An outstanding challenge in the field of Quantum Chemistry is the development of new computational methods that can deal with the phenomenon of strong electron correlation.  Wave functions of strongly correlated electrons have a structure that is not well captured by conventional computational methods.  In recent years, two strategies have emerged to deal with strong electron correlation: 1) tensor factorization approaches and 2) Monte Carlo methods.  In this talk, I will discuss our efforts to develop an alternative strategy which exploits the sparsity of the FCI wave function.   Our focus is on novel electronic structure theories that are adaptive and tunable.  I will summarize our recent developments of the adaptive configuration interaction method and discuss its extensions to treat electronically excited states.  Several strategies to generalize our adaptive configuration interaction approach will be discussed, focusing in particular on the computation of dissociation curves, conical intersections, and avoided crossings.

Quantum chemistry methods for ground and excited states with tunable accuracy

254th National Meeting (2017)

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