On the use of constrained density-functional theory in determining model Hamiltonians. Test calculations for the molecule and a C chain
Author:
Publisher
IOP Publishing
Subject
Condensed Matter Physics,General Materials Science
Reference15 articles.
1. Ground States of Constrained Systems: Application to Cerium Impurities
2. Calculation of Coulomb-interaction parameters forLa2CuO4using a constrained-density-functional approach
3. Renormalization from density-functional theory to strong-coupling models for electronic states in Cu-O materials
4. Electron states, magnetism, and the Verwey transition in magnetite
5. Calculated Hubbard interaction in the neutral MX chain systems
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1. Density Functional Theory;Handbook of Solid State Chemistry;2017-08-09
2. Optimization of constrained density functional theory;Physical Review B;2016-07-28
3. Constrained Density Functional Theory;Chemical Reviews;2011-11-11
4. Dynamical mean-field theory from a quantum chemical perspective;The Journal of Chemical Physics;2011-03-07
5. Electronic structure calculations with dynamical mean-field theory;Reviews of Modern Physics;2006-08-14
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