Related papers: Prediction of many-electron wavefunctions using at…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
It is shown that the Schrodinger equation for a large family of pairs of two-dimensional quantum potentials possess wavefuctions for which the amplitude and the phase are interchangeable, producing two different solutions which are dual to…
The direct solution of the many-particle Schr\"odinger equation is computationally inaccessible for more than very few electrons. In order to surpass this limitation, one of the authors [X. Oriols, Phys. Rev. Lett. 2007, 98 (066803)] has…
Short-range corrections to long-range selected configuration interaction calculations are derived from perturbation theory considerations and applied to harmonium (with two to six electrons for some low-lying states). No fitting to…
Recently, the progression toward more exact density functional theory has been questioned, implying a need for more formal ways to systematically measure progress, i.e. a path. Here I use the Hohenberg-Kohn theorems and the definition of…
The energy and analytic gradient are developed for FMO combined with the Hartree-Fock method augmented with three empirical corrections (HF-3c). The auxiliary basis set approach to FMO is extended to perform pair interaction energy…
We study the complete extended Hubbard-Holstein Hamiltonian on a four-site chain with equally spaced sites, with spacing-dependent electronic interaction parameters evaluated in terms of Wannier functions built from Gaussian atomic…
We propose a system of real-space envelope function equations without fitting parameters for modeling the electronic spectrum and wave functions of a phosphorus donor atom embedded in silicon. The approach relies on the Burt-Foreman…
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…
Here the ionization and high harmonic generation in Hydrogen and Helium by using quantum (hydrodynamic) trajectories is analyzed theoretically. The quantum trajectories allow a self-contained treatment of the electron exchange and…
We illuminate the importance of a self-consistent many-body treatment in calculations of vacuum polarization corrections to the energies of atomic orbitals in many-electron atoms. Including vacuum polarization in the atomic Hamiltonian…
The ground state of atoms from H to Ar was calculated using a self-interaction correction to local and gradient dependent density functionals. The correction can significantly improve the total energy and makes the orbital energies…
One approximation is made to describe a M+1 electron many-body wavefunction by a M electron many-body wavefunction and a single electron wavefunction. Under this approximation, we have derived the Coulomb energy which relates the exciton…
Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
Hyperspherical partial wave theory has been applied here in a new way in the calculation of the triple differential cross sections for the ionization of hydrogen atoms by electron impact at low energies for various equal-energy-sharing…
Alignment of electrostatic potential between different atomic configurations is necessary for first-principles calculations of band offsets across interfaces and formation energies of charged defects. However, strong oscillations of this…
Quantum engineering using photonic structures offer new capabilities for atom-photon interactions for quantum optics and atomic physics, which could eventually lead to integrated quantum devices. Despite the rapid progress in the variety of…
We investigate how the fixed-node diffusion Monte Carlo energy of solids depends on single-particle orbitals used in Slater--Jastrow wave functions. We demonstrate that the dependence can be significant, in particular in the case of 3d…
In this paper, Schrodinger equation is numerically applied through non-relativistic potential model for deriving Spectrum, radial wave functions at origin, decay constants, lepton and photon decay widths for radial and orbital excited…