[CvGmt News] Avviso: Colloqui della Classe di Scienze, prof. MARKUS REIHER, (11.05.16)

[Michele Verde]

COLLOQUIO DELLA CLASSE DI SCIENZE

mercoledì 11 maggio
ore 15:00

Scuola Normale Superiore
Sala Azzurra

MARKUS REIHER
(ETH Zürich)

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New approaches in electronic structure theory: The density matrix
renormalization group

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Abstract

In electronic structure theory, the density matrix renormalization group
(DMRG)

algorithm has become a competitive multi-configuration self-consistent
field (MCSCF)

method that allows us to access large active orbital spaces beyond the
capabilities

of traditional complete active space self-consistent field (CASSCF)
approaches. An

advantage of DMRG is the iterative nature of the algorithm. While this
could be viewed as

a drawback (many iterations are needed and convergence can feature plateaus
with little

change in energy), the qualitative nature of the DMRG wave function is well
reproduced

already after comparatively few iterations. This knowledge can be exploited
for solving

the active-space selection problem in MCSCF approaches. Recently, we have
shown that

concepts from quantum information theory can be used to classify active
orbital spaces

so that they can be constructed from partially converged DMRG calculations.

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