Towards a practical transcorrelated quantum chemistry for ground and excited states.Ali Alavi

I will describe the progress towards a widely-applicable and practical Jastrow transcorrelated (TC) methodolodgy for quantum chemistry, using

realistic Jastrow factors obtained from variational Monte Carlo. This TC method can be applied both using multi-configurational

methods such as FCIQMC and DMRG, as well as single-reference methods such as Coupled-cluster theory. The three-body terms

which arise in the TC method are dealt with efficiently using a normal-ordered mean-field approximation, resulting in a two-body

Hamiltonian, which we nevertheless show to be highly accurate. By incorporating both short-range and long-range asymptotic

conditions on the Jastrow factors, the method drastically improves convergence both to the basis set limit, and in the case of extended systems, to the thermodynamic limit.

We show that even the lowest order forms of coupled-cluster theory (CCSD and variants such as distiguishable cluster)

yield remarkably accurate results rivaling the CCSD(T)-F12 method, but thanks to the treatment of long-range correlation can also

handle metallic systems. The multi-configurational transcorrelated FCIQMC and DMRG methods are suited to the treatment of

strongly-correlated systems which are inherently multi-reference in character.