[LA-SiGMA-TESC] Technologies for Extreme Scale Computing seminar Thursday (1/22)

[Wei P Feinstein]

Hi all,


We have our weekly TESC seminar this Thursday (1/22) at the Digital Media Center.


Xiaoyao Ma, a graduate student from the department of Physics and Astronomy, will be presenting. The title is "SILK OMC, sign-learning simulations of molecular systems".


Abstract:
The Sign Learning Kink (SILK) based Quantum Monte Carlo (QMC) is used to calculate the ground state energies for H2O, N2 and F2 molecules. This method is based on Feynman's path integral formalism and has two stages. The first, learning stage, reduces the minus sign problem by optimizing the Slater states which are used in the second, QMC stage. We test our method using different vector spaces and compare our results with other Quantum Chemical methods. We also perform exact diagonalization in those vector spaces as a benchmark. In each vector space and for each molecule, we perform SILK QMC for different bond lengths demonstrating that the SILK method is accurate for equilibrium and non-equilibrium geometries.


PIZZA AND DRINK WILL BE PROVIDED.
Presentation time: 12:00PM-1:00PM CST
Location: 1034 Digital Media Center


The meeting will be shared through adobe connect at http://connect.lsu.edu/gpu/


Best,
Wei

Wei Feinstein, Ph.D.
Center for Computation and Technology
Computational Biology
Louisiana State University
E-mail: wfeinstein at lsu.edu
Lab: http://brylinski.cct.lsu.edu/
Office: 401 Choppin Hall, 2060 DMC
Tel: 251-599-3814
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