Reviving an old idea of Boys and Handy: the transcorrelated method in the context of FCIQMC

Add to your list(s) Download to your calendar using vCal

• Professor Ali Alavi, University of Cambridge
• Wednesday 08 May 2019, 14:15-15:15
• Department of Chemistry, Cambridge, Unilever lecture theatre.

If you have a question about this talk, please contact Lisa Masters.

Over fifty years ago, Boys and Handy (of this department) proposed a non-unitary similarity transformation of the Schrodinger Hamiltonian, as a means to tackle the electron correlation problem. The resulting Hamiltonian is non-Hermitian, and their idea ran into severe technical difficulties due to optimisations problems within a Slater-Jastrow framework. We re-visit their idea, using FCIQMC to solve the resulting effective Hamiltonian. We show that this approach obviates the difficulties they encountered, as well as resulting in increased accuracy due to the FCI nature of the method. The resulting methodology results in dramatically improved basis set convergence for ab initio Hamiltonians, as well as being applicable to strongly correlated electronic systems.

This talk is part of the Theory - Chemistry Research Interest Group series.

This talk is included in these lists:

• All Talks (aka the CURE list)
• Department of Chemistry
• Department of Chemistry, Cambridge, Unilever lecture theatre
• Featured lists
• Lennard-Jones Centre external
• School of Physical Sciences

Note that ex-directory lists are not shown.