Electronic Structure Calculations with the Exact Pseudopotential and Interpolating Wavelet Basis

Relativistic Pseudopotential Calculations for Electronic Excited States

Relativistic and electron correlation effects play a important role in the electronic structure of molecules containing heavy elements (main group elements, transition metals, lanthanide and actinide complexes). It is therefore mandatory to account for them in quantum mechanical methods used in theoretical chemistry, when investigating for instance the properties of heavy atoms and molecules in...

Ab initio pseudopotential plane-wave calculations of the electronic structure of YBa2Cu3O7.

We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa2Cu3O7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to first-row elements, transition metals, and rare-earth materials by carefully generating norm-conserving pseudopotentials with excellent transferability and employi...

Conductance calculations with a wavelet basis set

Truncated spherical-wave basis set for first-principles pseudopotential calculations

Analytic results for twoand three-centre integrals are derived for the truncated spherical-wave basis set designed for first-principles pseudopotential calculations within density-functional theory. These allow the overlap, kinetic energy and non-local pseudopotential matrix elements to be calculated efficiently and accurately. In particular, the scaling of the computational effort with maximum...

Basis functions for electronic structure calculations on spheres.

We introduce a new basis function (the spherical Gaussian) for electronic structure calculations on spheres of any dimension D. We find general expressions for the one- and two-electron integrals and propose an efficient computational algorithm incorporating the Cauchy-Schwarz bound. Using numerical calculations for the D = 2 case, we show that spherical Gaussians are more efficient than spheri...