Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b01248
Abstract: Density matrix embedding theory (DMET) [ Phys. Rev. Lett. 2012, 109, 186404] has been demonstrated as an efficient wave-function-based embedding method to treat extended systems. Despite its success in many quantum lattice models, the extension… read more here.
Keywords: matrix embedding; space; embedding theory; bond ... See more keywords
An optimized cluster density matrix embedding theory
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DOI: 10.1088/1674-1056/ac0cdc
Abstract: We propose an optimized cluster density matrix embedding theory (CDMET). It reduces the computational cost of CDMET with simpler bath states. And the result is as accurate as the original one. As a demonstration, we… read more here.
Keywords: matrix embedding; embedding theory; optimized cluster; cluster density ... See more keywords
Finite-temperature density matrix embedding theory
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DOI: 10.1103/physrevb.101.075131
Abstract: Density Matrix Embedding Theory (DMET) provides a powerful and less expensive framework to treat strongly correlated ground-state problems in both solids and molecules, by reproducing the entanglement between the fragment and its environment at mean-field… read more here.
Keywords: finite temperature; matrix embedding; temperature; mean field ... See more keywords