Related papers: Fast and accurate multidimensional free energy int…
This paper presents a new method for enhancing Alternating Current Power Flow (ACPF) analysis. The method integrates the Newton-Raphson (NR) method with Enhanced-Gradient Descent (GD) and computational graphs. The integration of renewable…
Variational inference in probabilistic graphical models aims to approximate fundamental quantities such as marginal distributions and the partition function. Popular approaches are the Bethe approximation, tree-reweighted, and other types…
Accurate free-energy estimation is essential in molecular simulation, yet the periodic boundary conditions (PBC) commonly used in computer simulations have rarely been explicitly exploited. Equilibrium methods such as umbrella sampling,…
We present a fast, adaptive multiresolution algorithm for applying integral operators with a wide class of radially symmetric kernels in dimensions one, two and three. This algorithm is made efficient by the use of separated representations…
A new topography adapted mesh generation process tailored to simulate Atmospheric Boundary Layer (ABL) flows on complex terrains is presented. The mesher is fully automatic given: the maximum and minimum surface mesh size, the size of the…
Many materials processes and properties depend on the anisotropy of the energy of grain boundaries, i.e.~on the fact that this energy is a function of the five geometric degrees of freedom (DOF) of the interface. To access this parameter…
Experimentally-measured pressure fields play an important role in understanding many fluid dynamics problems. Unfortunately, pressure fields are difficult to measure directly with non-invasive, spatially resolved diagnostics, and…
We present Advancing Front Mapping (AFM), a provably robust algorithm for the computation of surface mappings to simple base domains. Given an input mesh and a convex or star-shaped target domain, AFM installs a (possibly refined) version…
A solver for the Poisson equation for 1D, 2D and 3D regular grids is presented. The solver applies the convolution theorem in order to efficiently solve the Poisson equation in spectral space over a rectangular computational domain.…
Flows in which the primary features of interest do not rely on high-frequency acoustic effects, but in which long-wavelength acoustics play a nontrivial role, present a computational challenge. Integrating the entire domain with…
Controlling the properties of organic/inorganic materials requires detailed knowledge of their molecular adsorption geometries. This is often unattainable, even with current state-of-the-art tools. Visualizing the structure of complex…
Biased sampling methods such as the Temperature Accelerated Sliced Sampling (TASS), which can explore high dimensional collective variable (CV) space, is of great interest in free energy calculations. Such methods can efficiently sample…
We develop a method to fit high-temperature Gibbs free energy data for the development of interatomic potentials for atomic systems. The approach is based on Hamiltonian thermodynamic integration, enabling the identification of suitable…
This study proposes a novel adaptive finite volume-particle method (AFVPM) for accurate and efficient free surface flow simulations. The proposed AFVPM synergistically combines the Eulerian finite volume method (FVM) on unstructured meshes…
The calculation of the interfacial free energy between two thermodynamic phases is crucial across various fields, including materials science, chemistry, and condensed matter physics. In this study, we apply an existing thermodynamic…
This paper presents a grid-free simulation algorithm for the fully three-dimensional Vlasov--Poisson system for collisionless electron plasmas. We employ a standard particle method for the numerical approximation of the distribution…
Accurate, global Potential Energy Surfaces (PES) expressed in sum-of-products (SOP) form are a prerequisite for efficient high-dimensional quantum dynamics simulations using the MCTDH method. This work introduces a methodology for…
Interactions between surfaces and proteins occur in many vital processes and are crucial in biotechnology: the ability to control specific interactions is essential in fields like biomaterials, biomedical implants and biosensors. In the…
High-fidelity complex engineering simulations are highly predictive, but also computationally expensive and often require substantial computational efforts. The mitigation of computational burden is usually enabled through parallelism in…
A numerical method based on smoothed particle hydrodynamics with adaptive spatial resolution (SPH-ASR) was developed for simulating free surface flows. This method can reduce the computational demands while maintaining the numerical…