Related papers: Slater's exchange paramters for analytic and varia…
An algorithm$^{\ref{Fig1}}$ has been developed with the purpose of obtaining inverse potentials, where the Riccati-type non-linear differential equation, also called phase equation, has been kept in tandem with the Variational Monte Carlo…
Broken-symmetry (BS) approaches are widely employed to evaluate Heisenberg exchange parameters, primarily in combination with DFT calculations. For many magnetic materials, BS-DFT calculations give reasonable estimations of exchange…
The Born-Oppenheimer potential for the $^1\Sigma_g^+$ state of H$_2$ is obtained in the range of 0.1 -- 20 au, using analytic formulas and recursion relations for two-center two-electron integrals with exponential functions. For small…
Refined calculations of the radial mismatch correction, $\delta_{C2}$, to superallowed $0^+\rightarrow0^+$ nuclear $\beta$ decay are performed using the shell model with realistic Woods-Saxon radial wave functions. Two important…
A realistic evaluation of Coulomb potential has been made for some selected nuclei using the available model-independent data for the charge density and the recent development of Coulomb energy-density functional. Within the Woods-Saxon…
Background: An accurate way to incorporate long range Coulomb interaction alongside short-range nuclear interaction has been a challenge for theoretical physicists. Purpose: In this paper, we propose a methodology based on the reference…
The quantum phase estimation algorithm stands as the primary method for determining the ground state energy of a molecular electronic Hamiltonian on a quantum computer. In this context, the ability to initialize a classically tractable…
We present an extensive review of the two-dimensional finite difference Hartree--Fock (FD HF) method, and present its implementation in the newest version of X2DHF, the FD HF program for atoms and diatomic molecules. The program was…
Separating the Coulomb potential into short-range and long-range components enables the use of different electron repulsion integral algorithms for each component. The short-range part can be efficiently computed using the analytical…
A translationally invariant formulation of the Hartree-Fock (HF) $\Gamma$-point approximation is presented. This formulation is achieved through introduction of the Minimum Image Convention (MIC) at the level of primitive two-electron…
We present an implementation and analysis of a stochastic high performance algorithm to calculate the correlation energy of three dimensional periodic systems in second-order M{\o}ller-Plesset perturbation theory (MP2). In particular we…
Delocalization errors, such as charge-transfer and some self-interaction errors, plague computationally-efficient and otherwise-accurate density functional approximations (DFAs). Evaluating a semi-local DFA non-self-consistently on the…
Density-functional theory with on-site $U$ and inter-site $V$ Hubbard corrections (DFT+$U$+$V$) is a powerful and accurate method for predicting various properties of transition-metal compounds. However, its accuracy depends critically on…
Exchange-correlation potentials vxc and energy densities exc are derived for integer and fractional electron counts using an orbital-averaged Kohn-Sham inversion procedure. The reference densities for inversion come from full configuration…
The need for accurate calculations on atoms and diatomic molecules is motivated by the opportunities and challenges of such studies. The most commonly-used approach for all-electron electronic structure calculations in general - the linear…
A convergent numerical method for $\alpha$-dissipative solutions of the Hunter-Saxton equation is derived. The method is based on applying a tailor-made projection operator to the initial data, and then solving exactly using the generalized…
We present a method for constructing a scalar-relativistic pseudopotential which provides exact agreement with relativistic Dirac-Slater all-electron eigenvalues at the reference configuration. All-electron wave functions are…
Many-body techniques for the calculation of quasielastic nuclear matter response functions in the fully antisymmetrized random phase approximation on a Hartree-Fock basis are discussed in detail. The methods presented here allow for an…
Diffusing Alpha-emitters Radiation Therapy (DaRT) is a new method for treating solid tumors using alpha particles. Unlike conventional radiotherapy, where the physical models for dose calculations are known and routinely used, for DaRT a…
Reporting extensions of a recently developed approach to density functional theory with correct long-range be-havior (Phys. Rev. Lett. 94, 043002 (2005)). The central quantities are a splitting functional gamma[n] and a complementary…