Self‐consistent‐field iterative transfer perturbation method and its application to the interaction between a polymer and a small molecule

1988 ◽  
Vol 89 (2) ◽  
pp. 1147-1152 ◽  
Author(s):  
Yuriko Aoki ◽  
Akira Imamura ◽  
Keiji Morokuma
Keyword(s):  
Perturbation Method ◽  
Small Molecule ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

The density matrix in self-consistent field theory II. Applications in the molecular orbital theory of conjugated systems

1956 ◽  
Vol 237 (1210) ◽  
pp. 355-371 ◽  
Keyword(s):  
Density Matrix ◽  
Perturbation Method ◽  
Chemical Properties ◽  
Iterative Refinement ◽  
Initial Estimate ◽  
Orbital Theory ◽  
Conjugated Systems ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

The methods of a previous paper (McWeeny 1956) are applied in the theory of conjugated systems. The density matrix—which in this case is the array of 'charges’ and 'bond orders'—may be calculated for a general π-electron system, in self-consistent field (s. c. f.) approxima­tion, by iterative refinement of an initial estimate. In choosing an initial estimate it is possible to make use of known Hückel theory solutions for simple hydrocarbons, building up approximations for the more complicated systems by changing parameters (describing, for example, the insertion of hetero-atoms or the inter-connexion of different fragments). This may be done by a density matrix perturbation method which avoids all reference to the wave function itself (§3). In this way, Hückel approximations for rather general systems can be written down with very little calculation (§4), and at the same time, there are interesting chemical applications along the lines of Coulson & Longuet-Higgins (1947 a , b ; 1948 a , b ). Finally, self-consistency can be introduced (§5) and the perturbation method can be carried over into the s. c. f. theory; this permits a rather more realistic discussion of chemical properties and explains the success, in certain cases, of the simple Hückel approach.

scholarly journals Crystal theory of metals: calculation of the elastic constants

1942 ◽  
Vol 180 (983) ◽  
pp. 451-476 ◽  
Keyword(s):  
Potential Energy ◽  
Perturbation Method ◽  
Elastic Constants ◽  
Equations Of Motion ◽  
The Self ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Set Up ◽  
Approximate Equations

The approximate equations of motion for the electrons in a cyclic lattice of a metal are set up with the help of the self-consistent field. The displacements of the ions are then considered as perturbations of the motion of the electrons. The change of the boundary is compensated by a co-ordinate transformation. The change of the potential energy of the lattice due to a homogeneous deformation is calculated by the perturbation method. The calculated values of the elastic constants are found to be in satisfactory agreement with the observed values.

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.

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