arXiv subjects

Michael Lindsey

Publications and source records attributed to Michael Lindsey.

44 records · Page 3Linked to original sources

arXiv2020

Variational embedding for quantum many-body problems

Quantum embedding theories are powerful tools for approximately solving large-scale strongly correlated quantum many-body problems. The main idea of quantum embedding is to glue together a highly accurate quantum theory at the local scale and a less accurate quantum theory at the global scale. We introduce the first quantum embedding theory that is also variational, in that it is guaranteed to provide a one-sided bound for the exact ground-state energy. Our method, which we call the variational embedding method, provides a lower bound for this quantity. The method relaxes the representability conditions for quantum marginals to a set of linear and semidefinite constraints that operate at both local and global scales, resulting in a semidefinite program (SDP) to be solved numerically. The accuracy of the method can be systematically improved. The method is versatile and can be applied, in particular, to quantum many-body problems for both quantum spin systems and fermionic systems, such as those arising from electronic structure calculations. We describe how the proper notion of quantum marginal, sufficiently general to accommodate both of these settings, should be phrased in terms of certain algebras of operators. We also investigate the duality theory for our SDPs, which offers valuable perspective on our method as an embedding theory. As a byproduct of this investigation, we describe a formulation for efficiently implementing the variational embedding method via a partial dualization procedure and the solution of quantum analogs of the Kantorovich problem from optimal transport theory.

physics.comp-ph↗

arXiv2019

Projected Density Matrix Embedding Theory with Applications to the Two-Dimensional Hubbard Model

Density matrix embedding theory (DMET) is a quantum embedding theory for strongly correlated systems. From a computational perspective, one bottleneck in DMET is the optimization of the correlation potential to achieve self-consistency, especially for heterogeneous systems of large size. We propose a new method, called projected density matrix embedding theory (p-DMET), which achieves self-consistency without needing to optimize a correlation potential. We demonstrate the performance of p-DMET on the two-dimensional Hubbard model.

physics.chem-ph↗

arXiv2018

Bold Feynman diagrams and the Luttinger-Ward formalism via Gibbs measures. Part I: Perturbative approach

Many-body perturbation theory (MBPT) is widely used in quantum physics, chemistry, and materials science. At the heart of MBPT is the Feynman diagrammatic expansion, which is, simply speaking, an elegant way of organizing the combinatorially growing number of terms of a certain Taylor expansion. In particular, the construction of the `bold Feynman diagrammatic expansion' involves the partial resummation to infinite order of possibly divergent series of diagrams. This procedure demands investigation from both the combinatorial (perturbative) and the analytical (non-perturbative) viewpoints. In Part I of this two-part series, we illustrate how the combinatorial properties of Feynman diagrams in MBPT can be studied in the simplified setting of Gibbs measures (known as the Euclidean lattice field theory in the physics literature) and provide a self-contained explanation of Feynman diagrams in this setting. We prove the combinatorial validity of the bold diagrammatic expansion, with methods generalizable to several types of field theories and interactions. Our treatment simplifies the presentation and numerical study of known techniques in MBPT such as the self-consistent Hartree-Fock approximation (HF), the second-order Green's function approximation (GF2), and the GW approximation. The bold diagrams are closely related to the Luttinger-Ward (LW) formalism, which was proposed in 1960 but whose analytic properties have not been rigorously established. The analytical study of the LW formalism in the setting of Gibbs measures will be the topic of Part II.

math-ph↗

arXiv2018

Bold Feynman diagrams and the Luttinger-Ward formalism via Gibbs measures. Part II: Non-perturbative analysis

Many-body perturbation theory (MBPT) is widely used in quantum physics, chemistry, and materials science. At the heart of MBPT is the Feynman diagrammatic expansion, which is, simply speaking, an elegant way of organizing the combinatorially growing number of terms of a certain Taylor expansion. In particular, the construction of the `bold Feynman diagrammatic expansion' involves the partial resummation to infinite order of possibly divergent series of diagrams. This procedure demands investigation from both the combinatorial (perturbative) and the analytical (non-perturbative) viewpoints. In Part II of this two-part series, we approach the analytical investigation of the bold diagrammatic expansion in the simplified setting of Gibbs measures (known as the Euclidean lattice field theory in the physics literature). Using non-perturbative methods, we rigorously construct the Luttinger-Ward formalism for the first time, and we prove that the bold diagrammatic series can be obtained directly via an asymptotic expansion of the Luttinger-Ward functional, circumventing the partial resummation technique. Moreover we prove that the Dyson equation can be derived as the Euler-Lagrange equation associated with a variational problem involving the Luttinger-Ward functional. We also establish a number of key facts about the Luttinger-Ward functional, such as its transformation rule, its form in the setting of the impurity problem, and its continuous extension to the boundary of the domain of physical Green's functions.

