Monte Carlo Configuration Interaction for a Balanced Treatment of Electron Correlation
Conference by Prof. Martin J. PATERSON
Date : 29/04/2015 10:30 - 29/04/2015 12:00
Lieu : UNamur, Chemistry & Physics building Auditorium 442A (4th floor)
Orateur(s) : Prof. Martin J. PATERSON
Organisateur(s) : Prof. Benoît CHAMPAGNE
ABSTRACT
Monte Carlo configuration interaction involves a stochastic search through the electronic Hilbert space to produce highly accurate compact wavefunctions often only a tiny fraction of the size of the full configuration interaction one. A discussion of the basics of the method will be given alongside details its scope and accuracy. Examples from our recent work will be discussed including studies of reactive potential energy surfaces, electronic excitation energies and transition moments, static and frequency-dependent molecular electric properties, core-hole excited states, and strongly correlated metal-metal bonding interactions. Extensions of the basic methodology will also briefly be discussed, including MCCI-PT2, natural orbital approximations, and application to positronic systems.
Contact :
Prof. Benoît CHAMPAGNE
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+3281724554
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benoit.champagne@unamur.be
Télecharger :
vCal