Ab Initio correlated all electron Dirac-Fock calculations for eka-francium fluoride (E119F)

Ab initio Dirac-Hartree-Fock calculations of chemical properties and PT-odd effects in thallium fluoride

The theory of PT-odd interactions relevant to existing experimental measurements of the hyperfine structure of TlF is reviewed. We outline a relativistic electronic structure theory based on single-particle four-component Dirac spinors, and implemented using methods borrowed from ab initio quantum chemistry. Numerical calculations are reported of the electronic structure of TlF, some of its che...

Fully Relativistic ab initio Dirac-Coulomb Calculations

For accurate calculations of the electronic structures of the heaviest elements and their compounds, where relativistic effects are of paramount importance, the usage of fully relativistic quantum chemical methods within 4component approximation is highly desirable. Such a usage encountered until recently difficulties for many electron systems with respect to the treatment of the electron corre...

Benchmark all-electron ab initio quantum Monte Carlo calculations for small molecules.

We study the efficiency, precision and accuracy of all-electron variational and diffusion quantum Monte Carlo calculations using Slater basis sets. Starting from wave functions generated by Hartree-Fock and density functional theory, we describe an algorithm to enforce the electron-nucleus cusp condition by linear projection. For the 55 molecules in the G2 set, the diffusion quantum Monte Carlo...

Electronic states and nature of bonding in the molecule MoC by all electron ab initio calculations

Ab-initio electron transport calculations of carbon based string structures.

First-principles calculations show that monatomic strings of carbon have high cohesive energy and axial strength, and exhibit stability even at high temperatures. Because of their flexibility and reactivity, carbon chains are suitable for structural and chemical functionalizations; they also form stable ring, helix, grid, and network structures. Analysis of electronic conductance of various inf...