self-consistent field

The model is based on the self-consistent field method although often consider to be empirical.

Such equations are usually solved by an iteration procedure, called in this case self-consistent field method.

It opened the avenue to the solution of the self-consistent field equations for small molecules like hydrogen or nitrogen.

Many calculations involve iterative methods that include self-consistent field methods.

This force leads to an easy determination of the self-consistent field, but gives s1/2 and d3/2 phase shifts which are not very satisfactory.

Fourteen Years of Self-Consistent Field Calculations: what has been learned?

Ab initio self-consistent field calculations for various open-shell S 2p excited states are used to assist spectral assignments.

He derived the Hartree equations for the distribution of electrons in an atom and proposed the self-consistent field method for their solution.

An exact solution to the self-consistent field screening problem is presented in terms of Bloch-state matrix elements of the bare perturbation.

Hartree-Fock (self-consistent field method)

Polarization potentials, the self-consistent fields that describe the primary consequences of the strong atom–atom interaction in the helium liquids, are developed for liquid 4He and 3He.

CSFs rather than just Slater determinants can also be used as a basis in Multi-configurational self-consistent field computations.

They can be quantitatively calculated using the Hartree-Fock or self-consistent field (SCF) methods.

Especially in the older literature, the Hartree-Fock method is also called the self-consistent field method (SCF).

Scheutjens-Fleer theory is a lattice-based self-consistent field theory that is the basis for many computational analyses of polymer adsorption.

Within the one-loop, Hartree self-consistent field approximation, we study the effects of mode–mode coupling on the surface layer susceptibility in films of varying thicknesses.

Instead, an equation known now as the Vlasov equation was suggested for the correct description to take into account the long range collective forces through a self-consistent field.

Results of a complete active space self-consistent field treatment of the two lowest states of each symmetry 2A1, 2B1, and 2B2 of Li2H are reported.

Our group has been exploring the possibility of stabilizing non-centrosymmetric (NCS) phases in polymeric systems, from a theoretical approach, employing self-consistent field theory.

Self-consistency required that the final field, computed from the solutions was self-consistent with the initial field and he called his method the self-consistent field method.

Multi-configurational self-consistent field (MCSCF) (quadratic convergence and state averaging)

A double self-consistent field (DSCF) algorithm was initially proposed in 1997 for Monte Carlo simulations.

Multi-configurational self-consistent field (MCSCF)

In this talk, I will review the use self-consistent field theory for determining the phase behaviour of monodisperse melts, and its extension to polydispersity using a perturbation technique.

The multi-configurational self-consistent field (MCSCF) method takes account of this static correlation but not dynamical correlation.