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1 Grassmann integrals by machine

Michael J. Creutz

Published Jan 1, 1998• 2 citations
OpenAlex

Abstract

I present a numerical algorithm for direct evaluation of multiple Grassmann integrals. The approach is exact and suffers no Fermion sign problems. Memory requirements grow exponentially with the interaction range and the transverse size of the system. Low dimensional systems of order a thousand Grassmann variables can be evaluated on a workstation. In quantum field theory fermions are usually treated via integrals over anti-commuting Grassmann variables [2], providing an elegant framework for the formal establishment of Feynman perturbation theory. With non-perturbative approaches, such as Monte Carlo studies on the lattice, these objects are more problematic. Essentially all approaches formally integrate the fermionic fields in terms of determinants depending only on bosonic fields. When a background

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I present a numerical algorithm for direct evaluation of multiple Grassmann integrals. The approach is exact and suffers no Fermion sign problems. Memory requirements grow exponentially with the interaction range and the transverse size of the system. Low dimensional systems of order a thousand Grassmann variables can be evaluated on a workstation. In quantum field theory fermions are usually treated via integrals over anti-commuting Grassmann variables [2], providing an elegant framework for the formal establishment of Feynman perturbation theory. With non-perturbative approaches, such as Monte Carlo studies on the lattice, these objects are more problematic. Essentially all approaches formally integrate the fermionic fields in terms of determinants depending only on bosonic fields. When a background
Applying Feynman diagrammatics to non-fermionic strongly correlated models with local constraints might seem generically impossible for two separate reasons: (i) the necessity to have a Gaussian (non-interacting) limit on top of which the perturbative diagrammatic expansion is generated by Wick’s theorem, and (ii) Dyson’s collapse argument implying that the expansion in powers of coupling constant is divergent. We show that for arbitrary classical lattice models both problems can be solved/circumvented by reformulating the high-temperature expansion (more generally, any discrete representation of the model) in terms of Grassmann integrals. Discrete variables residing on either links, plaquettes, or sites of the lattice are associated with the Grassmann variables in such a way that the partition function (as well as all correlation functions) of the original system and its Grassmann-field counterpart are identical. The expansion of the latter around its Gaussian point generates Feynman diagrams. Our work paves the way for studying lattice gauge theories by treating bosonic and fermionic degrees of freedom on equal footing.
I explore computer simulations of the dynamics of small multi-fermion lattice systems. The method is more general, but I concentrate on Hubbard type models where the fermions hop between a small number of connected sites. I use the natural mapping of fermion occupation numbers onto computer bits. Signs from fermion interchange are reduced to bit counting. The technique inherently requires computer resources growing exponentially with the system volume; so, it restricted to modestly small systems. Large volume results would require combining these techniques with further approximations, perhaps in a recursive renormalization group manner.
This thesis is devoted to the development of numerical methods for correlated electrons in realistic systems based on perturbation theories using Feynman diagrams. Electron correlations in realistic systems give rise to a wide range of interesting physical properties. Diagrammatic expansions and its low-order approximations are key building blocks of theoretical and numerical methods for studying correlated electrons. Recent developments of the diagrammatic quantum Monte Carlo (DiagMC) methods enable efficient stochastic evaluations of diagrams and does not suffer from numerical sign problem which worsens with increasing system size. It is therefore a promising direction to apply DiagMC techniques to realistic electron systems in the pursuit of ab initio calculations of correlated materials. This thesis starts by reviewing basic concepts and definitions of realistic electron systems, the perturbation theory based on Feynman diagrams, Monte Carlo evaluations of the series, as well as self-consistent diagrammatic methods. Low-order diagrammatic methods are applied to realistic calculations and benchmarked against large collections of state-of-the-art many-body methods. The thesis then proposes a diagrammatic Monte Carlo solver for realistic molecules and impurities based on a recursive evaluation of diagrams, which is tested on realistic molecules and impurities with varying temperature, system size, and interaction strength. We observe that this method is ideal for problems with many orbitals with moderate correlations, but may suffer from series divergence at strong correlations. Next, we propose the inchworm Monte Carlo algorithm for interaction expansion, which overcomes limitations of divergent diagrammatic series by replacing the standard perturbation series with a sequence of incremental series expansions. A prototype implementation is presented for system with on-site Hubbard interactions. Finally, we discuss technical aspects of numerical representations of the Green's function, which has significant impact on the efficiency of diagrammatic methods. We review several common numerical representations, and introduce our development of the sparse sampling method, which provides compact representations of the Green's function in both imaginary time and frequency as well as fast transformation formula between the two.
I explore computer simulations of the dynamics of small multi-fermion lattice systems. The method is more general, but I concentrate on Hubbard type models where the fermions hop between a small number of connected sites. I use the natural mapping of fermion occupation numbers onto computer bits. Signs from fermion interchange are reduced to bit counting. The technique inherently requires computer resources growing exponentially with the system volume; so, it restricted to modestly small systems. Large volume results would require combining these techniques with further approximations, perhaps in a recursive renormalization group manner.
Some algorithms for the numerically exact treatment of fermion determinants are summarised. This is not supposed to be a review, rather a concise handbook. The audience is expected to have a basic understanding of how to put fermions on a computer. We primarily discuss different ways to work with the fermion matrix in the "sausage" (Green's function) formulation for quantum Monte Carlo (QMC). We emphasise the need for varied approaches in different space-time volume regimes. In particular, for small spatial volumes we describe a numerically stable method based on dense matrix operations. It is designed specifically to deal with very low temperature regimes. On the other hand, for (relatively) large volumes we describe a highly efficient and scalable sparse matrix approach.