A driven similarity renormalization group approach to quantum many-body problems

Abstract: Applications of the similarity renormalization group (SRG) approach [F. Wegner, Ann. Phys. 506, 77 (1994), S. D. G{\l}azek and K. G. Wilson, Phys. Rev. D 49, 4214 (1994)] to the formulation of useful many-body theories of electron correlation are considered. In addition to presenting a production-level implementation of the SRG based on a single-reference formalism, a novel integral version of the SRG is reported, in which the flow of the Hamiltonian is driven by a source operator. It is shown that this driven SRG (DSRG) produces a Hamiltonian flow that is analogous to that of the SRG. Compared to the SRG, which requires propagating a set of ordinary differential equations, the DSRG is computationally advantageous since it consists of a set of polynomial equations. The equilibrium distances, harmonic vibrational frequencies, and vibrational anharmonicities of a series of diatomic molecules computed with the SRG and DSRG approximated with one- and two-body normal ordered operators are in good agreement with benchmark values from coupled cluster with singles, doubles, and perturbative triples [CCSD(T)]. Particularly surprising results are found when the SRG and DSRG methods are applied to C$_2$ and F$_2$. In the former case both methods fail to converge, while in the latter case an unbound potential energy curve is obtained. A modified commutator approximation is shown to correct these problems in the case of the DSRG method.