Projector quantum Monte Carlo with matrix product states (original) (raw)

Transition-Matrix Monte Carlo Method for Quantum Systems

Journal of the Physical Society of Japan, 2004

We propose an efficient method for Monte Carlo simulation of quantum lattice models. Unlike most other quantum Monte Carlo methods, a single run of the proposed method yields the free energy and the entropy with high precision for the whole range of temperature. The method is based on several recent findings in Monte Carlo techniques, such as the loop algorithm and the transition matrix Monte Carlo method. In particular, we derive an exact relation between the DOS and the expectation value of the transition probability for quantum systems, which turns out to be useful in reducing the statistical errors in various estimates.

Electronic structure quantum Monte Carlo

Acta Physica Slovaca. Reviews and Tutorials, 2000

Quantum Monte Carlo (QMC) is an advanced simulation methodology for studies of manybody quantum systems. The QMC approaches combine analytical insights with stochastic computational techniques for efficient solution of several classes of important many-body problems such as the stationary Schrödinger equation. QMC methods of various flavors have been applied to a great variety of systems spanning continuous and lattice quantum models, molecular and condensed systems, BEC-BCS ultracold condensates, nuclei, etc. In this review, we focus on the electronic structure QMC, i.e., methods relevant for systems described by the electron-ion Hamiltonians. Some of the key QMC achievements include direct treatment of electron correlation, accuracy in predicting energy differences and favorable scaling in the system size. Calculations of atoms, molecules, clusters and solids have demonstrated QMC applicability to real systems with hundreds of electrons while providing 90-95% of the correlation energy and energy differences typically within a few percent of experiments. Advances in accuracy beyond these limits are hampered by the so-called fixed-node approximation which is used to circumvent the notorious fermion sign problem. Many-body nodes of fermion states and their properties have therefore become one of the important topics for further progress in predictive power and efficiency of QMC calculations. Some of our recent results on the wave function nodes and related nodal domain topologies will be briefly reviewed. This includes analysis of few-electron systems and descriptions of exact and approximate nodes using transformations and projections of the highly-dimensional nodal hypersurfaces into the 3D space. Studies of fermion nodes offer new insights into topological properties of eigenstates such as explicit demonstrations that generic fermionic ground states exhibit the minimal number of two nodal domains. Recently proposed trial wave functions based on pfaffians with pairing orbitals are presented and their nodal properties are tested in calculations of first row atoms and molecules. Finally, backflow "dressed" coordinates are introduced as another possibility for capturing correlation effects and for decreasing the fixed-node bias. detailed analysis of theoretical ideas. Indeed, QMC is very much in the line of "it from bit" paradigm, alongside, for example, of substantional computational efforts in quantum chromodynamics which not only predict hadron masses but, at the same time, contribute to the validation of the fundamental theory. Similar simulations efforts exist in other areas of physics as well. Just a few decades ago it was almost unthinkable that one would be able to solve Schrödinger equation for hundreds of electrons in an explicit, many-body wave function framework. Today, such calculations are feasible using available computational resources. At the same time, much more remains to be done, of course, to make the methods more insightful, more efficient and their application less laborious. We hope this overview will contribute to the growing interest in this rapidly developing field of research.

Recent advances in determinant quantum Monte Carlo

Philosophical Magazine, 2013

Determinant quantum Monte Carlo is a method for studying magnetic, transport and thermodynamic properties of interacting fermions on a lattice. It is widely used to explore the physics of strongly correlated quantum systems, from cuprate superconductors to ultracold atoms trapped on optical lattices. This paper contains a description of recent algorithmic advances in the determinant quantum Monte Carlo technique. Focus will be on algorithms developed for hybrid multicore processor and GPU platforms. The resulting speed-up of the simulations will be quantified. Simulations' results will also be presented, with an emphasis on physical quantities that can now be computed for large numbers of sites.

