Self-consistent field/density functional study of conformational properties of polymers at interfaces: Role of intramolecular interactions

2008 ◽  
Vol 129 (10) ◽  
pp. 104901 ◽  
Author(s):  
Paweł Bryk ◽  
Luis G. MacDowell
Keyword(s):  
Density Functional ◽  
Intramolecular Interactions ◽  
Functional Study ◽  
Density Functional Study ◽  
Field Density ◽  
Consistent Field ◽  
Self Consistent ◽  
Conformational Properties ◽  
Self Consistent Field

Complete active space self‐consistent field and density functional study of FNO

1994 ◽  
Vol 100 (1) ◽  
pp. 459-463 ◽  
Author(s):  
Theodore S. Dibble ◽  
Joseph S. Francisco ◽  
Robert J. Deeth ◽  
Michael R. Hand ◽  
Ian H. Williams
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Complete Active Space ◽  
Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Calculating Phase Diagrams of Polymer-Clay Mixtures by Combining Density Functional and Self-Consistent Field Theory

1999 ◽  
Vol 576 ◽  
Author(s):  
Anna C. Balazs ◽  
Chandralekha Singh ◽  
Valeriy V. Ginzburg
Keyword(s):  
Density Functional ◽  
Equilibrium Phase ◽  
Organic Modifiers ◽  
Functional Theory ◽  
Clay Particles ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Self Consistent Field Theory

ABSTRACTWe analyze the thermodynamics of polymer-clay mixtures within the framework of density functional theory (DFT). The interaction potential between clay particles is calculated using the self-consistent field (SCF) method and is strongly dependent on the length and density of grafted short-chain organic modifiers. By combining the DFT and SCF techniques, we determine the role of the grafted chains on the equilibrium phase behavior of the mixtures.

scholarly journals Chemical insights into the electronic structure of Fe(II) porphyrin using FCIQMC, DMRG, and generalized active spaces

2020 ◽  
Author(s):  
Oskar Weser ◽  
Leon Freitag ◽  
Kai Guther ◽  
Ali Alavi ◽  
Giovanni Li Manni
Keyword(s):  
Electron Correlation ◽  
Quantitative Measure ◽  
Model System ◽  
Quintet State ◽  
Consistent Field ◽  
Self Consistent ◽  
Stabilizing Effect ◽  
Self Consistent Field ◽  
Preliminary Version

<div>Stochastic-CASSCF and DMRG procedures have been utilized to quantify the role of the electron correlation mechanisms that in a Fe-porphyrin model system are responsible for the differential stabilization of the triplet over the quintet state. Orbital entanglement diagrams and CI-coefficients of the wave function in a localised orbital basis allow for an effective interpretation of the role of charge-transfer configurations. A preliminary version of the <i>Stochastic Generalized Active Space Self-Consistent Field</i> method has been developed and is here introduced to further assess the pi-backdonation stabilizing effect.</div><div>By the new method excitations between metal and ligand orbitals can selectively be removed from the complete CI expansion. It is demonstrated that these excitations are key to the differential stabilization of the triplet, effectively leading to a quantitative measure of the correlation enhanced pi-backdonation.</div><div><br></div>

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