The T-12 Group is pursuing several new methods for application to the electronic structure of molecules and solids. These include new techniques in fast calculation of two-electron interactions using solvers for the Poisson equation, effective core potentials for density functional methods, solvent effects and N-scaling for tight-binding approaches to molecular dynamics.
We are also continuing the development of the Truchas (formerly MESA) suite of codes, which perform full CI as well as self-consistent field and density functional calculations for molecules.
Representative publications:
"Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi," P. J. Hay and W. R. Wadt, J. Chem. Phys. 82 (1985) 270, 284, 299.
"Effective core potentials for DFT calculations," T. V. Russo, R. L. Martin and P. J. Hay, J. Phys. Chem. 99 (1995) 17085.
"Density functional calculations on first-row transition metals," T. V. Russo, R. L. Martin and P. J. Hay, J. Chem. Phys. 101 (1994) 7729.
"Solvation free energy calculations using a continuum dielectric model for the solvent and gradient-corrected density functional theory for the solute," G. J. Tawa, R. L. Martin, L. R. Pratt, and T. V. Russo, J. Phys. Chem. 100 (1996) 1515.
People in T-12 working on this project include: