A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein–Zernike self-consistent field approach

2015 ◽  
Vol 143 (1) ◽  
pp. 014103 ◽  
Author(s):  
Kentaro Kido ◽  
Kento Kasahara ◽  
Daisuke Yokogawa ◽  
Hirofumi Sato
Keyword(s):  
First Principles ◽  
Three Dimensional ◽  
Integral Equation Theory ◽  
Molecular Orbital Calculations ◽  
Molecular Liquids ◽  
Field Approach ◽  
Consistent Field ◽  
Hybrid Framework ◽  
Self Consistent Field ◽  
Dimensional Integral

A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions

2018 ◽  
Author(s):  
Daniel Lambrecht ◽  
Eric Berquist
Keyword(s):  
First Principles ◽  
Linear Response ◽  
Building Blocks ◽  
Field Method ◽  
Response Property ◽  
Response Properties ◽  
Consistent Field ◽  
Molecular Building Blocks ◽  
Self Consistent ◽  
Self Consistent Field

We present a first principles approach for decomposing molecular linear response properties into orthogonal (additive) plus non-orthogonal/cooperative contributions. This approach enables one to 1) identify the contributions of molecular building blocks like functional groups or monomer units to a given response property and 2) quantify cooperativity between these contributions. In analogy to the self consistent field method for molecular interactions, SCF(MI), we term our approach LR(MI). The theory, implementation and pilot data are described in detail in the manuscript and supporting information.

Self-Consistent-Field Approach to Lattice Dynamics

1970 ◽  
Vol 1 (6) ◽  
pp. 2723-2734 ◽  
Author(s):  
W. C. Kerr ◽  
A. Sjölander
Keyword(s):  
Lattice Dynamics ◽  
Field Approach ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Interface Electronic And Magnetic Structures Of Layered Fe In Contact With MgO

1991 ◽  
Vol 238 ◽  
Author(s):  
Young Keun Kim ◽  
Michael E. McHenry ◽  
Manuel P. Oliveria ◽  
Mark E. Eberhart
Keyword(s):  
First Principles ◽  
State Of The Art ◽  
Magnetic Moments ◽  
Magnetic Structures ◽  
Consistent Field ◽  
Structure Of Metal ◽  
Metal Ceramic ◽  
Layer Technique ◽  
Self Consistent Field ◽  
Ceramic Interfaces

ABSTRACTA model based on the state-of-the-art, first-principles layer Korringa-Kohn-Rostoker (LKKR) method has proven to be very effective in describing the electronic and magnetic structure of metal/ceramic interfaces. We have performed self-consistent field computations incorporating spin polarization both for Fe/MgO superlattice (bulk technique) and for MgO/Fe/MgO sandwich (layer technique) systems. Muffin-tin potentials were employed for both materials in our computations. Iron layer was embedded in MgO, the host material, to have a [110](100)Fe / [100](100)MgO contact configuration. A large enhancement of magnetic moments has been found at the interface.

From vesicles to micelles: microphase separation of amphiphilic dendrimer copolymers in a selective solvent

Soft Matter ◽  
2015 ◽  
Vol 11 (45) ◽  
pp. 8801-8811 ◽  
Author(s):  
Bo Lin ◽  
Lan Liu ◽  
Shijie Zhang ◽  
Junzuo Huang ◽  
Fuan He ◽  
...  
Keyword(s):  
Microphase Separation ◽  
Three Dimensional ◽  
Real Space ◽  
Excluded Volume ◽  
Selective Solvent ◽  
Excluded Volume Effects ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Self Consistent Field Theory

The microphase separation of amphiphilic dendrimer copolymers in a selective solvent with different excluded volume effects (αS) is investigated using three-dimensional real space self-consistent field theory.

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