相关论文: A Quantum Monte Carlo algorithm for non-local corr…

We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…

The many-body diffusion quantum Monte Carlo (DMC) method with twist-averaged boundary conditions is used to calculate the ground-state equation of state and the energetics of point defects in fcc aluminum using supercells up to 1331 atoms.…

The fixed node diffusion Monte Carlo (DMC) method has attracted interest in recent years as a way to calculate properties of solid materials with high accuracy. However, the framework for the calculation of properties such as total…

Quantum cluster theories are a set of approaches for the theory of correlated and disordered lattice systems, which treat correlations within the cluster explicitly, and correlations at longer length scales either perturbatively or within a…

We introduce a cluster DMFT (Dynamical Mean Field Theory) approach to study the normal state of the iron pnictides and chalcogenides. In the regime of moderate mass renormalizations, the self-energy is very local, justifying the success of…

In this paper, we address technical difficulties that arise when applying Markov chain Monte Carlo (MCMC) to hierarchical models designed to perform clustering in the space of latent parameters of subject-wise generative models.…

We present a detailed discussion of our novel diagrammatic coupled cluster Monte Carlo (diagCCMC) [Scott et al. J. Phys. Chem. Lett. 2019, 10, 925]. The diagCCMC algorithm performs an imaginary-time propagation of the similarity-transformed…

We have designed a new multi-scale approach for Strongly Correlated Systems by combining the Dynamical Cluster Approximation (DCA) and the recently introduced dual-fermion formalism. This approach employs an exact mapping from a real…

Lattice spin-fermion models are important to study correlated systems where quantum dynamics allows for a separation between slow and fast degrees of freedom. The fast degrees of freedom are treated quantum mechanically while the slow…

Quantum Selected Configuration Interaction (QSCI) and an extended protocol known as Sample-based Quantum Diagonalization (SQD) have emerged as promising algorithms to solve the electronic Schr\"odinger equation with noisy quantum computers.…

Quantum computing is a promising way to systematically solve the longstanding computational problem, the ground state of a many-body fermion system. Many efforts have been made to realise certain forms of quantum advantage in this problem,…

We present an algorithm for quantum-assisted cluster analysis (QACA) that makes use of the topological properties of a D-Wave 2000Q quantum processing unit (QPU). Clustering is a form of unsupervised machine learning, where instances are…

The multi-reference coupled-cluster Monte Carlo (MR-CCMC) algorithm is a determinant-based quantum Monte Carlo (QMC) algorithm that is conceptually similar to Full Configuration Interaction QMC (FCIQMC). It has been shown to offer a…

Reliable theoretical predictions of noncovalent interaction energies, which are important e.g. in drug-design and hydrogen-storage applications, belong to longstanding challenges of contemporary quantum chemistry. In this respect, the…

Particle-based ensemble semi-classical Monte Carlo (MC) methods employ quantum corrections (QCs) to address quantum confinement and degenerate carrier populations to model tomorrow's ultra-scaled MOSFETs. Here we present new approaches to…

The developments of quantum computing algorithms and experiments for atomic scale simulations have largely focused on quantum chemistry for molecules, while their application in condensed matter systems is scarcely explored. Here we present…

The role of non-local Coulomb correlations in the honeycomb lattice is investigated within cluster dynamical mean field theory combined with finite-temperature exact diagonalization. The paramagnetic semi-metal to insulator transition is…

We present a strategy to alleviate the sign problem in continuous-time quantum Monte Carlo (CTQMC) simulations of the dynamical-mean-field-theory (DMFT) equations for the spin-orbit-coupled multiorbital Hubbard model. We first identify the…

In this work, we extend the dual triply irreducible local expansion (D-TRILEX) approach for correlated electronic systems by introducing a cluster reference system for the diagrammatic expansion. This framework allows us to consistently…

We develop a second order correction to commonly used density functional approximations (DFA) to eliminate the systematic delocalization error. The method, based on the previously developed global scaling correction (GSC), is an exact…