Search results for "Hartree–Fock"

Ab initio Hartree-Fock calculations of LaMnO3 (110) surfaces

2003

We present the results of ab initio Hartree-Fock calculations of the LaMnO3 (110) surface. Using seven-plane slabs, periodic in 2D and containing three formula units, we compare the properties of a stoichiometric surface with oxygen vacancies, and non-stoichiometric, defect-free surfaces, analyze the dispersion of the effective charges near the surface, and calculate the surface energy before and after relaxation, for both ferromagnetric and antiferromagnetic spin orderings in a slab. q 2003 Elsevier Ltd. All rights reserved.

Analytic gradients for Mukherjee’s multireference coupled-cluster method using two-configurational self-consistent-field orbitals

2010

Analytic gradients for the state-specific multireference coupled-cluster method suggested by Mahapatra et al. [Mol. Phys. 94, 157 (1998)] (Mk-MRCC) are reported within the singles and doubles approximation using two-configurational self-consistent field (TCSCF) orbitals. The present implementation extends our previous work on Mk-MRCC gradients [E. Prochnow et al., J. Chem. Phys. 131, 064109 (2009)] which is based on restricted Hartree-Fock orbitals and consequently the main focus of the present paper is on the treatment of orbital relaxation at the TCSCF level using coupled-perturbed TCSCF theory. Geometry optimizations on m-arynes and nitrenes are presented to illustrate the influence of t…

Relativistic density-dependent Hartree approach for finite nuclei.

1992

We develop a relativistic density-dependent Hartree approach for finite nuclei, where the coupling constants of the relativistic Hartree Lagrangian are made density dependent and are obtained from the relativistic Brueckner-Hartree-Fock results of nuclear matter. The calculated results on binding energies and root mean square radii of {sup 16}O and {sup 40}Ca agree very well with experiment. The charge densities from electron scattering are also calculated and their dependence on the nucleon-nucleon interaction is discussed in relation with nuclear matter properties.

Crystal excitation: survey of many-electron Hartree-Fock calculations of self-trapped excitons in insulating crystals

1992

To model successfully the diversity of electronic structure exhibited by excitons in alkali halides and in oxide materials, it is necessary to use a variety or combination of theoretical methods. In this review we restrict our discussion to the results of embedded quantum cluster calculations. By considering the results of such studies, it is possible to recognize the general similarities and differences in detail between the various exciton models in these materials.

Effective pseudopotential for energy density functionals with higher-order derivatives

2011

We derive a zero-range pseudopotential that includes all possible terms up to sixth order in derivatives. Within the Hartree-Fock approximation, it gives the average energy that corresponds to a quasi-local nuclear Energy Density Functional (EDF) built of derivatives of the one-body density matrix up to sixth order. The direct reference of the EDF to the pseudopotential acts as a constraint that divides the number of independent coupling constants of the EDF by two. This allows, e.g., for expressing the isovector part of the functional in terms of the isoscalar part, or vice versa. We also derive the analogous set of constraints for the coupling constants of the EDF that is restricted by sp…

Multi-level coupled cluster theory

2014

We present a general formalism where different levels of coupled cluster theory can be applied to different parts of the molecular system. The system is partitioned into subsystems by Cholesky decomposition of the one-electron Hartree-Fock density matrix. In this way the system can be divided across chemical bonds without discontinuities arising. The coupled cluster wave function is defined in terms of cluster operators for each part and these are determined from a set of coupled equations. The total wave function fulfills the Pauli-principle across all borders and levels of electron correlation. We develop the associated response theory for this multi-level coupled cluster theory and prese…

Many-particle Green's functions

2013

Large-scale ab initio modelling of defects in perovskites: Fe impurity in SrTiO3

2002

Abstract Using the unrestricted Hartree–Fock method and supercells containing up to 160 atoms, we calculated the energy level positions in the gap and atomic geometry for the Fe4+ impurity substituting for a host Ti atom in SrTiO3. In agreement with experiment, the high-spin (S=2) state is much lower in energy than the zero-spin state. The energy level positions strongly depend on the asymmetric displacement mode of the six nearest O ions which is a combination of the Jahn–Teller and breathing modes. A considerable covalent bonding between the Fe ion and the four nearest O ions takes place.

Evolution of a Quantum System: Lifetime of a Determinant

1976

A measure of the ''dependency'' of a many-particle system is defined and its time dependence is evaluated for systems initially described by a single Slater determinant. An uncertainty product between the energy spread of the initial determinant and the lifetime of a system's independence is established. Numerical estimates of some lifetimes are given. They are not so long as to be reassuring for nuclear time-dependent Hartree--Fock calculations. Each separate case ought to be checked. 1 table.

Improved Skyrme forces for Hartree-Fock seniority calculations

1992

Abstract The relationship between Skyrme parameters and physical quantities in nuclear matter is discussed in detail and bounds for some parameters are derived. Improved density-dependent two-body Skyrme forces are obtained by a least-squares fit of all the parameters simultaneously to a large set of data, including nuclear matter, mass formula and Landau parameters, and data of finite nuclei. Special attention is paid to the pairing properties of the interaction. These forces are used to perform self-consistent calculations in spherical closed-shell nuclei and Ca open-shell isotopes, within the Hartree-Fock seniority method. Good agreement with experimental data is obtained.