相关论文: Algorithm for Computing Excited States in Quantum …

We systematically investigate the calculation of excited states in quantum chemistry using auxiliary field quantum Monte Carlo (AFQMC). Symmetry allows targeting of the lowest triplet excited states in AFQMC based on restricted open-shell…

We introduce two kinds of quantum algorithms to explore microcanonical and canonical properties of many-body systems. The first one is a hybrid quantum algorithm that, given an efficiently preparable state, computes expectation values in a…

We extend our hybrid linear-method/accelerated-descent variational Monte Carlo optimization approach to excited states and investigate its efficacy in double excitations. In addition to showing a superior statistical efficiency when…

We introduce a new class of quantum Monte Carlo methods, based on a Gaussian quantum operator representation of fermionic states. The methods enable first-principles dynamical or equilibrium calculations in many-body Fermi systems, and,…

Quantum Monte Carlo data are often afflicted with distributions that resemble lognormal probability distributions and consequently their statistical analysis can not be based on simple Gaussian assumptions. To this extent a method is…

Monte Carlo methods use random sampling to estimate numerical quantities which are hard to compute deterministically. One important example is the use in statistical physics of rapidly mixing Markov chains to approximately compute partition…

Artificial neural networks have been recently introduced as a general ansatz to compactly represent many- body wave functions. In conjunction with Variational Monte Carlo, this ansatz has been applied to find Hamil- tonian ground states and…

Development of exponentially scaling methods has seen great progress in tackling larger systems than previously thought possible. One such technique, full configuration interaction quantum Monte Carlo, is a useful algorithm that allows…

Many-body techniques based on the double unitary coupled cluster ansatz (DUCC) can be used to downfold electronic Hamiltonians into low-dimensional active spaces. It can be shown that the resulting dimensionality reduced Hamiltonians are…

Quantum Amplitude Estimation (QAE) can achieve a quadratic speed-up for applications classically solved by Monte Carlo simulation. A key requirement to realize this advantage is efficient state preparation. If state preparation is too…

While first order perturbation theory is routinely used in quantum Monte Carlo (QMC) calculations, higher-order terms present significant numerical challenges. We present a new approach for computing perturbative corrections in projection…

We perform a comprehensive analysis of the quantum-enhanced Monte Carlo method [Nature, 619, 282-287 (2023)], aimed at identifying the optimal working point of the algorithm. We observe an optimal mixing Hamiltonian strength and analyze the…

We introduce a general Monte Carlo scheme for achieving atomistic simulations with monoelectronic Hamiltonians including the thermalization of both nuclear and electronic degrees of freedom. The kinetic Monte Carlo algorithm is used to…

The basic problem in equilibrium statistical mechanics is to compute phase space average, in which Monte Carlo method plays a very important role. We begin with a review of nonlocal algorithms for Markov chain Monte Carlo simulation in…

This tutorial paper introduces quantum approaches to Monte Carlo computation with applications in computational finance. We outline the basics of quantum computing using Grover's algorithm for unstructured search to build intuition. We then…

Quantum computing and quantum Monte Carlo (QMC) are respectively the state-of-the-art quantum and classical computing methods for understanding many-body quantum systems. Here, we propose a hybrid quantum-classical algorithm that integrates…

Numerical results for ground state and excited state properties (energies, double occupancies, and Matsubara-axis self energies) of the single-orbital Hubbard model on a two-dimensional square lattice are presented, in order to provide an…

The assisted Schwinger effect, which is predicted to display non-perturbative quantum tunnelling, is expected to be produced in precision lab experiments with electron beams and intense lasers. Indeed, many novel effects predicted by a…

Quantum computing has the potential to transform simulations of quantum many-body problems at the heart of electronic structure theory. Efficient quantum algorithms to compute the eigenstates of fermionic Hamiltonians, such as quantum phase…

The diffusion Monte Carlo method with symmetry-based state selection is used to calculate the quantum energy states of H$_2^+$ confined into potential barriers of atomic dimensions (a model for these ions in solids). Special solutions are…