相关论文: Quantum Monte Carlo method using phase-free random…
Molecular calculations in quantum Monte Carlo frequently employ a mixed basis consisting of contracted and primitive Gaussian functions. While standard basis sets of varying size and accuracy are available in the literature, we demonstrate…
We develop a quantum Monte Carlo method to estimate the ground-state energy of a fermionic many-particle system in the configuration-interaction shell model approach. The fermionic sign problem is circumvented by using a guiding wave…
In this work, we introduce a simple modification of the Monte Carlo algorithm, which we call step Monte Carlo (sMC). The sMC approach allows to simulate processes far from equilibrium and obtain information about the dynamic properties of…
The implementation and reliability of a quadratic diffusion Monte Carlo method for the study of ground-state properties of atoms are discussed. We show in the simple yet non-trivial calculation of the binding energy of the Li atom that the…
We present a method based on the Path Integral Monte Carlo formalism for the calculation of ground-state time correlation functions in quantum systems. The key point of the method is the consideration of time as a complex variable whose…
This paper proposes an efficient method for the simultaneous estimation of the state of a quantum system and the classical parameters that govern its evolution. This hybrid approach benefits from efficient numerical methods for the…
Quantum Monte Carlo methods are powerful tools for studying quantum many-body systems but face difficulties in accessing excited states and in treating sign problems. We present a continuous-time path-integral Monte Carlo method for…
Using quantum Monte Carlo (QMC) simulations we study the ground-state properties of the one-dimensional fermionic Hubbard model in traps with an underlying lattice. Since due to the confining potential the density is space dependent,…
We propose an efficient numerical method, which combines the advantages of recently developed tensor-network based methods and standard trial wave functions, to study the ground state properties of quantum many-body systems. In this…
The Wigner formulation of quantum mechanics is used to derive a new path integral representation of quantum density of states. A path integral Monte Carlo approach is developed for the numerical investigation of density of states, internal…
When a system undergoes a quantum phase transition, the ground-state wave-function shows a change of nature, which can be monitored using the fidelity concept. We introduce two Quantum Monte Carlo schemes that allow the computation of…
One bottleneck of quantum Monte Carlo (QMC) simulation of strongly correlated electron systems lies at the scaling relation of computational complexity with respect to the system sizes. For generic lattice models of interacting fermions,…
Spin-orbit coupling (SOC) is incorporated into the phaseless plane-wave-based auxiliary-field quantum Monte Carlo (pw-AFQMC) method. This integration is implemented using optimized multiple-projector norm-conserving pseudopotentials, which…
We present and motivate an efficient way to include orbital dependent many--body correlations in trial wave function of real--space Quantum Monte Carlo methods for use in electronic structure calculations. We apply our new…
An efficient Path Integral Monte Carlo procedure is proposed to simulate the behavior of quantum many-body dissipative systems described within the framework of the influence functional. Thermodynamic observables are obtained by Monte Carlo…
A continuous-time formulation of the Diffusion Monte Carlo method for lattice models is presented. In its simplest version, without the explicit use of trial wavefunctions for importance sampling, the method is an excellent tool for…
We present an efficient low-rank updating algorithm for updating the trial wavefunctions used in Quantum Monte Carlo (QMC) simulations. The algorithm is based on low-rank updating of the Slater determinants. In particular, the computational…
We introduce a Quantum Monte Carlo (QMC) method which efficiently simulates in a sign-problem-free way a broad class of frustrated $S=1/2$ models with competing antiferromagnetic interactions. Our scheme uses the basis of total spin…
Wave-function Monte Carlo methods are an important tool for simulating quantum systems, but the standard method cannot be used to simulate decoherence in continuously measured systems. Here we present a new Monte Carlo method for such…
This review covers applications of quantum Monte Carlo methods to quantum mechanical problems in the study of electronic and atomic structure, as well as applications to statistical mechanical problems both of static and dynamic nature. The…