Related papers: Fast and accurate multidimensional free energy int…
We propose novel algorithms combining accelerated gradient flows with linearized projection-free treatments of non-convex constraints and BDF pseudo-temporal discretization for quadratic energy minimization. A general framework is developed…
The conventional Artificial Potential Field (APF) is fundamentally limited by the local minima issue and its inability to account for the kinematics of moving obstacles. This paper addresses the critical challenge of autonomous collision…
Likelihood-free inference is quickly emerging as a powerful tool to perform fast/effective parameter estimation. We demonstrate a technique of optimizing likelihood-free inference to make it even faster by marginalizing symmetries in a…
This paper presents a robust computationally efficient real-time collision avoidance algorithm for Unmanned Aerial Vehicle (UAV), namely Memory-based Wall Following-Artificial Potential Field (MWF-APF) method. The new algorithm switches…
Surface integral equation (SIE) methods are of great interest for the efficient electromagnetic modeling of various devices, from integrated circuits to antenna arrays. Existing acceleration algorithms for SIEs, such as the adaptive…
Acoustic wave propagation through a homogeneous material embedded in an unbounded medium can be formulated as a boundary integral equation and accurately solved with the boundary element method. The computational efficiency deteriorates at…
We present a general extension of the metadynamics allowing for an automatic sampling of quantum property manifolds (ASQPM) giving rise to functional landscapes that are analogous to the potential energy surfaces in the frame of the…
The Immersed Boundary (IB) method of Peskin (J. Comput. Phys., 1977) is useful for problems involving fluid-structure interactions or complex geometries. By making use of a regular grid that is independent of the geometry, the IB framework…
This paper presents a unified and computationally efficient framework for predicting incompressible, irrotational (potential) flow around multiple immersed bodies in two-dimensional domains, with particular emphasis on quantifying…
This paper presents a new boundary integral equation (BIE) method for simulating particulate and multiphase flows through periodic channels of arbitrary smooth shape in two dimensions. The authors consider a particular system---multiple…
We present a method for determining the free energy dependence on a selected number of collective variables using an adaptive bias. The formalism provides a unified description which has metadynamics and canonical sampling as limiting…
The free energy plays a fundamental role in descriptions of many systems in continuum physics. Notably, in multiphysics applications, it encodes thermodynamic coupling between different fields. It thereby gives rise to driving forces on the…
Boolean matrix has been used to represent digital information in many fields, including bank transaction, crime records, natural language processing, protein-protein interaction, etc. Boolean matrix factorization (BMF) aims to find an…
In this paper we develop a methodology for the mesoscale simulation of strong electrolytes. The methodology is an extension of the Fluctuating Immersed Boundary (FIB) approach that treats a solute as discrete Lagrangian particles that…
We present a local detection method for dissipative particle dynamics (DPD) involving arbitrarily shaped geometric three-dimensional domains. By introducing an indicator variable of boundary volume fraction (BVF) for each fluid particle,…
A novel smooth immersed boundary method (IBM) based on a direct-forcing formulation is proposed to simulate incompressible dense particle-laden flows. This IBM relies on a regularization of the transfer function between the Eulerian grid…
Alumina and aluminum oxyhydroxides underpin chemical-engineering technologies from heterogeneous catalysis, corrosion protection, functional coatings, energy-storage devices, to biomedical components. Yet molecular models that predictively…
In simulating charged systems, it is often useful to treat some ionic components of the system at the mean-field level and solve the Poisson-Boltzmann (PB) equation to get their respective density profiles. The numerically intensive task of…
Ab initio molecular dynamics (AIMD) with hybrid density functionals and plane wave basis is computationally expensive due to the high computational cost of exact exchange energy evaluation. Recently, we proposed a strategy to combine…
An efficient solver for the three dimensional free-space Poisson equation is presented. The underlying numerical method is based on finite Fourier series approximation. While the error of all involved approximations can be fully controlled,…