Related papers: Sequential cavity method for computing free energy…
When studying high-dimensional dynamical systems such as macromolecules, quantum systems and polymers, a prime concern is the identification of the most probable states and their stationary probabilities or free energies. Often, these…
In Monte Carlo simulations of lattice field theory with a $\theta$ term, one confronts the complex weight problem, or the sign problem. This is circumvented by performing the Fourier transform of the topological charge distribution $P(Q)$.…
A family of fast sampling methods is introduced here for molecular simulations of systems having rugged free energy landscapes. The methods represent a generalization of a strategy consisting of adjusting a model for the free energy as a…
The computation of multiphase flows presents a subtle energetic equilibrium between potential (i.e., surface) and kinetic energies. The use of traditional interface-capturing schemes provides no control over such a dynamic balance. In the…
We propose and analyze a unified structure-preserving parametric finite element method (SP-PFEM) for the anisotropic surface diffusion of curves in two dimensions $(d=2)$ and surfaces in three dimensions $(d=3)$ with an arbitrary…
We estimate the power spectrum of mass density fluctuations from peculiar velocities of galaxies by applying an improved maximum-likelihood technique to the new all-sky SFI catalog. Parametric models are used for the power spectrum and the…
A cheapest stable nonconforming finite element method is presented for solving the incompressible flow in a square cavity without smoothing the corner singularities. The stable cheapest nonconforming finite element pair based on $P_1\times…
We present a novel Material Point Method (MPM) discretization of surface tension forces that arise from spatially varying surface energies. These variations typically arise from surface energy dependence on temperature and/or concentration.…
The Hubbard model on a semi-infinite three-dimensional lattice is considered to investigate electron-correlation effects at single-crystal surfaces. The standard second-order perturbation theory in the interaction U is used to calculate the…
The free energy model can extend the Lattice Boltzmann method to multiphase systems. However, there is a lack of models capable of simulating multicomponent multiphase fluids with partial miscibility. In addition, existing models cannot be…
We present a combination of the recently developed double incremental expansion of potential energy surfaces with the well-established adaptive density-guided approach to grid construction. This unique methodology is based on the use of an…
This study explores the integration of the hyper-power sequence, a method commonly employed for approximating the Moore-Penrose inverse, to enhance the effectiveness of an existing preconditioner. The approach is closely related to…
In this work we illustrate our novel quantitative simulation approach for dense amorphous polymer systems, as discussed in our previous work[Kulkarni et al., A Novel Approach for Lattice Simulations of Polymer Chains in Dense Amorphous…
We introduce methods for estimating the spectral density of a random field on a $d$-dimensional lattice from incomplete gridded data. Data are iteratively imputed onto an expanded lattice according to a model with a periodic covariance…
The accuracy of the free-surface lattice Boltzmann method (FSLBM) depends significantly on the boundary condition employed at the free interface. Ideally, the chosen boundary condition balances the forces exerted by the liquid and gas…
We investigate the free convection processes in the vicinity of a spherical 1 kg mass standard by two- and three-dimensional direct numerical simulations using a spectral element method. Our focus is on the determination and suppression of…
The uncertainties in material and other properties of structures are usually spatially correlated. We introduce an efficient technique for representing and processing spatially correlated random fields in robust topology optimisation of…
Recently, the $P_1$-nonconforming finite element space over square meshes has been proved stable to solve Stokes equations with the piecewise constant space for velocity and pressure, respectively. In this paper, we will introduce its…
We study the global influence of curvature on the free energy landscape of two-dimensional binary mixtures confined on closed surfaces. Starting from a generic effective free energy, constructed on the basis of symmetry considerations and…
We generalize to three dimensions (3D) a recently developed improved multi-component pseudopotential lattice Boltzmann method and analyze its applicability to simulate flows through realistic porous media. The model is validated and…