Stochastically Projecting Tensor Networks

2014

We apply a series of projection techniques on top of tensor networks to compute energies of ground state wave functions with higher accuracy than tensor networks alone with minimal additional cost. We consider both matrix product states as well as tree tensor networks in this work. Building on top of these approaches, we apply fixed-node quantum Monte Carlo, Lanczos steps, and exact projection. We demonstrate these improvements for the triangular lattice Heisenberg model, where we capture up to 57 percent of the remaining energy not captured by the tensor network alone. We conclude by discussing further ways to improve our approach.

Qubit-efficient simulation of thermal states with quantum tensor networks

2022

We present a holographic quantum simulation algorithm to variationally prepare thermal states of d-dimensional interacting quantum many-body systems, using only enough hardware qubits to represent a (d-1)-dimensional cross-section. This technique implements the thermal state by approximately unraveling the quantum matrix-product density operator (qMPDO) into a stochastic mixture of quantum matrix product states (sto-qMPS). The parameters of the quantum circuits generating the qMPS and of the probability distribution generating the stochastic mixture are determined through a variational optimization procedure. We demonstrate a small-scale proof of principle demonstration of this technique on Quantinuum's trapped-ion quantum processor to simulate thermal properties of correlated spin-chains over a wide temperature range using only a single pair of hardware qubits. Then, through classical simulations, we explore the representational power of two versions of sto-qMPS ansatzes for larger and deeper circuits and establish empirical relationships between the circuit resources and the accuracy of the variational free-energy.

Quantum Monte Carlo with coupled-cluster wave functions

We introduce a novel many body method which combines two powerful many body techniques, viz., quantum Monte Carlo and coupled cluster theory. Coupled cluster wave functions are introduced as importance functions in a Monte Carlo method designed for the configuration interaction framework to provide rigorous upper bounds to the ground state energy. We benchmark our method on the homogeneous electron gas in momentum space. The importance function used is the coupled cluster doubles wave function. We show that the computational resources required in our method scale polynomially with system size. Our energy upper bounds are in very good agreement with previous calculations of similar accuracy, and they can be systematically improved by including higher order excitations in the coupled cluster wave function.

Projector Quantum Monte Carlo without minus-sign problem

Zeitschrift f�r Physik B Condensed Matter, 1992

Quantum Monte Carlo techniques often suffer from the so-called minus-sign problem. This paper explores a possibility to circumvent this fundamental problem by combining the Projector Quantum Monte Carlo method with the variational principle. Results are presented for the two-dimensional Hubbard model.

Quantum Monte Carlo with Jastrow-valence-bond wave functions

The Journal of Chemical Physics, 2011

We consider the use in quantum Monte Carlo calculations of two types of valence bond wave functions based on strictly localized active orbitals, namely valence bond self-consistent-field (VB-SCF) and breathing-orbital valence bond (BOVB) wave functions. Complemented by a Jastrow factor, these Jastrow-Valence-Bond wave functions are tested by computing the equilibrium well depths of the four diatomic molecules C2, N2, O2, and F2 in both variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC). We show that it is possible to design compact wave functions based on chemical grounds that are capable of describing both static and dynamic electron correlation. These wave functions can be systematically improved by inclusion of valence bond structures corresponding to additional bonding patterns.

Lazy skip-lists: An algorithm for fast hybridization-expansion quantum Monte Carlo

Physical Review B, 2014

The solution of a generalized impurity model lies at the heart of electronic structure calculations with dynamical mean-field theory (DMFT). In the strongly-correlated regime, the method of choice for solving the impurity model is the hybridization expansion continuous time quantum Monte Carlo (CT-HYB). Enhancements to the CT-HYB algorithm are critical for bringing new physical regimes within reach of current computational power. Taking advantage of the fact that the bottleneck in the algorithm is a product of hundreds of matrices, we present optimizations based on the introduction and combination of two concepts of more general applicability: a) skip lists and b) fast rejection of proposed configurations based on matrix bounds. Considering two very different test cases with d electrons, we find speedups of ∼ 25 up to ∼ 500 compared to the direct evaluation of the matrix product. Even larger speedups are likely with f electron systems and with clusters of correlated atoms.