Related papers: Kinetic Energy Matrix Elements for a two-electron …
General transformation expressions of the second-order non-adiabatic Hamiltonian of the atomic nuclei, including the kinetic-energy correction terms, are derived upon the change from laboratory-fixed Cartesian coordinates to general…
Formulas are presented for the recursive generation of four-body integrals in which the integrand consists of arbitrary integer powers (>= -1) of all the interparticle distances r_ij, multiplied by an exponential containing an arbitrary…
The Colle and Salvetti approach [Theoret. Chim. Acta, 37, 329 (1975)] to the calculation of the correlation energy of a system is modified in order to explicitly include into the theory the kinetic contribution to the correlation energy.…
The configuration interaction (CI) method for calculating the exact eigenstates of a quantum-mechanical few-body system is problematic when applied to particles interacting through contact forces. In dimensions higher than one the approach…
In this paper, we study the interaction of spin 1/2 Dirac particles with the Hylleraas potential based on the noncommutative space framework. Solving the first-order correction of the energy level caused by the noncommutation parameter…
A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…
We analytically examine the pair interaction for parallel, discrete helices of charge. Symmetry arguments allow for the energy to be decomposed into a sum of terms, each of which has an intuitive geometric interpretation. Truncated Fourier…
The exact form of the kinetic energy functional has remained elusive in orbital-free models of density functional theory (DFT). This has been the main stumbling block for the development of a general-purpose framework on this basis. Here,…
Developing a reliable kinetic energy density functional within orbital-free density functional theory remains a long-standing challenge, particularly for atomic and molecular systems. A major difficulty lies in the absence of a systematic…
In this paper we present a procedure to integrate, up to quadratures, the matching conditions of the energy shaping method. We do that in the context of underactuated Hamiltonian systems defined by simple Hamiltonian functions. For such…
A simple method of variational calculations of the electronic structure of a two-electron atom/ion, primarily near the nucleus, is proposed. The method as a whole consists of a standard solution of a generalized matrix eigenvalue equation,…
Many-body quantum-mechanical stationary states that have real valued wavefunctions are shown to satisfy a classical conservation of energy equation with a kinetic energy function. The terms in the equation depend on the probability…
The pair correlation functions for a bilayer system of classical electrons has been calculated through a two-component HNC formalism. The results show changes in the structure of the correlation functions as the interlayer distance is…
A triaxial particle-rotor Hamiltonian for three mutually perpendicular angular momentum vectors corresponding to two high-$j$ quasiparticles and the rotation of a triaxial collective core, is treated within a time-dependent variational…
We consider two heteronuclear atoms interacting with a short-range $\delta$ potential and confined in a ring trap. By taking the Bethe-ansatz-type wavefunction and considering the periodic boundary condition properly, we derive analytical…
An improved density-matrix expansion is used to calculate the nuclear energy density functional from chiral two- and three-nucleon interactions. The two-body interaction comprises long-range one- and two-pion exchange contributions and a…
The augmented plane wave method uses the Rayleigh-Ritz principle for basis functions that are continuous but with discontinuous derivatives and the kinetic energy is written as a pair of gradients rather than as a Laplacian. It is shown…
The Sturmian expansion of the generalized Dirac--Coulomb Green function [R.\/~Szmytkowski, J.\ Phys.\ B \textbf{30}, 825 (1997); \textbf{30}, 2747(E) (1997)] is exploited to derive a closed-form expression for the magnetizability of the…
A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…
We identify a set of "energy" functionals on the space of metrics in a given Kaehler class on a Calabi-Yau manifold, which are bounded below and minimized uniquely on the Ricci-flat metric in that class. Using these functionals, we recast…