Using projection operators with maximum overlap methods to simplify challenging self‐consistent field optimization

2021 ◽  
Author(s):  
Hector H. Corzo ◽  
Ali Abou Taka ◽  
Aurora Pribram‐Jones ◽  
Hrant P. Hratchian
Keyword(s):  
Projection Operators ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Solution of self-consistent field equations by the recursion method

1993 ◽  
Vol 3 (8) ◽  
pp. 1861-1872 ◽  
Author(s):  
J. P. Julien ◽  
D. Mayou
Keyword(s):  
Field Equations ◽  
Recursion Method ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Self-Consistent Field Calculations of X-Ray Emission Spectra of Surface Adsorbates and Polymers

1997 ◽  
Vol 7 (C2) ◽  
pp. C2-515-C2-516
Author(s):  
H. Agren ◽  
L. G.M. Pettersson ◽  
V. Carravetta ◽  
Y. Luo ◽  
L. Yang ◽  
...  
Keyword(s):  
Emission Spectra ◽  
X Ray ◽  
Consistent Field ◽  
Self Consistent ◽  
Surface Adsorbates ◽  
Self Consistent Field

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.

The Prediction of Microemulsion Properties: Molecular Theory and the Lattice Fluid Self-Consistent Field Theory

2008 ◽  
Vol 45 (1) ◽  
pp. 21-24
Author(s):  
S. Blagojević ◽  
N. Potkonjak ◽  
M. Ilić ◽  
B. Kolarić
Keyword(s):  
Field Theory ◽  
Molecular Theory ◽  
Lattice Fluid ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Self Consistent Field Theory

Heats of reaction from self-consistent-field energies of closed-shell molecules

1969 ◽  
Vol 91 (9) ◽  
pp. 2189-2198 ◽  
Author(s):  
Lawrence C. Snyder ◽  
Harold Basch
Keyword(s):  
Closed Shell ◽  
Consistent Field ◽  
Self Consistent ◽  
Heats Of Reaction ◽  
Self Consistent Field

OPTICAL TRANSITIONS IN A PARABOLIC GaAs/Ga1-xAlxAs SUPERLATTICES

2001 ◽  
Vol 08 (03n04) ◽  
pp. 321-325
Author(s):  
ŞAKIR ERKOÇ ◽  
HATICE KÖKTEN
Keyword(s):  
Transition Matrix ◽  
Optical Transition ◽  
Matrix Elements ◽  
Electron States ◽  
Parabolic Potential ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Transition Matrix Elements ◽  
Scf Calculations

We have performed self-consistent field (SCF) calculations of the electronic structure of GaAs/Ga 1-x Al x As superlattices with parabolic potential profile within the effective mass theory. We have calculated the optical transition matrix elements involving transitions from the hole states to the electron states, and we have also computed the oscillator strength matrix elements for the transitions among the electron states.

Relativistic self-consistent field program for atoms and ions

1984 ◽  
Vol 35 ◽  
pp. C-70 ◽  
Author(s):  
D.A. Liberman ◽  
D.T. Cromer ◽  
J.T. Waber
Keyword(s):  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field
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