 Issue 7, p1

Dielectric-dependent screened Hartree-Fock (HF) exchange potential and Slater-formula have been reported, where the ratio of the HF exchange term mixed into potentials is inversely proportional to the dielectric constant of the target semiconductor. This study introduces a position-dependent...

• Linear responses in time-dependent Hartree-Fock-Bogoliubov method with Gogny interaction. Hashimoto, Yukio // European Physical Journal A -- Hadrons & Nuclei;May2012, Vol. 48 Issue 5, p1

A numerical method to integrate the time-dependent Hartree-Fock-Bogoliubov (TDHFB) equations with Gogny interaction is proposed. The feasibility of the TDHFB code is illustrated by the conservation of the energy, particle numbers, and center of mass in the small amplitude vibrations of O . The...

Share