Related papers: Combining Slater-type orbitals and effective core …
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
An improved algorithm to evaluate the nonrelativistic three-electron Hylleraas-Configuration Interaction (Hy-CI) kinetic energy integrals over Slater orbitals and the Hamiltonian in Hylleraas coordinates is shown. The resulting analytical…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
Most nuclear structure calculations, even for full configuration interaction approaches, are performed within truncated model spaces. These require consistent transformations of the Hamiltonian and operators to account for the missing…
The simple method outlined in our earlier paper [B.Padhy, Orissa Journal of Physics, vol.19, No.1, p.1, February 2012] has been utilized here for analytic evaluation of three different five-electron atomic integrals with integrands…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…
Slater basis functions have desirable properties that can improve electronic structure simulations, but improved numerical integration methods are needed. This work builds upon the SlaterGPU library for evaluation of Hamiltonian matrix…
A coherent state technique is used to generate an Interacting Boson Model (IBM) Hamiltonian energy surface that simulates a mean field energy surface. The method presented here has some significant advantages over previous work.…
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…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
The use of two low cost methods for the prediction of the inner-shells contribution to the correlation energy is analyzed. The Spin-Component-Scaled second order M{\o}ller-Plesset perturbation theory (SCS-MP2) was reparameterized for the…
We present a systematic study of the performance of numerical pseudo-atomic orbital basis sets in the calculation of dielectric matrices of extended systems using the self-consistent Sternheimer approach of [F. Giustino et al., Phys. Rev. B…
We present an efficient scheme for accurate electronic structure interpolations based on the systematically improvable optimized atomic orbitals. The atomic orbitals are generated by minimizing the spillage value between the atomic basis…
Dirac-Coulomb type differential equation and its solution relativistic exponential-type spinor orbitals are introduced. They provide a revised form for operator invariants, namely Dirac invariants, simplifying the treatment of the angular…
We present a computer code that analytically evaluates the matrix elements of the microscopic nuclear Hamiltonian and unity operator between Slater determinants of displaced gaussian single particle orbits. Such matrix elements appear in…
Compton scattering results are used to probe proton structure via measurement of higher order polarizabilities. Values for $\alpha_{E2}^p,\beta_{E2}^p,\alpha_{E\nu}^p,$ $\beta_{E\nu}^p$ determined via dispersion relations are compared to…
We present a generalized formulation of the Optimized Effective Potential (OEP) approach to the Self Interaction Correction (SIC) problem in Time Dependent (TD) Density Functional Theory (DFT). The formulation relies on the introduction of…
Arguments showing that exchange-only optimized effective potential (xOEP) methods, with finite basis sets, cannot in general yield the Hartree-Fock (HF) ground state energy, but a higher one, are given. While the orbital products of a…
Total energies of crystal structures can be calculated to high precision using quantum-based density functional theory (DFT) methods, but the calculations can be time consuming and scale badly with system size. Cluster expansions of total…
We present a spectral finite-element formulation of the optimized effective potential (OEP) method for atomic structure calculations in the random phase approximation (RPA). In particular, we develop a finite-element framework that employs…