scholarly journals A self-consistent field formulation of excited state mean field theory

2020 ◽  
Vol 153 (16) ◽  
pp. 164108
Author(s):  
Tarini S. Hardikar ◽  
Eric Neuscamman
Keyword(s):  
Field Theory ◽  
Excited State ◽  
Mean Field Theory ◽  
Mean Field ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

scholarly journals Remarks on the mean-field theory based on the SO(2N + 1) Lie algebra of the fermion operators

2019 ◽  
Vol 16 (12) ◽  
pp. 1950184
Author(s):  
Seiya Nishiyama ◽  
João da Providência
Keyword(s):  
Field Theory ◽  
Density Matrix ◽  
Lie Algebra ◽  
Mean Field Theory ◽  
Mean Field ◽  
Algebraic Theory ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
The Mean

Toward a unified algebraic theory for mean-field Hamiltonian describing paired- and unpaired-mode effects, in this paper, we propose a generalized Hartree–Bogoliubov mean-field Hamiltonian in terms of fermion pair and creation-annihilation operators of the [Formula: see text] Lie algebra. We diagonalize the generalized Hartree–Bogoliubov mean-field Hamiltonian and throughout its diagonalization we can first obtain the unpaired mode amplitudes which are given by the self-consistent field parameters appeared in the Hartree–Bogoliubov theory together with the additional self-consistent field parameter in the generalized Hartree–Bogoliubov mean-field Hamiltonian and by the parameter specifying the property of the [Formula: see text] group. Consequently, it turns out that the magnitudes of these amplitudes are governed by such parameters. Thus, it becomes possible to make clear a new aspect of such results. We construct the Killing potential in the coset space [Formula: see text] on the Kähler symmetric space which is equivalent to the generalized density matrix. We show another approach to the fermion mean-field Hamiltonian based on such a generalized density matrix. We derive an [Formula: see text] generalized Hartree–Bogoliubov mean-field Hamiltonian operator and a modified Hartree–Bogoliubov eigenvalue equation. We discuss on the mean-field theory related to the algebraic mean-field theory based on the generalized density matrix and the coadjoint orbit leading to the nondegenerate symplectic form.

Single chain in mean field simulation of flexible and semiflexible polymers: comparison with discrete chain self-consistent field theory

Soft Matter ◽  
2020 ◽  
Vol 16 (22) ◽  
pp. 5233-5249
Author(s):  
So Jung Park ◽  
Jaeup U. Kim
Keyword(s):  
Field Theory ◽  
Energy Analysis ◽  
Mean Field ◽  
Single Chain ◽  
Field Simulation ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Self Consistent Field Theory ◽  
Free Energy Analysis

Through quantitative free energy analysis, we demonstrate that discrete chain self-consistent field theory (DCSCFT) can serve as an intermediate tool positioned between single chain in mean field simulation and SCFT.

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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