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Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment
- Source :
- J. Chem. Phys.
- Publication Year :
- 2015
- Publisher :
- AIP Publishing, 2015.
-
Abstract
- We present the first implementation of a density matrix renormalization group algorithm embedded in an environment described by density functional theory. The frozen density embedding scheme is used with a freeze-and-thaw strategy for a self-consistent polarization of the orbital-optimized wavefunction and the environmental densities with respect to each other.<br />4 pages, 3 figures
- Subjects :
- Chemical Physics (physics.chem-ph)
Physics
Quantum Physics
Strongly Correlated Electrons (cond-mat.str-el)
010304 chemical physics
Density matrix renormalization group
FOS: Physical sciences
General Physics and Astronomy
Computational Physics (physics.comp-ph)
Self consistent
010402 general chemistry
Polarization (waves)
01 natural sciences
0104 chemical sciences
Condensed Matter - Strongly Correlated Electrons
Physics - Chemical Physics
Quantum mechanics
Scheme (mathematics)
0103 physical sciences
Embedding
Density functional theory
Physical and Theoretical Chemistry
Quantum Physics (quant-ph)
Wave function
Physics - Computational Physics
Subjects
Details
- ISSN :
- 10897690 and 00219606
- Volume :
- 142
- Database :
- OpenAIRE
- Journal :
- The Journal of Chemical Physics
- Accession number :
- edsair.doi.dedup.....632fd57b2518fb6115806024507b3116