Related papers: Quantum Gibbs ensemble Monte Carlo
A Monte Carlo method based on a density-of-states sampling is proposed for study of arbitrary statistical mechanical ensembles in a continuum. A random walk in the two-dimensional space of particle number and energy is used to estimate the…
The Markov chain Monte Carlo (MCMC) method is used to evaluate the imaginary-time path integral of a quantum oscillator with a potential that includes both a quadratic term and a quartic term whose coupling is varied by several orders of…
We propose a Gaussian ensemble as a description of the long-time dynamics of isolated quantum integrable systems. Our approach extends the Generalized Gibbs Ensemble (GGE) by incorporating fluctuations of integrals of motion. It is…
We point out the relevance of the Differential Galois Theory of linear differential equations for the exact semiclassical computations in path integrals in quantum mechanics. The main tool will be a necessary condition for complete…
We have studied molecular hydrogen in a pure 1D geometry and inside a narrow carbon nanotube by means of the diffusion Monte Carlo method. The one-dimensionality of H2 in the nanotube is well maintained in a large density range, this system…
A third order expansion for Wigner-Kirkwood commutation function, a complex function in classical phase space that accounts for the Heisenberg uncertainty relation, is approximated and integrated over momentum to give a real function in…
Monte Carlo simulations are widely employed to measure the physical properties of glass-forming liquids in thermal equilibrium. Combined with local Monte Carlo moves, the Metropolis algorithm can also be used to simulate the relaxation…
One of the most promising applications of ultracold gases in optical lattices is the possibility to use them as quantum emulators of more complex condensed matter systems. We provide benchmark calculations, based on exact quantum Monte…
Algorithms to determine transition probabilities in Monte Carlo simulations are tested using a system of classical particles with effective interactions which reproduce Bose-Einstein statistics. The system is appropriate for testing…
We generalize the imaginary chemical potential quantum Monte Carlo (QMC) method proposed by Dagotto et al. [Phys. Rev. B 41, R811 (1990)] to systems without particle-hole symmetry. The generalized method is tested by comparing the results…
A Monte Carlo method to sample the classical configurational canonical ensemble is introduced. In contrast to the Metropolis algorithm, where trial moves can be rejected, in this approach collisions take place. The implementation is…
We present a Quantum Monte Carlo study of the ground state properties of a two dimensional system of Bose particle with dipole moment in a harmonic trap. The direction of the dipoles is assumed to be fixed by an external field. We study how…
In conventional molecular simulation, metastable structures often survive over considerable computational time, resulting in difficulties in simulating equilibrium states. In order to overcome this difficulty, here we propose a newly…
We present a path-integral Monte Carlo estimator for calculating the dipole polarizability of interacting Coulomb plasma in the long-wavelength limit, i.e., the optical region. We present comprehensive details and method validation studies…
We present an \textit{ab initio} auxiliary field quantum Monte Carlo method for studying the electronic structure of molecules, solids, and model Hamiltonians at finite temperature. The algorithm marries the \textit{ab initio} phaseless…
We present a new, biased Monte Carlo scheme for simulating complex, cyclic peptides. Backbone atoms are equilibrated with a biased rebridging scheme, and side-chain atoms are equilibrated with a look-ahead configurational bias Monte Carlo.…
A simple algorithm is described to sample permutations of identical particles in Path Integral Monte Carlo (PIMC) simulations of continuum many-body systems. The sampling strategy illustrated here is fairly general, and can be easily…
We describe a Monte Carlo scheme for the grand canonical simulation study of fluid phase equilibria in highly size-asymmetrical binary mixtures. The method utilizes an expanded ensemble in which the insertion and deletion of large particles…
This Perspective focuses on the several overlaps between quantum algorithms and Monte Carlo methods in the domains of physics and chemistry. We will analyze the challenges and possibilities of integrating established quantum Monte Carlo…
Monte Carlo methods play a central role in particle physics, where they are indispensable for simulating scattering processes, modeling detector responses, and performing multi-dimensional integrals. However, traditional Monte Carlo methods…