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We propose a hybrid deterministic and stochastic approach to achieve extended time scales in atomistic simulations that combines the strengths of molecular dynamics (MD) and Monte Carlo (MC) simulations in an easy-to-implement way. The…
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
The recently re-discovered multipole vector approach to understanding the harmonic decomposition of the cosmic microwave background traces its roots to Maxwell's Treatise on Electricity and Magnetism. Taking Maxwell's directional derivative…
Highly oscillatory differential equations present significant challenges in numerical treatments. The Modulated Fourier Expansion (MFE), used as an ansatz, is a commonly employed tool as a numerical approximation method. In this article,…
We present a new approach based on the static density functional theory (DFT) to describe paramagentic MnO, which is a representative paramagnetic Mott insulator. We appended the spin noncollinearity and the canonical ensemble to the…
Hybrid quantum mechanical-molecular mechanical (QM/MM) simulations are widely used in enzyme simulation. Over ten convergence studies of QM/MM methods have revealed over the past several years that key energetic and structural properties…
Photomultiplier tubes (PMTs) are widely deployed at neutrino and dark matter experiments for photon counting. When multiple photons hit a PMT consecutively, their photo-electron (PE) pulses pile up to hinder the precise measurements of the…
The efficiency of reservoir simulation is important for automated history matching (AHM) and production optimization, etc. The fast marching marching method (FMM) has been used for efficient reservoir simulation. FMM can be regarded as a…
Scanning Probe Microscopy (SPM) is the primary tool for exploring nanoscale functionality, yet standard single-frequency operation is fundamentally limited, because the dynamic tip-sample interaction is mathematically underdetermined. While…
Micromagnetic simulations are used to examine the effects of cubic and axial anisotropy, magnetostatic interactions and temperature on M-H loops for a collection of magnetic dipoles on fcc and sc lattices. We employ a simple model of…
This paper reviews standard oversampling strategies as performed in the Multiscale Finite Element Method (MsFEM). Common to those approaches is that the oversampling is performed in the full space restricted to a patch but including coarse…
The study of the long time conservation for numerical methods poses interesting and challenging questions from the point of view of geometric integration. In this paper, we analyze the long time energy and magnetic moment conservations of…
Numerical solutions to fractional differential equations can be extremely computationally intensive due to the effect of non-local derivatives in which all previous time points contribute to the current iteration. In finite difference…
We present an efficient real space formalism for hybrid exchange-correlation functionals in generalized Kohn-Sham density functional theory (DFT). In particular, we develop an efficient representation for any function of the real space…
A method is advanced allowing for fast regulation of magnetization direction in magnetic nanosystems. The examples of such systems are polarized nanostructures, magnetic nanomolecules, magnetic nanoclusters, magnetic graphene, dipolar and…
We propose a multi-shell sampling grid and develop corresponding transforms for the accurate reconstruction of the diffusion signal in diffusion MRI by expansion in the spherical polar Fourier (SPF) basis. The transform is exact in the…
This paper represents a detailed theoretical study of the role of the longrange magnetic dipole-dipole interaction evidenced by the ferromagnetic resonance (FMR) spectra for the ordered arrays of cubic nanoparticles. We show that the size…
Meshfree methods for in silico modelling and simulation of cardiac electrophysiology are gaining more and more popularity. These methods do not require a mesh and are more suitable than the Finite Element Method (FEM) to simulate the…
Complex systems often show macroscopic coherent behavior due to the interactions of microscopic agents like molecules, cells, or individuals in a population with their environment. However, simulating such systems poses several…