Related papers: Combining Slater-type orbitals and effective core …
Excited-state electronic structure in strongly correlated systems remains challenging due to the exponential scaling of the many-body Hilbert space and the difficulty of constructing systematically controlled active spaces. Building on the…
The optimized effective potential (OEP) method allows for calculation of the local, effective single particle potential of density functional theory for explicitly orbital-dependent approximations to the exchange-correlation energy…
The series expansion formulae are established for the one- and two-center charge densities over complete orthonormal sets of exponential type orbitals introduced by the author. Three-center overlap integrals of appearing in these relations…
This work describes the fully analytical method for calculation of the molecular integrals over Slater-type orbitals with non-integer principal quantum numbers. These integrals are expressed through relativistic molecular auxiliary…
Relativistic quantum systems that admit scattering experiments are quantitatively described by effective field theories, where $S$-matrix kinematics and symmetry considerations are encoded in the operator spectrum of the EFT. In this paper…
Based on a parametric point-wise decomposition, a kind of isospectral deformation, of the exact one-particle probability density of an externally confined, analytically solvable interacting two-particle model system we introduce the…
Slater-Condon rules are at the heart of any quantum chemistry method as they allow to simplify $3N$-dimensional integrals as sums of 3- or 6-dimensional integrals. In this paper, we propose an efficient implementation of those rules in…
Current-spin density functional theory (CSDFT) provides a framework to describe interacting many-electron systems in a magnetic field which couples to both spin- and orbital-degrees of freedom. Unlike in usual (spin-) density functional…
We present an evaluation of CSP-MACE-{\AA}, a machine learning interatomic potential intended to replace DFT in crystal structure prediction (CSP). We decompose the total energy into separate intramolecular and intermolecular components.…
Relativistic correction to the Coulomb interaction is considered for strongly correlated electron orbitals. The atomic representation of the Coulomb-Breit interaction and its physical origin are clarified, to generalize a concept of the…
A new approach to approximate the kinetic-energy-functional dependent component ($v_t[\rho_A,\rho_B](\vec{r})$) of the effective potential in one-electron equations for orbitals embedded in a frozen density environment (Eqs. 20-21 in…
We have built a database of ab-initio total energies for elemental Boron in over 60 hypothetical crystal structures of varying coordination $Z$, such that every atom is equivalent. Fitting to each subset with a particular $Z$, we extract a…
Spin-orbit coupling (SOC) drives interesting and non-trivial phenomena in solid state physics, ranging from topological to magnetic to transport properties. Thorough study of such phenomena often require effective models where SOC term is…
A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy…
The Bethe-Salpeter equation (BSE) is currently the state of the art in the description of neutral electron excitations in both solids and large finite systems. It is capable of accurately treating charge-transfer excitations that present…
Effective oscillator strength distributions are systematically generated and tabulated for the alkali atoms, the alkaline-earth atoms, the alkaline-earth ions, the rare gases and some miscellaneous atoms. These effective distributions are…
A review of recent lattice calculations of nucleon structure and matrix elements of operators in nucleons is presented. It primarily covers developments in the calculation of the matrix elements of the scalar, tensor, pseudo-scalar,…
We describe a method for imposing the correct electron-nucleus (e-n) cusp in molecular orbitals expanded as a linear combination of (cuspless) Gaussian basis functions. Enforcing the e-n cusp in trial wave functions is an important asset in…
We revisited the electronic structure parameters used to interpret the hyperfine structure of neutral polonium. We used a computational scheme that treats relativistic and high-order electronic correlation effects within the coupled cluster…
The problem of evaluating potential integrals on planar triangular elements has been addressed using a polar coordinate decomposition. The resulting formulae are general, exact, easily implemented, and have only one special case, that of a…