Related papers: Combining Slater-type orbitals and effective core …
The interplay between spin and orbital degrees of freedom gives rise to a variety of emergent phases in correlated 4d and 5d transition-metal systems. Strong spin-orbit coupling (SOC) significantly alters Jahn-Teller (JT) physics, often…
We present a novel method for minimizing the effects of radiative depolarization in electron storage rings by use of vertical orbit bumps in the arcs. Electron polarization is directly characterized by the RMS of the so-called spin orbit…
The accurate description of nuclear quantum effects, such as zero-point energy, is important for modeling a wide range of chemical and biological processes. Within the nuclear-electronic orbital (NEO) approach, such effects are incorporated…
An analytic description of laser-assisted electron-atom scattering (LAES) in an elliptically polarized field is presented using time-dependent effective range (TDER) theory to treat both electron-laser and electron-atom interactions…
We investigate the potential of elastic scattering of energetic ions for compositional analysis of magnetic colloidal nanocrystals. Thin layers of nanocrystals deposited by spin coating on Si-wafers are investigated by two different set-ups…
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…
The constant potential molecular dynamics simulation method proposed by Siepmann and Sprik and reformulated later by Reed (SR-CPM) has been widely employed to investigate the metallic electrolyte/electrode interfaces, especially for…
Dilatons, the CP-even pseudo-Nambu-Goldstone bosons arising from spontaneous scale symmetry breaking, offer a compelling alternative to axion-like particles (ALPs) yet lack a comprehensive low-energy framework. We address this by…
Based on the extended optical model approach in which the polarization potential is decomposed into direct reaction (DR) and fusion parts, simultaneous $\chi^{2}$ analyses are performed for elastic scattering and fusion cross section data…
We propose a computational method that simplifies drastically the inclusion of spin-orbit interaction in density functional theory implemented on localised atomic orbital basis sets. Our method is based on a well-known procedure for…
The effective potential energy of the particles in the field of rotating uniformly magnetized celestial body is investigated. The axis of rotation coincides with the axis of the magnetic field. Electromagnetic field of the body is composed…
An experimental proposal for realizing spin-orbit (SO) coupling of pseudospin-1 in the ground manifold $^1\Sigma(\upsilon=0)$ of (bosonic) bialkali polar molecules is presented. The three spin components are composed of the ground…
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 a formalism for studying the radiation-matter interaction in multilayered dielectric structures with active semiconductor quantum wells patterned with an in-plane periodic lattice. The theory is based on the diagonalization of…
We present a fast algorithm to calculate Coulomb/exchange integrals of prolate spheroidal electronic orbitals, which are the exact solutions of the single-electron, two-center Schr\"odinger equation for diatomic molecules. Our approach…
We present a new linear scaling method for the energy minimization step of semiempirical and first-principles Hartree-Fock and Kohn-Sham calculations. It is based on the self-consistent calculation of the optimum localized orbitals of any…
Spherical Harmonic Gaussian type orbitals and Slater functions can be expressed using spherical coordinates or a linear combinations of the appropriate Cartesian functions. General expressions for the transformation coefficients between the…
We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…
We prove the general chemical potential theorem: the noninteracting one-electron orbital energies in DFT ground states and $\Delta$SCF excited states are corresponding chemical potentials of electron addition or removal, from an…
We have derived a new method which allows to compute the full and the Pauli reference kinetic potentials for atoms and molecules in a real space representation. This is done by applying the optimized effective potential (OEP) method to…