Related papers: Improving Wang-Landau sampling with adaptive windo…
Lattice-Boltzmann (LB) simulations are a common tool to numerically estimate the permeability of porous media. For valuable results, the porous structure has to be well resolved resulting in a large computational effort as well as high…
Methods that combine collective variable (CV) based enhanced sampling and global tempering approaches are used in speeding-up the conformational sampling and free energy calculation of large and soft systems with a plethora of energy…
Traditional simulation methods reproduce occurred emergency instances through presetting to assist people in risk assessment and emergency decision-making. However, due to the lack of randomness and diversity, existing simulation systems…
Many processes in chemistry and physics take place on timescales that cannot be explored using standard molecular dynamics simulations. This renders the use of enhanced sampling mandatory. Here we introduce an enhanced sampling method that…
We present a detailed comparison of computational efficiency and precision for several free energy difference ($\Delta F$) methods. The analysis includes both equilibrium and non-equilibrium approaches, and distinguishes between…
In this work we present a new method for basis set generation for electronic structure calculations of crystalline solids. This procedure is aimed at applications to Density Functional Theory (DFT). In this construction, Energy Window…
We apply the Linear Logarithmic Relaxation (LLR) method, which generalizes the Wang-Landau algorithm to quantum systems with continuous degrees of freedom, to the fermionic Hubbard model with repulsive interactions on the honeycomb lattice.…
Calculating thermodynamic potentials and observables efficiently and accurately is key for the application of statistical mechanics simulations to materials science. However, naive Monte Carlo approaches, on which such calculations are…
We test a method to reduce unwanted sample variance when predicting Lyman-$\alpha$ (ly$\alpha$) forest power spectra from cosmological hydrodynamical simulations. Sample variance arises due to sparse sampling of modes on large scales and…
We extend the weighted ensemble (WE) path sampling method to perform rigorous statistical sampling for systems at steady state. The straightforward steady-state implementation of WE is directly practical for simple landscapes, but not when…
Window to Wall Ratios (WWR) are key to assessing the energy, daylight and ventilation performance of buildings. Studies have shown that window area has a large impact on building performance and simulation. However, data to set up these…
Combined-resolution simulations are an effective way to study molecular properties across a range of length- and time-scales. These simulations can benefit from adaptive boundaries that allow the high-resolution region to adapt (change size…
Guided diffusion sampling relies on approximating often intractable likelihood scores, which introduces significant noise into the sampling dynamics. We propose using adaptive moment estimation to stabilize these noisy likelihood scores…
This paper reports numerical studies of a compressible version of the Ising spin glass in two dimensions. Compressibility is introduced by adding a term that couples the spin-spin interactions and local lattice deformations to the standard…
This work investigates the current wall-modeled large-eddy simulation (WMLES) capabilities of the open-source computational fluid dynamics solver OpenFOAM, which is used widely in academia and industry. This is achieved by a simulation…
Star polymer is a typical nonlinear macromolecule possessing special thermodynamic behaviors for the existence of a jointing point. The thermodynamic transitions of a single star polymer are systematically studied with bond fluctuation…
The normalizing constant plays an important role in Bayesian computation, and there is a large literature on methods for computing or approximating normalizing constants that cannot be evaluated in closed form. When the normalizing constant…
In order to provide comfort in a low energy consumption building, it is preferable to use natural ventilation rather than HVAC systems. To achieve this, engineers need tools that predict the heat and mass transfers between the building's…
The impact of confinement on self-assembly of particles interacting with short-range attraction and long-range repulsion (SALR) potential is studied for thermodynamic states corresponding to local ordering of clusters or layers in the bulk.…
A thin film at a liquid interface responds to uniaxial confinement by wrinkling and then by folding; its shape and energy have been computed exactly before self contact. Here, we address the mechanics of large folds, i.e. folds that absorb…