Related papers: Radial Gausslets
The rapidly growing interest in simulating condensed-phase materials using quantum chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic calculations. Unfortunately, most standard Gaussian basis…
Explicitly Correlated Gaussian basis is used to calculate the energies and wave functions of one dimensional few-electron systems in confinement potentials created by external potentials or coupling to light in cavity. The appearance and…
We introduce a new basis function (the spherical gaussian) for electronic structure calculations on spheres of any dimension $D$. We find \alert{general} expressions for the one- and two-electron integrals and propose an efficient…
In this paper, we consider the Dirac-Coulomb equation for many-particles, to describe the interaction between electrons in the system having many electrons. The four-component wave function will expanding into a finite basis-set, using…
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…
It is shown how unbound electron wave functions can be expanded in a suitably chosen localized basis sets for any desired range of energies. In particular, we focus on the use of gaussian basis sets, commonly used in first-principles codes.…
In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic ($B$ field)…
We present fully numerical electronic structure calculations on diatomic molecules exposed to an external magnetic field at the unrestricted Hartree-Fock limit, using a modified version of a recently developed finite element program,…
Cyclotron resonance has been measured in far-infrared transmission of GaAs/Al$_x$Ga$_{1-x}$As heterostructures with an etched hexagonal lateral superlattice. Non-linear dependence of the resonance position on magnetic field was observed as…
We derive a formalism, the separation method, for the efficient and accurate calculation of two-body matrix elements for a Gaussian potential in the cylindrical harmonic-oscillator basis. This formalism is of critical importance for…
The electronic properties of hydrogenated graphenes are investigated with the first-principles calculations. Geometric structures, energy bands, charge distributions, and density of states (DOS) strongly depend on the different…
Wavelet systems on the generalized Vilenkin groups are considered. An algorithmic method for the construction of orthogonal wavelet bases is presented. These bases consist of compactly supported test functions (i.e. functions whose Fourier…
Based on algebraic number theory we construct some families of rotated Dn-lattices with full diversity which can be good for signal transmission over both Gaussian and Rayleigh fading channels. Closed-form expressions for the minimum…
A simple method of variational calculations of the electronic structure of a two-electron atom/ion, primarily near the nucleus, is proposed. The method as a whole consists of a standard solution of a generalized matrix eigenvalue equation,…
Given strong local Dirichlet forms and $\mathbb{R}^N$-valued functions on a metrizable space, we introduce the concepts of geodesic distance and intrinsic distance on the basis of these objects. They are defined in a geometric and an…
Classical Hamming graphs are Cartesian products of complete graphs, and two vertices are adjacent if they differ in exactly one coordinate. Motivated by connections to unitary Cayley graphs, we consider a generalization where two vertices…
Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire electron-electron (EE) interaction energy. The charge…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
A general model for geometric structures on differentiable manifolds is obtained by deforming infinitesimal symmetries. Specifically, this model consists of a Lie algebroid, equipped with an affine connection compatible with the Lie…
Advances in nanotechnology now allow the creation of artificial atoms - engineered structures whose electronic states closely mimic those of real atoms. Understanding how these artificial atoms interact and bond is key to designing new…