Walter C. Ermler
Office: BSE 1.104E
Office Phone: (210) 458-7005
Areas of Specialization
• Computational Spectroscopy
• Modeling Heavy-element Compounds
• Theoretical Chemistry
• Research efforts encompass the disciplines of chemistry, physics, materials science and computational science, including the electronic structures and spectra of metal and semi-conductor clusters, molecules and complexes comprised of heavy elements, vibrational analysis, polymer/surface interactions, radiative processes, and surface phenomena.
• Large scale computing, code development, and code implementation are ongoing. Applications codes for atomic and molecular electronic structure calculations and molecular vibrational-rotational analysis have been published and are maintained.
• New developments in relativistic pseudopotential theory and high-order perturbation theory of molecular motion are applied in large-scale computational studies encompassing the characterization of lanthanides and actinides in chemical waste, substrate/polymer interactions, heavy metal compounds, surface interactions and fullerene structures and spectra.
Difference densities from RuO2+ spin-orbit
configuration interaction wave functions.
J.L. Tilson and W.C. Ermler, Massively Parallel Spin-Orbit Configuration Interaction. Theoretical Chemistry Accounts, Vol. 133, pp. 1564-72, 2014.
Douglas M. Dee and W.C. Ermler, Configuration interaction calculations on the cyclic carbon clusters C8, C10, Pt@C8 and Pt@C10 and their anionic forms. Computational and Theoretical Chemistry, Vol. 1030, pp. 33–37, 2014.
W.C. Ermler and J.L. Tilson, Generally contracted valence–core/valence basis sets for use with relativistic effective core potentials and spin–orbit coupling. Computational and Theoretical Chemistry, Vol. 1002, pp. 24–30, 2012.
B. Roostaei and W. C. Ermler, Electric dipole transition moments and permanent dipole moments for spin-orbit configuration interaction wave functions. Computer Physics Communications, Vol. 183, pp. 594–599, 2012.
J.L. Tilson, W.C. Ermler and R.J. Fowler, CI potential energy curves for three states of RuO2+. Chemical Physics Letters, Vol. 516, pp. 131–136, 2011.
J.L. Tilson, C. Naleway, M. Seth, R. Shepard, A.F. Wagner, and W.C. Ermler, An ab Initio Study of AmCl+1: f-f Spectroscopy and Chemical Binding. The Journal of Chemical Physics, Vol. 121, pp. 5661-5675, 2004.
C. Naleway, M. Seth, R. Shepard, A. F. Wagner, J. L. Tilson, W. C. Ermler and S. R. Brozell, An ab Initio Study of the Ionization Potentials and f-f Spectroscopy of Europium Atoms and Ions. The Journal of Chemical Physics, Vol. 116, pp. 5481-93, 2002.
J.L. Tilson, W.C. Ermler and R. M. Pitzer, Parallel Spin-Orbit Configuration Interaction. Computer Physics Communications, Vol. 128, pp. 128-138, 2000.
J.M. Herbert and W.C. Ermler, Symbolic Implementation of Arbitrary-Order Perturbation Theory Using Computer Algebra: Application to Vibrational-Rotational Analysis of Diatomic Molecules. Computers and Chemistry, Vol. 22 (2-3), pp. 169-84, 1998.
W. C. Ermler and M. M. Marino, Relativistic Pseudopotentials and Nonlocal Effects. New Methods in Quantum Theory, eds. C. A. Tsipis, V. S. Popov, D. R. Herschbach and J. S. Avery, Kluwer Academic, Dordrecht, 1996.
M.M. Marino, W.C. Ermler, C.W. Kern and V. Bondybey, Spin-Orbit CI Study of Valence and Rydberg States of LiBe. The Journal of Chemical Physics, Vol. 96, pp. 3756-66, 1992.
W.C. Ermler, H.H. Hsieh and L.B. Harding, Polyatomic Surface Fitting, Vibrational-Rotational Analysis, Expectation Value and Intensity Program. Computer Physics Communications, Vol. 51, pp. 257-84, 1988.
(BOOK CHAPTER) W.C. Ermler, R.B. Ross and P.A. Christiansen, Spin-Orbit Coupling and Other Relativistic Effects in Atoms and Molecules, Advances in Quantum Chemistry, Vol. 19, 1988, Pages 139-182.
(BOOK) R.S. Mulliken and W.C. Ermler, Polyatomic Molecules: Results of Ab Initio Calculations, Academic Press, Inc., New York, 1981, 447 pages.
(BOOK) R.S. Mulliken and W.C. Ermler, Diatomic Molecules: Results of Ab Initio Calculations, Academic Press, Inc., New York, 1977, 211 pages.
Linux Cluster – 6-node Altus Dual Opteron system