相关论文: Analytical and numerical expressions for the numbe…
This document presents a combinatorial framework for analyzing assembly systems using generating functions. We explore the theory through concrete examples, such as linear polymers, and develop recursive equations to characterize valid…
Semilocal exchange-correlation functionals are the most accurate, realistic and widely used ones to describe the complex many-electron effects of two-dimensional quantum systems. Beyond local density approximation, the generalized gradient…
We present a comprehensive investigation of electron capture (EC) ratios spanning a broad range of atomic numbers. The study employs a self-consistent computational method that incorporates electron screening, electron correlations, overlap…
With the development of low order scaling methods for performing Kohn-Sham Density Functional Theory, it is now possible to perform fully quantum mechanical calculations of systems containing tens of thousands of atoms. However, with an…
The understanding of clustering aspects at the ground state of nuclei and in fast rotating ones within the framework of covariant density functional theory has been reviewed and reanalyzed. The appearance of many exotic nuclear shapes in…
Evolution consists of distinct stages: cosmological, biological, linguistic. Since biology verges on natural sciences and linguistics, we expect that it shares structures and features from both forms of knowledge. Indeed, in DNA we…
A method is presented that allows exact calculations of fragment multiplicity distributions for a canonical ensemble of non-interacting clusters. Fragmentation properties are shown to depend on only a few parameters. Fragments are shown to…
The Generalized Fermi Breakup recently demonstrated to be formally equivalent to the Statistical Multifragmentation Model, if the contribution of excited states are included in the state densities of the former, is implemented. Since this…
An alternative method to the density matrix formalism for the derivation of general expressions of the interaction of polarized atoms with polarized photons and electrons is presented. The expression for the cross-section describing the…
Quantum superposition says that any physical system simultaneously exists in all of its possible states, the number of which is exponential in the number of entities composing the system. The strength of presence of each possible state in…
The collective structure of atomic nuclei intermediate between spherical and quadrupole deformed structure presents challenges to theoretical understanding. However, models have recently been proposed in terms of potentials which are soft…
How, in principle, could one solve the atomic structure of a quasicrystal, modeled as a random tiling decorated by atoms, and what techniques are available to do it? One path is to solve the phase problem first, obtaining the density in a…
Nanowire double quantum dots occupied by an even number of electrons are investigated in the context of energy level structure revealed by electric dipole spin resonance measurements. We use numerically exact configuration interaction…
The simulation of molecular electronic structure is an important application of quantum devices. Recently, it has been shown that quantum devices can be effectively combined with classical supercomputing centers in the context of the…
We present a quaternion inspired formalism specifically developed to evaluate the intensity of the electrical current that traverses a single molecule connected to two semi-infinite electrodes as the applied external bias is varied. The…
Atomic effective one-electron potentials in a compact analytic form in terms of a few Gaussian charge distributions are developed, for Hydrogen through Nobelium, for starting molecular electronic structure calculations by a simple…
An exponential interaction is constructed so that one-dimensional atoms and chains of atoms mimic the general behavior of their three-dimensional counterparts. Relative to the more commonly used soft-Coulomb interaction, the exponential…
The calculation of the full counting statistics of the charge within a finite interval of an interacting one-dimensional system of electrons is a fundamental, yet as of now unresolved problem. Even in the non-interacting case, charge…
In this article, we consider the extended Kohn-Sham model for atoms subjected to cylindrically-symmetric external potentials. The variational approximation of the model and the construction of appropriate discretization spaces are detailed…
The Atomic Cluster Expansion (Drautz, Phys. Rev. B 99, 2019) provides a framework to systematically derive polynomial basis functions for approximating isometry and permutation invariant functions, particularly with an eye to modelling…