The role of energy denominators in self‐consistent field (SCF) calculations for open shell systems

1996 ◽  
Vol 105 (18) ◽  
pp. 8204-8212 ◽  
Author(s):  
Christian Kollmar
Keyword(s):  
Open Shell ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Scf Calculations

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.

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>

Faster Self-Consistent Field (SCF) Calculations on GPU Clusters

2021 ◽  
Author(s):  
Giuseppe M. J. Barca ◽  
Melisa Alkan ◽  
Jorge L. Galvez-Vallejo ◽  
David L. Poole ◽  
Alistair P. Rendell ◽  
...  
Keyword(s):  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Gpu Clusters ◽  
Scf Calculations

Photodynamic behavior of electronic coupling in a N-methylformamide dimer

2015 ◽  
Vol 17 (18) ◽  
pp. 12356-12364
Author(s):  
Martina Zámečníková ◽  
Dana Nachtigallová
Keyword(s):  
Perturbation Theory ◽  
Excited State ◽  
Electronic Coupling ◽  
Water Molecules ◽  
Complete Active Space ◽  
Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

The role of the bridging water molecules has been studied during the excited state photodynamics of a N-methylformamide dimer in complex with water molecules employing the complete active space self-consistent field (CASSCF) and CAS perturbation theory (CASPT2) methods.

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