Related papers: A parameter-free statistical model for two-dimensi…
The Kohn-Sham scheme of density functional theory is one of the most widely used methods to solve electronic structure problems for a vast variety of atomistic systems across different scientific fields. While the method is fast relative to…
A simple statistical model for the effects of dephasing on electron transport in one-dimensional quantum systems is introduced, which allows to adjust the degree of phase and momentum randomization independently. Hence, the model is able to…
An input-output model of a two-level quantum system in the Heisenberg picture is of bilinear form with constant system matrices, which allows the introduction of the concepts of controllability and observability in analogy with those of…
In this article we derive a useful expectation identity using the language of quantum statistical mechanics, where density matrices represent the state of knowledge about the system. This identity allows to establish relations between…
We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…
Parameterized tight-binding models fit to first principles calculations can provide an efficient and accurate quantum mechanical method for predicting properties of molecules and solids. However, well-tested parameter sets are generally…
The link of two concepts, indistinguishability and entanglement, with the energy-time uncertainty principle is demonstrated in a system composed of two strongly coupled bosonic modes. Working in the limit of a short interaction time, we…
We investigate a Kac-type many particle model that allows a reference-free description of plastic deformation. In the framework of the model a solid body is described by a set of particle positions. A lattice is fitted to the particle…
The quantum average energy decay and the purity decay are studied for a system particle as a function of the number of constituents of a discrete bath model. The system particle is subjected to two distinct physical situations: the harmonic…
Symmetry energy for asymmetric nuclear matter at subsaturation densitieswas investigated in the framework of an isospin-dependent quantum molecular dynamics model.Asingle ratio of neutrons and protons is comparedwith the experimental data…
Descriptions of molecular systems usually refer to two distinct theoretical frameworks. On the one hand the quantum pure state, i.e. the wavefunction, of an isolated system which is determined to calculate molecular properties and to…
The electronic structure of nanoscale moieties (such as molecules and quantum dots) governs the properties and performance of the bottom-up fabricated devices based on their assemblies. Accordingly, simple and faster experimental methods…
In two-dimensional noncommutive space for the case of both position - position and momentum - momentum noncommuting, a constraint between noncommutative parameters is investigated. The related topic of guaranteeing Bose - Einstein…
We theoretically study the decoherence of a two-level quantum system coupled to noisy environments exhibiting linear and quadratic fluctuations within the framework of a stochastic Liouville equation. It is shown that the intrinsic energy…
We examine quantum normal typicality and ergodicity properties for quantum systems whose dynamics are generated by Hamiltonians which have residual degeneracy in their spectrum and resonance in their energy gaps. Such systems can be…
A brief review of the nanoscale free-electron model of metal nanowires is presented. This continuum description of metal nanostructures allows for a unified treatment of cohesive and conducting properties. Conductance channels act as…
Using methods borrowed from machine learning we detect in a fully algorithmic way long range effects on local physical properties in a simple covalent system of carbon atoms. The fact that these long range effects exist for many…
Physical property of a single quantum object is governed by its precise atomic arrangement. The direct correlation of localized physical properties with the atomic structures has been therefore strongly desired but still limited in the…
We show that a newly proposed Shannon-like entropic measure of shape complexity applicable to spatially-localized or periodic mathematical functions known as configurational entropy (CE) can be used as a predictor of spontaneous decay rates…
An outstanding challenge in chemical computation is the many-electron problem where computational methodologies scale prohibitively with system size. The energy of any molecule can be expressed as a weighted sum of the energies of…