LANS Informal Seminar
"Quantum Electronic Structure using Directed Graphs"
DATE: December 12, 2007
TIME: - Description:
SPEAKER: Ron Shepard, Chemistry Division
LOCATION: Argonne, A-261, Building 221
Directed graphs provide an intuitive level of organization at several levels of the quantum electronic structure problem, from the construction of individual configuration state function (CSF) expansion terms (using Branching Diagrams) to the efficient construction of quantum mechanical operators in the CSF basis (using Shavitt Graphs). Recently, we have developed a new nonlinear wave function expansion that is based on the Shavitt Graph. The efficient construction of quantum mechanical operator matrix elements, including hamiltonian matrix elements for the wave function optimization and energy evaluation, of this new wave function is based on an Auxiliary Pair Graph.
Please send questions or suggestions to Debojyoti Ghosh: ghosh at mcs dot anl dot gov.