Related papers: Slater's exchange paramters for analytic and varia…
Parameterized orbitals expressed in Slater-type basis obtained within the optimized effective potential framework as well as the parameterization of the potential are reported for the ground state of the atoms He through Xe. The total,…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
A two-parameter extension of the density-scaled double hybrid approach of Sharkas et al. [J. Chem. Phys. 134, 064113 (2011)] is presented. It is based on the explicit treatment of a fraction of multideterminantal exact exchange. The…
We perform accurate calculations of the dependence of transition frequencies in two valence electron atoms and ions on a variation of the fine structure constant, alpha. The relativistic Hartree-Fock method is used with many-body…
Density fitting (DF), also known as the resolution of the identity (RI), is a widely used technique in quantum chemical calculations with various types of atomic basis sets - Gaussian-type orbitals, Slater-type orbitals, as well as…
The neutron and proton scattering with either deuteron or stable alpha particle can be modeled as a two particle system. In this paper, using Morse function as reference potential, inverse potentials have been computationally constructed…
Extending density functional theory (DFT) to an {\it ab initio} orbital functional theory (OFT) requires new methodology for nonlocal exchange and correlation potentials. This paper describes such modifications to a standard Dirac-Slater…
We present new atomic data (radiative transitions rates and collision strengths) from large scale calculations and a non-LTE spectral model for Fe III. This model is in very good agreement with observed astronomical emission spectra, in…
In this paper we present an extended version of Hilbert-Huang transform, namely arbitrary-order Hilbert spectral analysis, to characterize the scale-invariant properties of a time series directly in an amplitude-frequency space. We first…
A quantum Monte Carlo study of the atomization energies for the G2 set of molecules is presented. Basis size dependence of diffusion Monte Carlo atomization energies is studied with a single determinant Slater-Jastrow trial wavefunction…
In this paper we consider calculation of two-centre exchange integrals over Slater-type orbitals (STOs). We apply the Neumann expansion of the Coulomb interaction potential and consider calculation of all basic quantities which appear in…
This study presents an evaluation of derivative-free optimization algorithms for the direct minimization of Hartree-Fock-Roothaan energy functionals involving nonlinear orbital parameters and quantum numbers with noninteger order. The…
The solution-space structure of the 3-Satisfiability Problem (3-SAT) is studied as a function of the control parameter alpha (ratio of number of clauses to the number of variables) using numerical simulations. For this purpose, one has to…
In this work, we investigate the applicability of the core-polarization-corrected Dirac--Fock method, formulated within the framework of the local Dirac--Hartree--Fock (LDF) potential, for the accurate determination of static scalar and…
We present a method for calculation of the second-order exchange-dispersion energy in the framework of the symmetry-adapted perturbation theory (SAPT) for weakly interacting monomers described with multiconfigurational wave functions. The…
We present enhancements to the computational efficiency of exact exchange calculations using the density matrix and local support functions. We introduce a numerical method which avoids the explicit calculation the four-center two-electron…
We present a modification of the $\Delta$SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly…
Various orbital-dependent exchange-only potentials are studied which exhibit correct long-range asymptotic behaviour. We present the first application of these potentials for polymers and by one of these potentials for molecules. Kohn-Sham…
We derive analytic formulae which link $\alpha$, $\nu$ and $\rho$ parameters in Andreasen-Huge style SABR model to the ATM price and option prices at four strikes close to ATM. Based on these formulae we give a characterisation for the SABR…
Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only density-functional calculations for diatomic…