Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Sekaran, Sajanthan"'
Publikováno v:
J. Chem. Phys. 159, 034107 (2023)
The equivalence in one-electron quantum bath between the practical implementation of density matrix embedding theory (DMET) and the more recent Householder-transformed density matrix functional embedding theory has been shown previously in the standa
Externí odkaz:
http://arxiv.org/abs/2304.14729
Recently, some of the authors introduced the use of the Householder transformation as a simple and intuitive method for the embedding of local molecular fragments (see Sekaran et. al., Phys. Rev. B 104, 035121 (2021), and Sekaran et. al., Computation
Externí odkaz:
http://arxiv.org/abs/2209.10302
Publikováno v:
Computation 2022
The recently proposed Householder transformed density-matrix functional embedding theory (Ht-DMFET) [Sekaran et al., Phys. Rev. B 104, 035121 (2021)], which is equivalent to (but formally simpler than) density matrix embedding theory (DMET) in the no
Externí odkaz:
http://arxiv.org/abs/2202.08071
Publikováno v:
Phys. Rev. B 104, 035121 (2021)
Quantum embedding based on the (one-electron reduced) density matrix is revisited by means of the unitary Householder transformation. While being exact and equivalent to (but formally simpler than) density matrix embedding theory (DMET) in the non-in
Externí odkaz:
http://arxiv.org/abs/2103.04194
Autor:
Sekaran, Sajanthan
The present thesis aims at developing and implementing novel and in-principle-exact embedding methodologies at the interface between chemistry and physics. Towards an accurate description of strongly correlated molecules and materials, the quantum em
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od_______166::ea95f1f68284cb6a3e6246d6bfd738a2
https://theses.hal.science/tel-03925119
https://theses.hal.science/tel-03925119