Related papers: Optimized replica gas estimation of absolute integ…
A method is presented to exploit adaptive integration algorithms using importance sampling, like VEGAS, for the task of scanning theoretical predictions depending on a multi-dimensional parameter space. Usually, a parameter scan is…
Normal factor graph duality offers new possibilities for Monte Carlo algorithms in graphical models. Specifically, we consider the problem of estimating the partition function of the ferromagnetic Ising and Potts models by Monte Carlo…
We present a method for constructing global analytical expressions that approximate a function over its entire range. These approximations not only mirror the original function as accurately as desired, but are purposefully created to…
We study the partition-function zeros in mean-field spin-glass models. We show that the replica method is useful to find the locations of zeros in a complex parameter plane. For the random energy model, we obtain the phase diagram in the…
We give a new sampling algorithm for the Potts model based on the Fortuin-Kasteleyn transformation. The method produces independent samples and sums up a large number of configurations for each sweep. The partition function and…
This paper derives two new optimization-driven Monte Carlo algorithms inspired from variable splitting and data augmentation. In particular, the formulation of one of the proposed approaches is closely related to the alternating direction…
We have developed a new simulation algorithm for free-energy calculations. The method is a multidimensional extension of the replica-exchange method. While pairs of replicas with different temperatures are exchanged during the simulation in…
A novel multiscale numerical method is developed to accelerate direct simulation Monte Carlo (DSMC) simulations for polyatomic gases with internal energy. This approach applies the general synthetic iterative scheme to stochastic…
We explore a separable resolution-of-the-identity formalism built on quadratures over limited sets of real-space points designed for all-electron calculations. Our implementation preserves in particular the use of common atomic orbitals and…
Dimensional regularization of Euclidean momentum space integrals is a highly successful technique in renormalization of quantum field theories. While it yields a straightforward algorithmic method, with which to evaluate diagrams beyond…
An efficient hybrid numerical method for multiple scattering calculations is proposed. We use the well established doubling--adding method to find the reflection function of the lowermost homogeneous slab comprising the atmosphere of our…
Acceptance-rejection (AR), Independent Metropolis Hastings (IMH) or importance sampling (IS) Monte Carlo (MC) simulation algorithms all involve computing ratios of probability density functions (pdfs). On the other hand, classifiers…
A mathematical procedure is suggested to obtain deformed entropy formulas of type K(S_K) = sum_i P_i K(-ln P_i), by requiring zero mutual K(S_K)-information between a finite subsystem and a finite reservoir. The use of this method is first…
Using geometric considerations, we provide a clear derivation of the integral representation for the error function, known as the Craig formula. We calculate the corresponding power series expansion and prove the convergence. The same…
The most efficient MC weights for the calculation of physical, canonical expectation values are not necessarily those of the canonical ensemble. The use of suitably generalized ensembles can lead to a much faster convergence of the…
We introduce a new update scheme to systematically improve the efficiency of parallel tempering simulations. We show that by adapting the number of sweeps between replica exchanges to the canonical autocorrelation time, the average…
We propose a parallel version of the cross interpolation algorithm and apply it to calculate high-dimensional integrals motivated by Ising model in quantum physics. In contrast to mainstream approaches, such as Monte Carlo and quasi Monte…
An algorithm for integration of polynomial functions with variable weight is considered. It provides extension of the Gaussian integration, with appropriate scaling of the abscissas and weights. Method is a good alternative to usually…
One-dimensional repulsive delta-function bose system is studied. By only using the Bethe ansatz equation, n-particle partition functions are exactly calculated. From this expression for the n-particle partition function, the n-particle…
Path integral Monte Carlo with Green's function analysis allows the sampling of quantum mechanical properties of molecules at finite temperature. While a high-precision computation of the energy of the Born-Oppenheimer surface from path…