Related papers: Finite-Temperature Variational Monte Carlo Method …
This topical review describes the methodology of continuum variational and diffusion quantum Monte Carlo calculations. These stochastic methods are based on many-body wave functions and are capable of achieving very high accuracy. The…
The development of numerical methods capable of simulating realistic materials with strongly correlated electrons, with controllable errors, is a central challenge in quantum many-body physics. Here we describe how a hybrid between…
The Quantum Monte Carlo method for spin 1/2 fermions at finite temperature is formulated for dilute systems with an s-wave interaction. The motivation and the formalism are discussed along with descriptions of the algorithm and various…
We present a technique for optimizing hundreds of thousands of variational parameters in variational quantum Monte Carlo. By introducing iterative Krylov subspace solvers and by multiplying by the Hamiltonian and overlap matrices as they…
We address the possibility of performing numerical Monte Carlo simulations for the thermodynamics of quantum dissipative systems. Dissipation is considered within the Caldeira-Leggett formulation, which describes the system in the…
We develop an extension of the Gutzwiller approximation to finite temperatures based on the Dirac-Frenkel variational principle. Our method does not rely on any entropy inequality, and is substantially more accurate than the approaches…
We study thermodynamics of the 3D Hubbard model at half filling on approach to the N\'eel transition by means of large-scale unbiased Diagrammatic Determinant Monte Carlo simulations. We obtain the transition temperature in the strongly…
We introduce an exact Monte Carlo approach to the statistics of discrete quantum systems which does not rely on the standard fragmentation of the imaginary time, or any small parameter. The method deals with discrete objects, kinks,…
A new Markov Chain Monte Carlo method for simulating the dynamics of molecular systems characterized by hard-core interactions is introduced. In contrast to traditional Kinetic Monte Carlo approaches, where the state of the system is…
We study valence fluctuations at finite temperatures in the extended periodic Anderson model, where the Coulomb interaction between conduction and localized $f$-electrons is taken into account, using dynamical mean-field theory combined…
We use an auxiliary-field Monte Carlo (AFMC) method to calculate thermodynamic properties (spin susceptibility and heat capacity) of ultra-small metallic grains in the presence of pairing correlations. This method allows us to study the…
Here the recently proposed time-dependent quantum Monte Carlo method is applied to three dimensional para- and ortho-helium atoms subjected to an external electromagnetic field with amplitude sufficient to cause significant ionization. By…
We present a variational Monte Carlo algorithm for estimating the lowest excited states of a quantum system which is a natural generalization of the estimation of ground states. The method has no free parameters and requires no explicit…
Recently, Velazquez and Curilef have proposed a methodology to extend Monte Carlo algorithms based on canonical ensemble, which is aimed to overcome slow sampling problems associated with temperature-driven discontinuous phase transitions.…
Quantum mechanics for many-body systems may be reduced to the evaluation of integrals in 3N dimensions using Monte-Carlo, providing the Quantum Monte Carlo ab initio methods. Here we limit ourselves to expectation values for trial…
A continuous-time path integral Quantum Monte Carlo method using the directed-loop algorithm is developed to simulate the Anderson single-impurity model in the occupation number basis. Although the method suffers from a sign problem at low…
Variational quantum algorithms are poised to have significant impact on high-dimensional optimization, with applications in classical combinatorics, quantum chemistry, and condensed matter. Nevertheless, the optimization landscape of these…
To make useful connections with experimental measurements, correlated electronic structure theories must accurately predict chemical properties in addition to energies. We present a finite-difference based algorithm to compute first-order…
We consider quantum-to-classical mapping for an arbitrary system of interacting spins at finite temperatures. We prove that, in the large-$S$ limit, the asymptotic form of the partition function coincides with that of a classical model for…
We study the three-dimensional (3D) attractive Hubbard model by means of the Determinant Quantum Monte Carlo method. This model is a prototype for the description of the smooth crossover between BCS superconductivity and Bose-Einstein…