Related papers: On nonadiabatic SCF calculations of molecular prop…
Whether at phenomenological or microscopic levels, most theoretical approaches to charge transport through molecular junctions postulate or attempt to justify microscopically the existence of a dominant molecular orbital (MO). Within such…
V.I. Usachenko and S.-I. Chu [Phys. Rev. A {\bf 71}, 063410 (2005)] discuss the molecular strong-field approximation in the velocity gauge formulation and indicate that some of our earlier velocity gauge calculations are inaccurate. Here we…
Assuming spherical symmetry and dynamical equilibrium within a given gravitational potential, a dwarf spheroidal (dSph) galaxy's globally averaged stellar velocity dispersion depends entirely on the shape of its stellar density profile.…
We introduce an algorithm that can be used to perform stochastic perturbation theory (sPT) to correct any non-linearly parametrized wavefunction that can be optimized using orbital space Variational Monte Carlo (VMC). Although the…
Kinetic energy density functionals (KEDFs) are central to orbital-free density functional theory. Limitations on the spatial derivative dependencies of KEDFs have been claimed from differential virial theorems. We point out a central defect…
As molecular dynamics is increasingly used to characterize non-crystalline materials, it is crucial to verify that the numerical model is accurate enough, consistent with experimental data and can be used to extract various characteristics…
We introduce a method for accurate quantum chemical calculations based on a simple variational wave function, defined by a single geminal that couples all the electrons into singlet pairs, combined with a real space correlation factor. The…
We decompose the energy error of any variational DFT calculation into a contribution due to the approximate functional and that due to the approximate density. Typically, the functional error dominates, but in many interesting situations,…
Semiempirical molecular orbital (SEMO) models based on the neglect of diatomic differential overlap (NDDO) approximation efficiently solve the self-consistent field equations by rather drastic approximations. The computational efficiency…
A one-electron Schroedinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single-…
Parameter inference for stochastic differential equation mixed effects models (SDEMEMs) is a challenging problem. Analytical solutions for these models are rarely available, which means that the likelihood is also intractable. In this case,…
Solution of Ordinary Differential Equation (ODE) model of dynamical system may not agree with its observed values. Often this discrepancy can be attributed to unmodeled forcings in the evolution rule of the dynamical system. In this…
We scrutinize the accuracy of the pseudopotential approximation in density-functional theory (DFT) calculations of surfaces by systematically comparing to results obtained within a full-potential setup. As model system we choose the CO…
The microscopic center-of-mass (c.m.) correction energies for nuclei ranging from Oxygen to Calcium are systematically calculated by both spherical and axially deformed relativistic mean-field (RMF) models with the effective interaction…
Representations of atomic orbitals based on Monte-Carlo (MC) approaches are not always correct when using various sets of orthogonal coordinates other than Cartesian coordinates. The analysis proposed here gives elements for a proper use of…
The precise theoretical determination of the geometrical parameters of molecules at the minima of their potential energy surface and of the corresponding vibrational properties are of fundamental importance for the interpretation of…
We analyse a nonadiabatic self-consistent field method by means of an exactly-solvable model. The method is based on nuclear and electronic orbitals that are functions of the cartesian coordinates in the laboratory-fixed frame. The kinetic…
The asymptotic behavior of the molecular continuum wave function has been analyzed within a model of non-overlapping atomic potentials. It is been shown that the representation of the wave function far from a molecule as a plane wave and…
The purpose of this article is to present theoretical values for the vibrational and rotational g-factors of several diatomic molecules. The calculations have been carried out at the Multi-Configurational Self-Consistent Field (MCSCF) level…
Density functional theory (DFT) is the most widely used method for calculating molecular properties; however, its accuracy is often insufficient for quantitative predictions. Coupled-cluster (CC) theory is the most successful method for…