Local Potential Functional Embedding Theory: A Self-Consistent Flavor of Density Functional Theory for Lattices without Density Functionals

Quantum embedding is a divide and conquer strategy that aims at solving the electronic Schrödinger equation of sizeable molecules or extended systems. We establish in the present work a clearer and in-principle-exact connection between density matrix embedding theory (DMET) and density-functional th...

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Principais autores:	Sajanthan Sekaran, Matthieu Saubanère, Emmanuel Fromager
Formato:	Artigo
Idioma:	Inglês
Publicado em:	MDPI AG 2022-03-01
coleção:	Computation
Assuntos:	density matrix functional embedding density-functional theory householder transformation
Acesso em linha:	https://www.mdpi.com/2079-3197/10/3/45
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