相关论文: Curvilinear coordinates for full-core atoms

Quantum computers promise to revolutionise electronic simulations by overcoming the exponential scaling of many-electron problems. While electronic wave functions can be represented using a product of fermionic unitary operators, shallow…

The dimensionality of an electronic quantum system is decisive for its properties. In 1D electrons form a Luttinger liquid and in 2D they exhibit the quantum Hall effect. However, very little is known about the behavior of electrons in…

We study the electronic properties of charged fullerenes and onion-like structures in the framework of a simple physical model and show the existence of a system of discrete short-lifetime quantum levels for electrons in the model well…

Quantum phases of naturally-occurring systems exhibit distinctive collective phenomena as manifestation of their many-body correlations, in contrast to our persistent technological challenge to engineer at will such strong correlations…

In this educational paper, we will discuss calculations on the hydrogen molecule both on classical and quantum computers. In the former case, we will discuss the calculation of molecular integrals that can then be used to calculate…

Efficient structure search is a major challenge in computational materials science. We present a modification of the basin hopping global geometry optimization approach that uses a curvilinear coordinate system to describe global trial…

Chemical short-range order (SRO) provides new opportunities for tuning alloy properties, but conventional computational thermodynamics frameworks such as CALPHAD, based on Bragg-Williams mean-field approximations, cannot properly describe…

We present a method which computes many-electron energies and eigenfunctions by a full configuration interaction which uses a basis of atomistic tight-binding wave functions. This approach captures electron correlation as well as atomistic…

Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many…

Within many-body perturbation theory we apply vertex corrections to various closed-shell atoms and to jellium, using a local approximation for the vertex consistent with starting the many-body perturbation theory from a DFT-LDA Green's…

A new quantum algebraic description of relativistic electrons, built on a conformal dynamical symmetry (SO(4,2)), has recently been proposed to treat localization in space-time. It is shown here that localization of an electron may be…

In this paper, we show some applications of algebraic curves to the construction of kernels of polar codes over a discrete memoryless channel which is symmetric w.r.t the field operations. We will also study the minimum distance of the…

Atomic orbitals underpin our understanding of electronic structure, providing intuitive descriptions of bonding, charge transfer, magnetism, and correlation effects. Despite their utility, an atomic basis that is adaptable, strictly…

Kolyvagin introduced the method of Euler systems to study the structure of Selmer groups of elliptic curves. In this semi-expository article, we prove the horizontal norm relations for the CM points on modular curves underlying Kolyvagin's…

We present a new formulation of ab initio molecular dynamics which exploits the efficiency of plane waves in adaptive curvilinear coordinates, and thus provides an accurate treatment of first-row elements. The method is used to perform a…

In this work, we propose an extension of the mixed Virtual Element Method (VEM) for bi-dimensional computational grids with curvilinear edge elements. The approximation by means of rectilinear edges of a domain with curvilinear geometrical…

A one-electron Schroedinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single-…

For the nonlinear vector curl-curl equation describing a monochromatic light wave in a Kerr medium, an exact reduction is suggested which results in a system of four ordinary differential equations, of the first order each, for functions of…

In this article, we combine the periodic sinc basis set with a curvilinear coordinate system for electronic structure calculations. This extension allows for variable resolution across the computational domain, with higher resolution close…

Variational ab-initio methods in quantum chemistry stand out among other methods in providing direct access to the wave function. This allows in principle straightforward extraction of any other observable of interest, besides the energy,…