Calculations on molecular systems with the Hartree-Fock-Bogoliubov self-consistent-field method

1970 ◽  
Vol 18 (6) ◽  
pp. 857-859 ◽  
Author(s):  
B. Lukman ◽  
J. Koller ◽  
B. Borštnik ◽  
A. Ažman
Keyword(s):  
Field Method ◽  
Molecular Systems ◽  
Hartree Fock ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Quantum mechanical computations on very large molecular systems: The local self-consistent field method

1994 ◽  
Vol 15 (3) ◽  
pp. 269-282 ◽  
Author(s):  
Vincent Théry ◽  
Daniel Rinaldi ◽  
Jean-Louis Rivail ◽  
Bernard Maigret ◽  
György G. Ferenczy
Keyword(s):  
Field Method ◽  
Quantum Mechanical ◽  
Molecular Systems ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Quantum Mechanical Computations

The trust-region self-consistent field method: Towards a black-box optimization in Hartree–Fock and Kohn–Sham theories

2004 ◽  
Vol 121 (1) ◽  
pp. 16 ◽  
Author(s):  
Lea Thøgersen ◽  
Jeppe Olsen ◽  
Danny Yeager ◽  
Poul Jørgensen ◽  
Paweł Sałek ◽  
...  
Keyword(s):  
Trust Region ◽  
Field Method ◽  
Black Box ◽  
Hartree Fock ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

scholarly journals Ion model of a hot dense plasma

1997 ◽  
Vol 15 (4) ◽  
pp. 627-634 ◽  
Author(s):  
N.Y. Orlov
Keyword(s):  
Experimental Data ◽  
Theoretical Model ◽  
Dense Plasma ◽  
Field Method ◽  
The Self ◽  
Hartree Fock ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Radiative Opacity

Results are presented for a theoretical model, known as the ion model (IM), recently elaborated to calculate the radiative opacity of a hot dense plasma. The model is based on the self-consistent field method for subsystems obeying Gibbs statistics. The results are compared with calculations that use the Hartree-Fock-Slater model and with experimental data. A theory is proposed to explain the extraordinary spectral line-shift phenomenon associated with such plasmas.

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.

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