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arXiv:1406.0114 · The Journal of Chemical Physics

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

Francesco A. Evangelista

Published Aug 5, 2014• 140 citations
arXivHTMLPDF

Abstract

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.

DOI
10.1063/1.4890660

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Short-range interactions between the constituent nucleons of atomic nuclei usually generate strong coupling between high-and low-momentum degrees of freedom in a nuclear Hamiltonian.This coupling leads to significant difficulty in computing the properties of nuclei using traditional quantum many-body techniques.The Similarity Renormalization Group (SRG) flow equations can unitarily soften these nuclear Hamiltonians by decoupling high-energy intermediate state contributions to low-energy observables.Analogous flow equations can be used to consistently evolve operators so that observables other than the binding energy can be calculated.The question in practice is whether the advantages of a softer Hamiltonian and less correlated wave functions are offset by complications in approximating and applying other operators.We begin by examining the properties of SRG-evolved operators in the deuteron, and lead into methods for few-body systems.The nuclear Hamiltonian contains a hierarchy of many-body forces.The most significant I would like to express my sincerest thanks to Richard Furnstahl, my thesis advisor.He has provided me a thorough grounding in the study of nuclear physics.Thanks to him, I have been involved not only in research, but also the larger nuclear physics community since my first year of study at The Ohio State University (OSU).However, more than that, he has set an exceptional personal and professional example.He has cultivated an overwhelmingly positive atmosphere in our research group.He has an infectious energy for learning and research.He clearly loves what he does and sharing his knowledge with others.The level of care and personal attention he exhibits has been exceptional, and I am especially thankful for this.I would also like to thank the many other outstanding teachers I have had throughout my education here at OSU, the University of Kentucky, and the school system of Campbell County, Kentucky.With their help and dedication I have gained the tools and motivation needed to continue on this path.There are too many, unfortunately, to list here all by name.However, I must thankfully acknowledge the exceptional time, support, and positive encouragement provided by my undergraduate research

