Related papers: The particle-hole map: formal derivation and numer…
We solve the Dynamical Mean Field Theory equations for the Hubbard model away from the particle-hole symmetric case using the Density Matrix Renormalization Group method. We focus our study on the region of strong interactions and finite…
The port-Hamiltonian formulation is a powerful method for modeling and interconnecting systems of different natures. In this paper, the port-Hamiltonian formulation in tensorial form of a thick plate described by the Mindlin-Reissner model…
Electronic transitions involving core-level orbitals offer a localized, atomic-site and element specific peek window into statistical systems such as molecular liquids. Although formally understood, the complex relation between structure…
Classical empirical force fields have dominated biomolecular simulation for over 50 years. Although widely used in drug discovery, crystal structure prediction, and biomolecular dynamics, they generally lack the accuracy and transferability…
A particle-in-cell algorithm is derived with a canonical Poisson structure in the formalism of finite element exterior calculus. The resulting method belongs to the class of gauge-compatible splitting algorithms, which exactly preserve…
In a recent paper the first and the third authors introduced the notion of horizontal \alpha-harmonic map, with respect to a given C^1 planes distribution P_T on all R^m. The goal of this paper is to investigate compactness and quantization…
To identify an analytical relation between the properties of polymers and their's monomer a Metal-Molecule-Metal (MMM) junction has been presented as an interesting and widely used object of research in which the molecule is a polymer which…
A localised particle in Quantum Mechanics is described by a wave packet in position space, regardless of its energy. However, from the point of view of General Relativity, if the particle's energy density exceeds a certain threshold, it…
The density profiles of dark matter haloes can potentially probe dynamics, fundamental physics, and cosmology, but some of the most promising signals reside near or beyond the virial radius. While these scales have recently become…
We present HSIM: a dedicated pipeline for simulating observations with the HARMONI integral field spectrograph on the European Extremely Large Telescope. HSIM takes high spectral and spatial resolution input data-cubes, encoding physical…
Path integral Monte Carlo (PIMC) simulations are used to calculate the momentum distribution of the homogeneous electron gas at finite temperature. This is done by calculating the off-diagonal elements of the real-space density matrix,…
The one-particle reduced density-matrix (1-RDM) functional theory is a promising alternative to density-functional theory (DFT) that uses the 1-RDM rather than the electronic density as a basic variable. However, long-standing challenges…
We propose a concept of interfacial symmetries such as interfacial particle-hole symmetry and interfacial time-reversal symmetry, which appear in interfaces between two regions related to each other by particle-hole or time-reversal…
We present in this paper a framework which leverages the underlying topology of a data set, in order to produce appropriate coordinate representations. In particular, we show how to construct maps to real and complex projective spaces,…
Numerous physical phase plates (PP) for phase-contrast enhancement in transmission electron microscopy (TEM) have been proposed and studied with the hole-free or Volta PP having a high impact and interest in recent years. This study is…
Introduction Path Integrals - Introduction - Propagator - Free Particle - Path Integral Representation of Quantum Mechanics - Particle on a Ring - Particle in a Box - Driven Harmonic Oscillator - Semiclassical Approximation - Imaginary Time…
Three-dimensional field distributions from realistic beamline elements can be obtained only by measurement or by numerical solution of a boundary-value problem. In numerical charged-particle map generation, fields along a reference…
We use the homological perturbation lemma to produce explicit formulas computing the class in the twisted de Rham complex represented by an arbitrary polynomial. This is a non-asymptotic version of the method of Feynman diagrams. In…
The adsorption of an ideal heteropolymer loop at a potential point well is investigated within the frameworks of a standard random matrix theory. On the basis of semi-analytical/semi-numerical approach the histogram of transition points for…
The simulation of intrinsic contributions to molecular properties holds the potential to allow for chemistry to be directly inferred from changes to electronic structures at the atomic level. In the present study, we demonstrate how such…