Add to ORKGGraduation date: 2010Electronic structure calculations for free and immersed\ud atoms are performed in the context of unrestricted Hartree-Fock\ud Theory. Spherical symmetry is broken, lifting degeneracies in\ud electronic configurations involving the magnetic quantum number. Basis sets, produced from density functional theory,\ud are then explored for completeness. Comparison to spectroscopic\ud data is done by a configurational interaction of the appropriate\ud L and S symmetry. Finally, a perturbation technique by\ud Lowdin is used to couple the bound atomic states to a neutral,\ud uniform background electronic gas (jellium)
The electronic structures of the extended conjugated electron acceptors1–3 were investigated within ...
We demonstrate the use of the plane wave basis for all-electron electronic structure calculations. T...
A new computational scheme for electric dipole hyperpolarizabilities has been devised within the cou...
Graduation date: 2008Total electronic energies are calculated numerically for\ud free and singly-ion...
Hartree-Fock theory, a computational method to solve electronic structure of molecules, is reviewed ...
Author Institution: Department of Chemistry, Virginia Polytechnic Institute and State UniversityUnre...
The energy levels of hydrogen and helium atoms in magnetic fields of arbitrary strength are calcula...
Löwdin's symmetry dilemma is an ubiquitous issue in approximate quantum chemistry. In the context of...
The Hartree-Fock equations for a general open shell atom are described. The matrix equations that re...
The Hartree and Hartree-Fock methods represent good starting points for the calculation of eigenvalu...
Although many programs have been published for fully numerical Hartree-Fock (HF) or density function...
We are interested in complex electronic structures of various atomic and ionics systems. We use an a...
Atomic structure of N-electron atoms is often determined by solving the Hartree-Fock equations, whic...
recently developed finite-element approach for fully numerical atomic structure calculations [S. Leh...
The difficulties of applying the Hartree-Fock method to many body problems is illustrated by treatin...
The electronic structures of the extended conjugated electron acceptors1–3 were investigated within ...
We demonstrate the use of the plane wave basis for all-electron electronic structure calculations. T...
A new computational scheme for electric dipole hyperpolarizabilities has been devised within the cou...
Graduation date: 2008Total electronic energies are calculated numerically for\ud free and singly-ion...
Hartree-Fock theory, a computational method to solve electronic structure of molecules, is reviewed ...
Author Institution: Department of Chemistry, Virginia Polytechnic Institute and State UniversityUnre...
The energy levels of hydrogen and helium atoms in magnetic fields of arbitrary strength are calcula...
Löwdin's symmetry dilemma is an ubiquitous issue in approximate quantum chemistry. In the context of...
The Hartree-Fock equations for a general open shell atom are described. The matrix equations that re...
The Hartree and Hartree-Fock methods represent good starting points for the calculation of eigenvalu...
Although many programs have been published for fully numerical Hartree-Fock (HF) or density function...
We are interested in complex electronic structures of various atomic and ionics systems. We use an a...
Atomic structure of N-electron atoms is often determined by solving the Hartree-Fock equations, whic...
recently developed finite-element approach for fully numerical atomic structure calculations [S. Leh...
The difficulties of applying the Hartree-Fock method to many body problems is illustrated by treatin...
The electronic structures of the extended conjugated electron acceptors1–3 were investigated within ...
We demonstrate the use of the plane wave basis for all-electron electronic structure calculations. T...
A new computational scheme for electric dipole hyperpolarizabilities has been devised within the cou...