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We develop a formulation for molecular dynamics, Langevin, and hybrid Monte Carlo algorithms in the recently proposed generalized ensemble that is based on a physically motivated realisation of Tsallis weights. The effectiveness of the…
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 new Monte Carlo method is proposed for fermion systems interacting with classical degrees of freedom. To obtain a weight for each Monte Carlo sample with a fixed configuration of classical variables, the moment expansion of the density of…
The large surface density changes associated with the (100) noble metals surface hex-reconstruction suggest the use of non-particle conserving simulation methods. We present an example of a surface Grand Canonical Monte Carlo applied to the…
We present a recursive procedure to calculate the parameters of the recently introduced multicanonical ensemble and explore the approach for spin glasses. Temperature dependence of the energy, the entropy and other physical quantities are…
The microcanonical effective partition function, constructed from a Feynman-Hibbs potential, is derived using generalized ensemble theory. The form of the effective Hamiltonian is amenable to Monte Carlo simulation techniques and the…
We present a wave function representation for the canonical ensemble thermal density matrix by projecting the thermofield double state against the desired number of particles. The resulting canonical thermal state obeys an imaginary…
The auxiliary-field quantum Monte Carlo (AFMC) method is a powerful and widely used technique for ground-state and finite-temperature simulations of quantum many-body systems. We introduce several algorithmic improvements for…
Stoquastic Hamiltonians are characterized by the property that their off-diagonal matrix elements in the standard product basis are real and non-positive. Many interesting quantum models fall into this class including the Transverse field…
The present study regards the zeroth order mean field approximation of a dipole-type interaction model, which is analytically solved in the canonical and microcanonical ensembles. After writing the canonical partition function, the free and…
We compare phase transition(-like) phenomena in small model systems for both microcanonical and canonical ensembles. The model systems correspond to a few classical (non-quantum) point particles confined in a one-dimensional box and…
The union of the particles of a stationary Poisson process of compact (convex) sets in Euclidean space is called Boolean model and is a classical topic of stochastic geometry. In this paper, Boolean models in hyperbolic space are…
Gaussian process regression is a popular method for non-parametric probabilistic modeling of functions. The Gaussian process prior is characterized by so-called hyperparameters, which often have a large influence on the posterior model and…
We work out an exactly solvable hamiltonian model which retains all the features of realistic quantum measurements. In order to use an interaction process involving a system and an apparatus as a measurement, it is necessary that the…
We describe a novel method to obtain thermodynamic properties of quantum systems using Baysian Inference -- Maximum Entropy techniques. The method is applicable to energy values sampled at a discrete set of temperatures from Quantum Monte…
The phase space of quantum mechanics can be viewed as the complex projective space endowed with a Kaehlerian structure given by the Fubini-Study metric and an associated symplectic form. We can then interpret the Schrodinger equation as…
We develop a regularization of the quantum microcanonical ensemble, called a Gaussian ensemble, which can be used for derivation of the canonical ensemble from microcanonical principles. The derivation differs from the usual methods by…
In this research, atomistic molecular dynamics simulations are combined with mesoscopic phase-field computational methods in order to investigate phase-transformation in polycrystalline Aluminum microstructure. In fact, microstructural…
Thermalization of classical fields is investigated in a \phi^4 scalar field theory in 1+1 dimensions, discretized on a lattice. We numerically integrate the classical equations of motion using initial conditions sampled from various…
We present a new way to compute thermodynamical observables on the lattice. We compute excited states and thermodynamical functions in the scalar model via the Monte Carlo Hamiltonian technique. We find agreement with standard Lagrangian…