Orbital optimization in nonorthogonal multiconfigurational self-consistent field applied to the study of conical intersections and avoided crossings

2021 ◽  
Vol 154 (24) ◽  
pp. 244101
Author(s):  
Andrew D. Mahler ◽  
Lee M. Thompson
Keyword(s):  
Conical Intersections ◽  
Orbital Optimization ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Avoided Crossings

scholarly journals The Theory and Computational Implementation of Quadratically Convergent Hartree-Fock Orbital Optimization Methods and Their Relationship to the Time-dependent Hartree-Fock and RPA Methods

1982 ◽  
Vol 35 (5) ◽  
pp. 639 ◽  
Author(s):  
George B Bacskay
Keyword(s):  
Optimization Methods ◽  
Second Quantization ◽  
Hartree Fock ◽  
Orbital Optimization ◽  
Consistent Field ◽  
Computational Implementation ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Newton Raphson ◽  
Raphson Method

The theory of quadratically convergent Hartree-Fock or self-consistent field (QC-SCF) orbital optimization is presented using the language of second quantization. Two methods that are appropriate for the computational implementation of QC-SCF are described: the Newton-Raphson method and an approximate super configuration interaction (CI) approach, both of which can be implemented such that no four-index transformation is necessary.

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.

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.

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