Related papers: Definition of Systematic, Approximately Separable …
While modern optics is largely a physics of harmonic oscillators and two-by-two matrices, it is possible to learn about some hidden properties of the two-by-two matrix from optical systems. Since two-by-two matrices can be divided into…
Mass spectrometry (MS) is an important technique for chemical profiling which calculates for a sample a high dimensional histogram-like spectrum. A crucial step of MS data processing is the peak picking which selects peaks containing…
Research in combinatorics has often explored the asymmetric simple exclusion process (ASEP). The ASEP, inspired by examples from statistical mechanics, involves particles of various species moving around a lattice. With the traditional ASEP…
We review some recently published methods to represent atomic neighbourhood environments, and analyse their relative merits in terms of their faithfulness and suitability for fitting potential energy surfaces. The crucial properties that…
Semiflexible polymers in concentrated lyotropic solution are studied within a bead-spring model by molecular dynamics simulations, focusing on the emergence of a smectic A phase and its properties. We systematically vary the density of the…
We introduce a local order metric (LOM) that measures the degree of order in the neighborhood of an atomic or molecular site in a condensed medium. The LOM maximizes the overlap between the spatial distribution of sites belonging to that…
The Dynamical Graph Grammar (DGG) formalism can describe complex system dynamics with graphs that are mapped into a master equation. An exact stochastic simulation algorithm may be used, but it is slow for large systems. To overcome this…
Commonly-used clustering algorithms usually find ellipsoidal, spherical or other regular-structured clusters, but are more challenged when the underlying groups lack formal structure or definition. Syncytial clustering is the name that we…
The path-integral formulation of the statistical mechanics of quantum many-body systems is described, with the purpose of introducing practicaltechniques for the simulation of solids. Monte Carlo and molecular dynamics methods for…
We propose explicit symplectic integrators of molecular dynamics (MD) algorithms for rigid-body molecules in the canonical and isothermal-isobaric ensembles. We also present a symplectic algorithm in the constant normal pressure and lateral…
Through the analysis of density of states (DOS), we study two different kinds of cyclic molecules, a sodium atomic circle and a Polycyclic Aromatic Hydrocarbons (PAH) molecule respectively under an external magnetic field. The results of…
We report a novel multi-scale simulation methodology to quantitatively predict the thermodynamic behaviour of polymer mixtures, that exhibit phases with broken orientational symmetry. Our system consists of a binary mixture of oligomers and…
Semiclassical periodic orbit theory is used in many branches of physics. However, most applications of the theory have been to systems which involve only single particle dynamics. In this work, we develop a semiclassical formalism to…
Models which allow an explicit application to structurally modulated substances are reviewed within the frame of a symmetry-based approach starting from discrete lattice theory. Focus is set on models formulated in terms of local variables…
A new approach for integration of motion in many-body systems of interacting polyatomic molecules is proposed. It is based on splitting time propagation of pseudo-variables in a modified phase space, while the real translational and…
Recent development of structure-preserving geometric particle-in-cell (PIC) algorithms for Vlasov-Maxwell systems is summarized. With the arriving of 100 petaflop and exaflop computing power, it is now possible to carry out direct…
Scanning probe microscopy (SPM) investigations of on-surface chemistry on passivated silicon have only shown in-plane chemical reactions, and studies on bare silicon are limited in facilitating additional reactions…
The spatial suppression of order parameter fluctuations in a critical media produces Critical Casimir forces acting on confining surfaces. This scenario is realized in a critical binary mixture near the demixing transition point that…
Matrices are built and designed by applying procedures from lower order matrices. Matrix tensor products, direct sums or multiplication of matrices are such procedures and a matrix built from these is said to be a {\em separable} matrix. A…
We introduce a new numerical method for the time-dependent Maxwell equations on unstructured meshes in two space dimensions. This relies on the introduction of a new mesh, which is the barycentric-dual cellular complex of the starting…