[theochem-announce] Theoretical Chemistry seminar tomorrow 10/29 @ 4 PM in 4-163

[Michael Mavros]

Hi all,

Prof. Toru Shiozaki of Northwestern University will be giving tomorrow's
theoretical chemistry seminar tomorrow 10/29 at 4 PM in 4-163.  The title
and abstract are below.  We hope you'll be able to make it!

*Title: *Electronic structure theory: Beyond the black box

*Abstract: *One of the biggest challenges in quantum chemistry is to
accurately simulate the electronic structure of molecules and materials in
which electron correlation is beyond the perturbative regime. I will first
explain conventional theories, such as multi-configuration methods and
density matrix renormalization group (DMRG), with an emphasis on the
structure and interpretation of their wave functions. Then I will describe
a method recently developed by us, called active space decomposition (ASD),
which uses molecular geometries to compress the wave functions. This method
not only allows us to simulate multi-configuration wave functions of
unprecedented size, but also provides natural links to a few-state model
Hamiltonians for excitonic/electronic processes. Finally I will present ASD
with multiple active sites using the DMRG algorithm and its application to
“chemically” one-dimensional systems.

-- 
Michael Mavros
Department of Chemistry, Massachusetts Institute of Technology
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