Related papers: Angular Gausslets
Basis sets of atomic orbitals are very efficient for density functional calculations but lack a systematic variational convergence. We present a variational method to optimize numerical atomic orbitals using a single parameter to control…
We developed a method to make GEM foils with a spherical geometry. Tests of this procedure and with the resulting spherical GEMs are presented. Together with a spherical drift electrode, a spherical conversion gap can be formed. This…
Quantum simulation of the electronic structure problem is one of the most researched applications of quantum computing. The majority of quantum algorithms for this problem encode the wavefunction using $N$ Gaussian orbitals, leading to…
We extensively develop a method of implementing mean-field calculations for deformed nuclei, using the Gaussian expansion method (GEM). This GEM algorithm has the following advantages: (i) it can efficiently describe the energy-dependent…
Deformed and spherical even-even nuclei are studied using a finite range simple effective interaction within the Hartree-Fock-Bogoliubov mean field approach. Different parameter sets of the interaction, corresponding to different…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
A simple approximate expression in real and reciprocal spaces is given for the static exchange-correlation kernel of a uniform electron gas interacting with the long-range part only of the Coulomb interaction. This expression interpolates…
Many-body calculations of the total energy of interacting Dirac electrons in finite graphene samples exhibit joint occurrence of cusps at angular momenta corresponding to fractional fillings characteristic of formation of incompressible…
We introduce a basis set consisting of three-dimensional Deslauriers--Dubuc wavelets and solve numerically the Schr\"odinger equations of H and He atoms and molecules $\mathrm{H}_2$, $\mathrm{H}_2^+$, and $\mathrm{LiH}$ with HF and DFT…
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…
The components of the radial correlation energy density are calculated and analyzed for the atoms from He to Ar. The components include the nucleus-electron potential correlation energy density, the kinetic correlation energy density and…
We study numerically the geometric entanglement in the Laughlin wave function, which is of great importance in condensed matter physics. The Slater determinant having the largest overlap with the Laughlin wave function is constructed by an…
Features of the angular distributions of accelerated atomic projectiles at grazing angles of incidence on the crystal surface are studied by using the computer simulation. The interaction between the projectiles and the crystal-lattice…
This article is an introduction to a new approach to first principles electronic structure calculation. The starting point is the Hartree-Fock-Roothaan equation, in which molecular integrals are approximated by polynomials by way of Taylor…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
Electronic nearsightedness is one of the fundamental principles governing the behavior of condensed matter and supporting its description in terms of local entities such as chemical bonds. Locality also underlies the tremendous success of…
Material electromagnetic duality symmetry requires a system to have equal electric and magnetic responses. Electromagnetic duality enables technologically important effects like artificial optical activity and zero back-scattering, is a…
In this article, a novel analytical approach is presented for the analysis of electromagnetic (EM) scattering from radially inhomogeneous spherical structures (RISSs) based on the duality principle. According to the spherical symmetry,…
Alignment of electrostatic potential between different atomic configurations is necessary for first-principles calculations of band offsets across interfaces and formation energies of charged defects. However, strong oscillations of this…
We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…