Related papers: An Efficient Monte-Carlo Method for Calculating Fr…
By splitting the Coulomb interaction into long-range and short-range components, we decompose the energy of a quantum electronic system into long-range and short-range contributions. We show that the long-range part of the energy can be…
The residual interaction for a meson-meson system is computed utilizing the cumulant, or cluster, expansion of the momentum-space time correlation matrix. The cumulant expansion serves to define asymptotic, or free, meson-meson operators.…
For classical discrete systems under constant composition typically refferred to substitutional alloys, we propose calculation method of Helmholtz free energy based on a set of special microscopic states. The advantage of the method is that…
With our recently proposed effective Hamiltonian via Monte Carlo, we are able to compute low energy physics of quantum systems. The advantage is that we can obtain not only the spectrum of ground and excited states, but also wave functions.…
We present a simple, general purpose, quantum Monte-Carlo algorithm for out-of-equilibrium interacting nanoelectronics systems. It allows one to systematically compute the expansion of any physical observable (such as current or density) in…
We study Monte Carlo calculations of the effective potential for a scalar field theory using three techniques. One of these is a new method proposed and tested for the first time. In each case we extract the renormalised quantities of the…
We present a rigorous efficient event-chain Monte Carlo algorithm for long-range interacting particle systems. Using a cell-veto scheme within the factorized Metropolis algorithm, we compute each single-particle move with a fixed number of…
The nonequilibrium work fluctuation theorem provides the way for calculations of (equilibrium) free energy based on work measurements of nonequilibrium, finite-time processes and their reversed counterparts by applying Bennett's acceptance…
A melting transition for a system of hard spheres interacting by a repulsive Yukawa potential of DLVO form is studied. To find the location of the phase boundary, we propose a simple theory to calculate the free energies for the coexisting…
We derive the free energy of the chiral Potts model by the infinite lattice ``inversion relation'' method. This method is non-rigorous in that it always needs appropriate analyticity assumptions. Guided by previous calculations based on…
We develop a methodology for the calculation of surface free energies based on the probability distribution of a wandering interface. Using a simple extension of the NpT sampling, we allow the interface area to randomly probe the available…
We introduce a Monte-Carlo algorithm for the simulation of charged particles moving in the continuum. Electrostatic interactions are not instantaneous as in conventional approaches, but are mediated by a constrained, diffusing electric…
In this paper, we demonstrate the efficiency of simulations via direct computation of the partition function under various macroscopic conditions, such as different temperatures or volumes. The method can compute partition functions by…
In this paper, it is presented a novel strategy to optimize the determination of magnetic couplings by using ab-initio calculations of the energy. This approach allows determining efficiently, in terms of a proposed effective magnetic spin…
In this work, we propose a method for calculating the free energy of anisotropic classical spin systems. We use a Hubbard-Stratonovich transformation to express the partition function of a generic bilinear super-exchange Hamiltonian in…
Monte Carlo computer simulations are used to study the conformational free energy of a folded polymer confined to a long cylindrical tube. The polymer is modeled as a hard-sphere chain. Its conformational free energy $F$ is measured as a…
We describe a further development of the stochastic state selection method, a new Monte Carlo method we have proposed recently to make numerical calculations in large quantum spin systems. Making recursive use of the stochastic state…
We address the calculation of dynamical correlation functions for many fermion systems at zero temperature, using the auxiliary-field quantum Monte Carlo method. The two-dimensional Hubbard hamiltonian is used as a model system. Although…
We propose and justify a new approach for fast calculation of the electrostatic interaction energy of clusters of charged particles in constrained energy minimization in the framework of rigid protein-ligand docking. Our ``blind search''…
We calculate the free energy density of the two dimensional O(3) non linear sigma model over a large temperature region. At high temperatures the calculations could be done by perturbation theory whereas in the low temperature regime we…