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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.
This work introduces various approaches to include connected three-body terms in unitary many-body theories, focusing on the driven similarity renormalization group (DSRG). Starting from the least approximate method-the linearized DSRG truncated to one-, two-, and three-body operators [LDSRG(3)]-we develop several approximate LDSRG(3) models with reduced computational cost. Through a perturbative analysis, we motivate a family of iterative LDSRG(3)-n and -n' (n = 1, 2, 3, 4) methods that contain a subset of the LDSRG(3) diagrams. Among these variants, the LDSRG(3)-2 scheme has the same computational complexity of coupled cluster theory with singles, doubles, and triples (CCSDT), but it outperforms CCSDT in the accuracy of the predicted correlation energies. We also propose and implement two perturbative triples corrections based on the linearized DSRG truncated to one- and two-body operators augmented with recursive semi-quadratic commutators [qDSRG(2)]. The resulting qDSRG(2)+(T) approach matches the accuracy of the "gold-standard" coupled cluster theory with singles, doubles, and perturbative triples model on the energetics of twenty-eight closed-shell atoms and small molecules.
We apply the Similarity Renormalization Group (SRG) method to quantum dots, using the same methodology that has recently had great success in the nuclear physics community. The SRG method can be realized in two different ways: In free space with respect to the physical vacuum state, or in-medium using the particle-hole formalism of second quantization. We start with the free-space approach, which is computationally less effective but has the advantage that no truncation occurs. We analyse the ground state using two different generators, Wegner's canonical generator and a modified version of that one, and meet numerical problems by replacing the standard Coulomb by an effective interaction and the harmonic oscillator by a Hartree-Fock basis. Afterwards, we apply the recently evolved in-medium SRG approach to our electronic systems. Here we choose the IM-SRG(2) method, meaning that all operators are truncated on a two-body level. Again, we apply two different generators, Wegner's canonical generator and White's generator. We demonstrate that Wegner's generator leads to numerical instabilities and stiff equation systems, especially for systems with comparatively high correlations. Computations with White's generator, on the other hand, are shown to be much more efficient and require less CPU time, especially as the size of the basis is increased. This enables us to look at systems up to N=42 particles. To analyse the capabilities of IM-SRG(2), we compare our results for the ground state energy with other ab-initio many-body methods, including Hartree-Fock, Coupled Cluster, Diffusion Monte Carlo and Full Configuration Interaction. Finally, we use the IM-SRG(2) results to study the role of correlations in two-dimensional quantum dots.
Similarity renormalization group (SRG) flow equations can be used to unitarily soften nuclear Hamiltonians by decoupling high-energy intermediate-state contributions to low-energy observables while maintaining the natural hierarchy of many-body forces. Analogous flow equations can be used to consistently evolve operators so that observables are unchanged if no approximations are made. The question in practice is whether the advantages of a softer Hamiltonian and less-correlated wave functions might be offset by complications in approximating and applying other operators. Here we examine the properties of SRG-evolved operators, focusing in this article on applications to the deuteron but leading toward methods for few-body systems. We find the advantageous features generally carry over to other operators with additional simplifications in some cases from factorization of the unitary transformation operator.
The Similarity Renormalization Group (SRG) is investigated as a powerful yet practical method to modify nuclear potentials so as to reduce computational requirements for calculations of observables. The key feature of SRG transformations that leads to computational benefits is the decoupling of low-energy nuclear physics from high-energy details of the inter-nucleon interaction. We examine decoupling quantitatively for two-body observables and few-body binding energies. The universal nature of this decoupling is illustrated and errors from suppressing high-momentum modes above the decoupling scale are shown to be perturbatively small. To explore the SRG evolution of many-body forces, we use as a laboratory a one-dimensional system of bosons with short-range repulsion and mid-range attraction, which emulates realistic nuclear forces. The free-space SRG is implemented for few-body systems in a symmetrized harmonic oscillator basis using a recursive construction analogous to no-core shell model implementations. Building on one-dimensional results we performed the first practical evolution of three-dimensional many-body forces within the No-Core Shell Model basis. Results for the 3H binding energy are consistent with previous calculations involving momentum-space evolution of only two-body forces, and validate expectations from calculations in the one-dimensional oscillator basis. When applied to 4He calculations, the two- and three-body oscillator matrix elements yield rapid convergence of the ground-state energy with a small net contribution of the induced four-body force. The radius of light nuclei is also explored in the three-dimensional basis.
Short-range interactions between the constituent nucleons of atomic nuclei usually generate strong coupling between high-and low-momentum degrees of freedom in a nuclear Hamiltonian.This coupling leads to significant difficulty in computing the properties of nuclei using traditional quantum many-body techniques.The Similarity Renormalization Group (SRG) flow equations can unitarily soften these nuclear Hamiltonians by decoupling high-energy intermediate state contributions to low-energy observables.Analogous flow equations can be used to consistently evolve operators so that observables other than the binding energy can be calculated.The question in practice is whether the advantages of a softer Hamiltonian and less correlated wave functions are offset by complications in approximating and applying other operators.We begin by examining the properties of SRG-evolved operators in the deuteron, and lead into methods for few-body systems.The nuclear Hamiltonian contains a hierarchy of many-body forces.The most significant I would like to express my sincerest thanks to Richard Furnstahl, my thesis advisor.He has provided me a thorough grounding in the study of nuclear physics.Thanks to him, I have been involved not only in research, but also the larger nuclear physics community since my first year of study at The Ohio State University (OSU).However, more than that, he has set an exceptional personal and professional example.He has cultivated an overwhelmingly positive atmosphere in our research group.He has an infectious energy for learning and research.He clearly loves what he does and sharing his knowledge with others.The level of care and personal attention he exhibits has been exceptional, and I am especially thankful for this.I would also like to thank the many other outstanding teachers I have had throughout my education here at OSU, the University of Kentucky, and the school system of Campbell County, Kentucky.With their help and dedication I have gained the tools and motivation needed to continue on this path.There are too many, unfortunately, to list here all by name.However, I must thankfully acknowledge the exceptional time, support, and positive encouragement provided by my undergraduate research