Related papers: Simulation via Direct Computation of Partition Fun…
Modeling and simulating the protein folding process overall remains a grand challenge in computational biology. We systematically investigate end-to-end quantum algorithms for simulating various protein dynamics with effects, such as…
Finite density quantum field theories have evaded first principle Monte-Carlo simulations due to the notorious sign-problem. The partition function of such theories appears as the Fourier transform of the generalised density-of-states,…
In this paper, we consider the task of efficiently computing the numerical solution of evolutionary complex Ginzburg--Landau equations on Cartesian product domains with homogeneous Dirichlet/Neumann or periodic boundary conditions. To this…
As far as we know, there is no flat-histogram algorithm to sample the stationary distribution of non-equilibrium stochastic processes. The present work addresses this gap by introducing a generalization of the Wang-Landau algorithm, applied…
We introduce a generic, parallel Wang-Landau method that is naturally suited to implementation on massively parallel, petaflop supercomputers. The approach introduces a replica-exchange framework in which densities of states for overlapping…
We considered a higher-dimensional extension for the replica-exchange Wang-Landau algorithm to perform a random walk in the energy and magnetization space of the two-dimensional Ising model. This hybrid scheme combines the advantages of…
In this paper, we introduce a technique to enhance the computational efficiency of solution algorithms for high-dimensional discrete simulation-based optimization problems. The technique is based on innovative adaptive partitioning…
Soft porous crystals are flexible metal-organic frameworks that respond to physical stimuli such as temperature, pressure, and gas adsorption by large changes in their structure and unit cell volume. While they have attracted a lot of…
The key problem of statistical physics standing over one hundred years is how to exactly calculate the partition function (or free energy) of many-body interaction systems, which severely hinders application of the theory for realistic…
Partition functions of probability distributions are important quantities for model evaluation and comparisons. We present a new method to compute partition functions of complex and multimodal distributions. Such distributions are often…
We consider the problem of approximating partition functions for Ising models. We make use of recent tools in combinatorial optimization: the Sherali-Adams and Lasserre convex programming hierarchies, in combination with variational methods…
We introduce a particle-based simulation method for granular material in interactive frame rates. We divide the simulation into two decoupled steps. In the first step, a relatively small number of particles is accurately simulated with a…
A computer simulation has to be fast to be helpful, if it is employed to study the behavior of a multicomponent dynamic system. This paper discusses modeling concepts and algorithmic techniques useful for creating such fast simulations.…
We introduce a numerical method to simulate nonlinear open quantum dynamics of a particle in situations where its state undergoes significant expansion in phase space while generating small quantum features at the phase-space Planck scale.…
We implement the Wang-Landau algorithm to sample with equal probabilities the static configurations of a model granular system. The "non-interacting rigid arch model" used is based on the description of static configurations by means of…
Probabilistic graphical models have emerged as a powerful modeling tool for several real-world scenarios where one needs to reason under uncertainty. A graphical model's partition function is a central quantity of interest, and its…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
Using Wang-landau algorithm combined with analytic method, the density of states of two dimensional XY model on square lattices of sizes $16\times16$, $24\times24$ and $32\times32$ is accurately calculated. Thermodynamic quantities, such as…
We consider a class of systems where $N$ identical particles with positions ${\bf q}_1,...,{\bf q}_N$ and momenta ${\bf p}_1,...,{\bf p}_N$ are enclosed in a box of size $L$, and exhibit the scaling $\mathcal{U}(L{\bf r}_1,...,L{\bf…
Flat histogram methods, such as Wang--Landau sampling, provide a means for high-throughput calculation of phase diagrams of atomistic/lattice model systems. Many parallelisation schemes with varying degrees of complexity have been proposed…