Related papers: Definition of Systematic, Approximately Separable …
Particle-in-cell codes usually represent large groups of particles as a single macroparticle. These codes are computationally efficient but lose information about the internal structure of the macroparticle. To improve the accuracy of these…
A semiempirical parametric method is proposed for modeling three-dimensional (time-resolved) vibronic spectra of polyatomic molecules. The method is based on the use of the fragment approach in the formation of molecular models for excited…
This communication is both a pedagogical note for understanding polyatomic modelling in kinetic theory and a ''cheat sheet'' for a series of corresponding concepts and formulas. We explain, detail and relate three possible approaches for…
We present an approach for the calculation of spin density distributions for molecules that require very large active spaces for a qualitatively correct description of their electronic structure. Our approach is based on the density-matrix…
A small deformation controlled by four free parameters to the Schwarzschild metric could be referred to a nonspinning black hole solution in alternative theories of gravity. Because such a non-Schwarzschild metric can be changed into a…
The definition of complexity through Statistical Complexity Measures (SCM) has recently seen major improvements. Mostly, effort is concentrated in measures on time series. We propose a SCM definition for spatial dynamical systems. Our…
The representation of the potential energy surfaces of atom molecule or molecular dimers interactions should account faithfully for the symmetry properties of the systems, preserving at the same time a compact analytical form. To this aim,…
Our previous work on quantum kinematics and coherent states over finite configuration spaces is extended: the configuration space is, as before, the cyclic group Z_n of arbitrary order n=2,3,..., but a larger group - the non-Abelian…
We present a quantitative measure of physical complexity, based on the amount of information required to build a given physical structure through self-assembly. Our procedure can be adapted to any given geometry, and thus to any given type…
Measuring similarities/dissimilarities between atomic structures is important for the exploration of potential energy landscapes. However, the cell vectors together with the coordinates of the atoms, which are generally used to describe…
Multiple clustering aims at discovering diverse ways of organizing data into clusters. Despite the progress made, it's still a challenge for users to analyze and understand the distinctive structure of each output clustering. To ease this…
Symmetry is at the heart of much of mathematics, physics, and art. Traditional geometric symmetry groups are defined in terms of isometries of the ambient space of a shape or pattern. If we slightly generalize this notion to allow the…
Dedicated treatment of symmetries in satisfiability problems (SAT) is indispensable for solving various classes of instances arising in practice. However, the exploitation of symmetries usually takes a black box approach. Typically,…
Ordered chains (such as chains of amino acids) are ubiquitous in biological cells, and these chains perform specific functions contingent on the sequence of their components. Using the existence and general properties of such sequences as a…
Polymer-Attenuated Coulombic Self-Assembly (PACS) is a flexible experimental approach for generating crystals from simple colloidal building blocks. The central components are charged spherical particles coated with a polymer brush that…
Spatial numerical integration is essential for finite element analysis. Currently, numerical integration schemes, mostly based on Gauss quadrature, are widely used. Herein, we present an alternative semi-analytical approach for mass matrix…
A parallel implementation of coupled spin-lattice dynamics in the LAMMPS molecular dynamics package is presented. The equations of motion for both spin only and coupled spin-lattice dynamics are first reviewed, including a detailed account…
Supmech, which is noncommutative Hamiltonian mechanics \linebreak (NHM) (developed in paper I) with two extra ingredients : positive observable valued measures (PObVMs) [which serve to connect state-induced expectation values and classical…
A symmetry classification of possible interactions in a diatomic molecular chain is provided. For nonlinear interactions the group of Lie point transformations, leaving the lattice invariant and taking solutions into solutions, is at most…
A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…