math-ph↗

arXiv2017

Convergence of adaptive compression methods for Hartree-Fock-like equations

The adaptively compressed exchange (ACE) method provides an efficient way for solving Hartree-Fock-like equations in quantum physics, chemistry, and materials science. The key step of the ACE method is to adaptively compress an operator that is possibly dense and full-rank. In this paper, we present a detailed study of the adaptive compression operation and establish rigorous convergence properties of the adaptive compression method in the context of solving linear eigenvalue problems. Our analysis also elucidates the potential use of the adaptive compression method in a wide range of problems.

math.NA↗

arXiv2017

Variational structure of Luttinger-Ward formalism and bold diagrammatic expansion for Euclidean lattice field theory

The Luttinger-Ward functional was proposed more than five decades ago to provide a link between static and dynamic quantities in a quantum many-body system. Despite its widespread usage, the derivation of the Luttinger-Ward functional remains valid only in the formal sense, and even the very existence of this functional has been challenged by recent numerical evidence. In a simpler and yet highly relevant regime, namely the Euclidean lattice field theory, we rigorously prove that the Luttinger-Ward functional is a well-defined universal functional over all physical Green's functions. Using the Luttinger-Ward functional, the free energy can be variationally minimized with respect to Green's functions in its domain. We then derive the widely used bold diagrammatic expansion rigorously, without relying on formal arguments such as partial resummation of bare diagrams to infinite order.

math-ph↗

arXiv2016

Optimal transport via a Monge-Ampère optimization problem

We rephrase Monge's optimal transportation (OT) problem with quadratic cost--via a Monge-Ampère equation--as an infinite-dimensional optimization problem, which is in fact a convex problem when the target is a log-concave measure with convex support. We define a natural finite-dimensional discretization to the problem and associate a piecewise affine convex function to the solution of this discrete problem. The discrete problems always admit a solution, which can be obtained by standard convex optimization algorithms whenever the target is a log-concave measure with convex support. We show that under suitable regularity conditions the convex functions retrieved from the discrete problems converge to the convex solution of the original OT problem furnished by Brenier's theorem. Also, we put forward an interpretation of our convergence result that suggests applicability to the convergence of a wider range of numerical methods for OT. Finally, we demonstrate the practicality of our convergence result by providing visualizations of OT maps as well as of the dynamic OT problem obtained by solving the discrete problem numerically.

math.NA↗

arXiv2014

On discontinuity of planar optimal transport maps

Consider two bounded domains $Ω$ and $Λ$ in $\mathbb{R}^{2}$, and two sufficiently regular probability measures $μ$ and $ν$ supported on them. By Brenier's theorem, there exists a unique transportation map $T$ satisfying $T_\#μ=ν$ and minimizing the quadratic cost $\int_{\mathbb{R}^{n}}|T(x)-x|^{2}dμ(x)$. Furthermore, by Caffarelli's regularity theory for the real Monge--Ampère equations, if $Λ$ is convex, $T$ is continuous. We study the reverse problem, namely, when is $T$ discontinuous if $Λ$ fails to be convex? We prove a result guaranteeing the discontinuity of $T$ in terms of the geometries of $Λ$ and $Ω$ in the two-dimensional case. The main idea is to use tools of convex analysis and the extrinsic geometry of $\partialΛ$ to distinguish between Brenier and Alexandrov weak solutions of the Monge--Ampère equation. We also use this approach to give a new proof of a result due to Wolfson and Urbas. We conclude by revisiting an example of Caffarelli, giving a detailed study of a discontinuous map between two explicit domains, and determining precisely where the discontinuities occur.

math.AP↗