The Complexity of the Consistency and N-representability Problems for Quantum States

QMA (Quantum Merlin-Arthur) is the quantum analogue of the class NP. There are a few QMA-complete problems, most notably the ``Local Hamiltonian'' problem introduced by Kitaev. In this dissertation we show some new QMA-complete problems. The first one is ``Consistency of Local Density Matrices'': given several density matrices describing different (constant-size) subsets of an n-qubit system, decide whether these are consistent with a single global state. This problem was first suggested by Aharonov. We show that it is QMA-complete, via an oracle reduction from Local Hamiltonian. This uses algorithms for convex optimization with a membership oracle, due to Yudin and Nemirovskii. Next we show that two problems from quantum chemistry, ``Fermionic Local Hamiltonian'' and ``N-representability,'' are QMA-complete. These problems arise in calculating the ground state energies of molecular systems. N-representability is a key component in recently developed numerical methods using the contracted Schrodinger equation. Although these problems have been studied since the 1960's, it is only recently that the theory of quantum computation has allowed us to properly characterize their complexity. Finally, we study some special cases of the Consistency problem, pertaining to 1-dimensional and ``stoquastic'' systems. We also give an alternative proof of a result due to Jaynes: whenever local density matrices are consistent, they are consistent with a Gibbs state.Comment: PhD thesis. Yay, no more grad school!! (Finished in August, but did not get around to posting it until now.) 91 pages, a few figures, some boring sections. Has detailed proofs of results in quant-ph/0604166 and quant-ph/0609125. Ch.4 is a preliminary sketch of 0712.1388. Ch.5 is quant-ph/060301

The Quantum PCP Conjecture

The classical PCP theorem is arguably the most important achievement of classical complexity theory in the past quarter century. In recent years, researchers in quantum computational complexity have tried to identify approaches and develop tools that address the question: does a quantum version of the PCP theorem hold? The story of this study starts with classical complexity and takes unexpected turns providing fascinating vistas on the foundations of quantum mechanics, the global nature of entanglement and its topological properties, quantum error correction, information theory, and much more; it raises questions that touch upon some of the most fundamental issues at the heart of our understanding of quantum mechanics. At this point, the jury is still out as to whether or not such a theorem holds. This survey aims to provide a snapshot of the status in this ongoing story, tailored to a general theory-of-CS audience.Comment: 45 pages, 4 figures, an enhanced version of the SIGACT guest column from Volume 44 Issue 2, June 201

N-representability is QMA-complete

We study the computational complexity of the N-representability problem in quantum chemistry. We show that this problem is QMA-complete, which is the quantum generalization of NP-complete. Our proof uses a simple mapping from spin systems to fermionic systems, as well as a convex optimization technique that reduces the problem of finding ground states to N-representability

Computational Complexity in Electronic Structure

In quantum chemistry, the price paid by all known efficient model chemistries is either the truncation of the Hilbert space or uncontrolled approximations. Theoretical computer science suggests that these restrictions are not mere shortcomings of the algorithm designers and programmers but could stem from the inherent difficulty of simulating quantum systems. Extensions of computer science and information processing exploiting quantum mechanics has led to new ways of understanding the ultimate limitations of computational power. Interestingly, this perspective helps us understand widely used model chemistries in a new light. In this article, the fundamentals of computational complexity will be reviewed and motivated from the vantage point of chemistry. Then recent results from the computational complexity literature regarding common model chemistries including Hartree-Fock and density functional theory are discussed.Comment: 14 pages, 2 figures, 1 table. Comments welcom

Testing non-isometry is QMA-complete

Determining the worst-case uncertainty added by a quantum circuit is shown to be computationally intractable. This is the problem of detecting when a quantum channel implemented as a circuit is close to a linear isometry, and it is shown to be complete for the complexity class QMA of verifiable quantum computation. This is done by relating the problem of detecting when a channel is close to an isometry to the problem of determining how mixed the output of the channel can be when the input is a pure state. How mixed the output of the channel is can be detected by a protocol making use of the swap test: this follows from the fact that an isometry applied twice in parallel does not affect the symmetry of the input state under the swap operation.Comment: 12 pages, 3 figures. Presentation improved, results unchange

The computational complexity of density functional theory

Density functional theory is a successful branch of numerical simulations of quantum systems. While the foundations are rigorously defined, the universal functional must be approximated resulting in a `semi'-ab initio approach. The search for improved functionals has resulted in hundreds of functionals and remains an active research area. This chapter is concerned with understanding fundamental limitations of any algorithmic approach to approximating the universal functional. The results based on Hamiltonian complexity presented here are largely based on \cite{Schuch09}. In this chapter, we explain the computational complexity of DFT and any other approach to solving electronic structure Hamiltonians. The proof relies on perturbative gadgets widely used in Hamiltonian complexity and we provide an introduction to these techniques using the Schrieffer-Wolff method. Since the difficulty of this problem has been well appreciated before this formalization, practitioners have turned to a host approximate Hamiltonians. By extending the results of \cite{Schuch09}, we show in DFT, although the introduction of an approximate potential leads to a non-interacting Hamiltonian, it remains, in the worst case, an NP-complete problem.Comment: Contributed chapter to "Many-Electron Approaches in Physics, Chemistry and Mathematics: A Multidisciplinary View