Related papers: Water hexamer: Self-consistent phonons versus reve…
In calculations of heavy-atom molecules with the shape-consistent Relativistic Effective Core Potential (RECP), only valence and some outer-core shells are treated explicitly, the shapes of spinors are smoothed in the atomic core regions…
Various formulations of smooth-particle hydrodynamics (SPH) have been proposed, intended to resolve certain difficulties in the treatment of fluid mixing instabilities. Most have involved changes to the algorithm which either introduce…
Viscous hydrodynamics serves as a successful mesoscopic description of the Quark-Gluon Plasma produced in relativistic heavy-ion collisions. In order to investigate, how such an effective description emerges from the underlying microscopic…
The increase in renewable energy sources (RESs), like wind or solar power, results in growing uncertainty also in transmission grids. This affects grid stability through fluctuating energy supply and an increased probability of overloaded…
Algorithms for signal recovery in compressed sensing (CS) are often improved by stabilization techniques, such as damping, or the less widely known so-called fractional approach, which is based on the expectation propagation (EP) framework.…
Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies which is used in computational drug discovery. However, in…
We model the flow behaviour of dense melts of flexible and semiflexible ring polymers in the presence of walls using a hybrid multiscale approach. Specifically, we perform molecular dynamics simulations and apply the Irving-Kirkwood formula…
Generative models have advanced significantly in sampling material systems with continuous variables, such as atomistic structures. However, their application to discrete variables, like atom types or spin states, remains underexplored. In…
We have developed x-ray diffraction measurements with high energy-resolution and accuracy to study water structure at three different temperatures (7, 25 and 66 C) under normal pressure. Using a spherically curved Ge crystal an energy…
In the present article we carry out a molecular dynamics study of the core-softened system and show that the existence of the water-like anomalies in this system depends on the trajectory in $P-\rho-T$ space along which the behavior of the…
Normalizing flows (NFs) provide exact likelihoods and deterministic invertible sampling, but have historically lagged behind diffusion models for large-scale image generation. We identify a key obstacle: NFs are required to learn a single…
In the present paper, a fluid-particle coupling method is directly derived from the Navier-Stokes equations (NSE) by applying the concept of volume-filtering, yielding a physically consistent methodology to incorporate solid wall boundary…
We investigate dynamical coupling between water and amino acid side-chain residues in solvation dynamics by selecting residues often used as natural probes, namely tryptophan, tyrosine and histidine, located at different positions on…
We have discovered specific conditions for generic scattering systems to act as wave splitters that are robust to any change in relative amplitude or phase of an arbitrary injected waveform. Specifically for complex systems with tunable…
Correspondence problems are often modelled as quadratic optimization problems over permutations. Common scalable methods for approximating solutions of these NP-hard problems are the spectral relaxation for non-convex energies and the…
Fluid-dynamics simulations of global solar convection are a critically important tool for assessing the dynamics of the solar interior. However, simulation studies with a fully compressible hydrodynamics code are not yet common. The…
Free energy sampling methods allow studying the full dynamics of activated processes. Unfortunately, the affordable accuracy of the potential describing the energy and forces of the system is usually rather low. Here we introduce a new…
Molecular dynamics simulations are performed to study the temperature-dependent dynamics and structures of the hydration shells of elastin-like and collagen-like peptides. For both model peptides, it is consistently observed that, upon…
Organic solar cells (OSCs) have recently shown a rapid improvement in their performance, bringing power conversion efficiencies (PCEs) closer to the point where commercial applications of the technology become viable. However, the low…
High-order entropy stable summation-by-parts (SBP) schemes are a class of robust and accurate numerical methods for hyperbolic conservation laws that are numerically stable at arbitrary order without the need for artificial stabilization.…