Related papers: The minimal molecular surface
Ice formation is one of the most common and important processes on earth and almost always occurs at the surface of a material. A basic understanding of how the physicochemical properties of a material's surface affect its ability to form…
Kinetic simulations of collisionless (or weakly collisional) plasmas using the Vlasov equation are often infeasible due to high resolution requirements and the exponential scaling of computational cost with respect to dimension. Recently,…
A method is presented that can find the global minimum of very complex condensed matter systems. It is based on the simple principle of exploring the configurational space as fast as possible and of avoiding revisiting known parts of this…
Real-world data such as digital images, MRI scans and electroencephalography signals are naturally represented as matrices with structural information. Most existing classifiers aim to capture these structures by regularizing the regression…
Magnetic nanoparticles (MNPs) have been extensively used as contrasts and tracers for bioimaging, heating sources for tumor therapy, carriers for controlled drug delivery, and labels for magnetic immunoassays. Here, we describe a MNP…
We present a novel method, which we call dual minima hopping method (DMHM), that allows us to find the global minimum of the potential energy surface (PES) within density functional theory for systems where a fast but less accurate…
The quantum matter synthesizer (QMS) is a new quantum simulation platform in which individual particles in a lattice can be resolved and re-arranged into arbitrary patterns. The ability to spatially manipulate ultracold atoms and control…
Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) methods. More advanced models have also been proposed, using…
A multi-scale framework was recently proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent, where we…
We consider a surface $M$ immersed in $\mathbb{R}^3$ with induced metric $g=\psi\delta_2$ where $\delta_2$ is the two dimensional Euclidean metric. We then construct a system of partial differential equations that constrain $M$ to lift to a…
This paper presents for the first time an innovative instrument called an inverted scanning microwave microscope (iSMM), which is capable of noninvasive and label-free imaging and characterization of intracellular structures of a live cell…
Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within scientific simulation packages. Here, we present…
The propagation of surface plasmons on a quantum plasma half-space in the absence of any external confinement is investigated. By means of Quantum Hydrodynamic Model in the electrostatic limit it is found that the equilibrium density…
In order to rigorously evaluate the energy and dipole moment of a certain configuration of molecules one needs to solve the Schr\"odinger equation. Repeating this for many different configurations allows one to determine the potential…
The cloud-scale density, velocity dispersion, and gravitational boundedness of the interstellar medium (ISM) vary within and among galaxies. In turbulent models, these properties play key roles in the ability of gas to form stars. New high…
This work develops a multiscale solution decomposition (MSD) method for nonlocal-in-time problems to separate a series of known terms with multiscale singularity from the original singular solution such that the remaining unknown part…
The suppression of cosmological structure at small scales is a key signature of dark matter (DM) produced via freeze-in in the low-mass regime. We present a comprehensive analysis of its impact, incorporating recent constraints from Milky…
We decrease the $rms$ mean curvature and area of a variable surface with a fixed boundary by iterating a few times through a curvature-based variational algorithm. For a boundary with a known minimal surface, starting with a deliberately…
We present a general procedure to decompose Beyond the Standard Model (BSM) collider signatures presenting a Z2 symmetry into Simplified Model Spectrum (SMS) topologies. Our method provides a way to cast BSM predictions for the LHC in a…
The directional mean shift (DMS) algorithm is a nonparametric method for pursuing local modes of densities defined by kernel density estimators on the unit hypersphere. In this paper, we show that any DMS iteration can be viewed as a…