<div dir="ltr"><div><font face="arial, sans-serif">Hi all,</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">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!</font></div><b style="font-family:arial,sans-serif;font-size:13px"><div><b style="font-family:arial,sans-serif;font-size:13px"><br></b></div>Title: </b><span style="font-family:arial,sans-serif;font-size:13px">Electronic structure theory: Beyond the black box</span><br style="font-family:arial,sans-serif;font-size:13px"><br style="font-family:arial,sans-serif;font-size:13px"><b style="font-family:arial,sans-serif;font-size:13px">Abstract: </b><span style="font-family:arial,sans-serif;font-size:13px">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.</span><br clear="all"><div><br></div>-- <br>Michael Mavros<div>Department of Chemistry, Massachusetts Institute of Technology</div>
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