Relativistic self‐consistent‐field methods for molecules. I. Dirac–Fock multiconfiguration self‐consistent‐field theory for molecules and a single‐determinant Dirac–Fock self‐consistent‐field method for closed‐shell linear molecules

1980 ◽  
Vol 73 (3) ◽  
pp. 1320-1328 ◽  
Author(s):  
O. Matsuoka ◽  
N. Suzuki ◽  
T. Aoyama ◽  
G. Malli
Keyword(s):  
Field Theory ◽  
Closed Shell ◽  
Field Method ◽  
Field Methods ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Linear Molecules ◽  
Self Consistent Field Theory

PARQUET EQUATIONS FOR NUMERICAL SELF-CONSISTENT-FIELD THEORY

1991 ◽  
Vol 05 (01n02) ◽  
pp. 253-270 ◽  
Author(s):  
N.E. Bickers
Keyword(s):  
Field Theory ◽  
Field Theories ◽  
Electron Systems ◽  
Computational Power ◽  
Field Methods ◽  
Consistent Field ◽  
Self Consistent ◽  
Interacting Electrons ◽  
Self Consistent Field ◽  
Self Consistent Field Theory

In recent years increases in computational power have provided new motivation for the study of self-consistent-field theories for interacting electrons. In this set of notes, the so-called parquet equations for electron systems are derived pedagogically. The principal advantages of the parquet approach are outlined, and its relationship to simpler self-consistent-field methods, including the Baym-Kadanoff technique, is discussed in detail.

scholarly journals RuSseL: A Self-Consistent Field Theory Code for Inhomogeneous Polymer Interphases

Computation ◽  
2021 ◽  
Vol 9 (5) ◽  
pp. 57
Author(s):  
Constantinos J. Revelas ◽  
Aristotelis P. Sgouros ◽  
Apostolos T. Lakkas ◽  
Doros N. Theodorou
Keyword(s):  
Field Theory ◽  
Polymer Melt ◽  
Polymer Chains ◽  
Solid Polymer ◽  
One Dimensional ◽  
Consistent Field ◽  
Adsorbed Polymer ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Self Consistent Field Theory

In this article, we publish the one-dimensional version of our in-house code, RuSseL, which has been developed to address polymeric interfaces through Self-Consistent Field calculations. RuSseL can be used for a wide variety of systems in planar and spherical geometries, such as free films, cavities, adsorbed polymer films, polymer-grafted surfaces, and nanoparticles in melt and vacuum phases. The code includes a wide variety of functional potentials for the description of solid–polymer interactions, allowing the user to tune the density profiles and the degree of wetting by the polymer melt. Based on the solution of the Edwards diffusion equation, the equilibrium structural properties and thermodynamics of polymer melts in contact with solid or gas surfaces can be described. We have extended the formulation of Schmid to investigate systems comprising polymer chains, which are chemically grafted on the solid surfaces. We present important details concerning the iterative scheme required to equilibrate the self-consistent field and provide a thorough description of the code. This article will serve as a technical reference for our works addressing one-dimensional polymer interphases with Self-Consistent Field theory. It has been prepared as a guide to anyone who wishes to reproduce our calculations. To this end, we discuss the current possibilities of the code, its performance, and some thoughts for future extensions.

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