Ab-initioquantum-mechanical calculation of electron charge-density in crystals

Numerical Study of Non - Equilibrium Air Dissociation For Calculation of Electron Density in Hypersonic Flow

Ab initio study & Density functional investigational of Adenine & Thymine; Comparison of primitive Gaussian and NBO calculation

We have performed quantum-chemical ab initio in various basis sets at the Hartree-Fock andB3LYP levels for Adenine and Thymine with the program GAUSSIAN98. The Dipole,Quadrupole, Octapole and Hexadecapole moments and primitive in nine basis sets for thesemolecules are presented. The most stabilized forms of these molecules are observed in 6-311++G** basis set. We have evaluated coefficient hybr...

Experimental charge density from electron microscopic maps.

The charge density (CD) distribution of an atom is the difference per unit volume between the positive charge of its nucleus and the distribution of the negative charges carried by the electrons that are associated with it. The CDs of the atoms in macromolecules are responsible for their electrostatic potential (ESP) distributions, which can now be visualized using cryo-electron microscopy at h...

Calculation of the Electron Self Energy for Low Nuclear Charge

We present a nonperturbative numerical evaluation of the one-photon electron self energy for hydrogenlike ions with low nuclear charge numbers Z = 1 to 5. Our calculation for the 1S state has a numerical uncertainty of 0.8 Hz for hydrogen and 13 Hz for singly-ionized helium. Resummation and convergence acceleration techniques that reduce the computer time by about three orders of magnitude were...

Full charge-density calculation of the surface energy of metals.