2014/06/13 by Francesco A. Evangelista · 1 citation
Physics and Astronomy · #Advanced Chemical Physics Studies #Anharmonicity #Cold Atom Physics and Bose-Einstein Condensates #Commutator #Coupled cluster #Diatomic molecule #Hamiltonian (control theory) #Quantum #Quantum, superfluid, helium dynamics #Renormalization #Renormalization group #physics.chem-ph
paper · pdf · doi:10.1063/1.4890660
arxiv created 2014/06/13 · openalex publication_date 2014/08/05 · arxiv updated 2015/06/19 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
Applications of the similarity renormalization group (SRG) approach [F. Wegner, Ann. Phys. 506, 77 (1994) and S. D. Głazek 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. Particularly surprising results are found when the SRG and DSRG methods are applied to C2 and F2. 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.