Computational Physics

Local Basis Density Functional methods

• O. F. Sankey, D. J. Niklewski, D. A. Drabold and J. D. Dow, Molecular dynamics determination of electronic and vibrational spectra and equilibrium structures of small Si clusters, Phys. Rev. B 41 12750 (1990).
• Otto F. Sankey, Gary B. Adams, Xudong Weng, John D. Dow, Yin-Min Huang, J.C.H. Spence, D.A. Drabold, Wei-Min Hu, R-P. Wang, Stefan Klemm, Peter A. Fedders, First-principles electronic structure calculations with molecular dynamics made easy,Superlatt. and Microstructures 10 407 (1991).
• J. P. Lewis, P. Jelínek, J. Ortega, A. A. Demkov, D. G. Trabada,B. Haycock, H. Wang, G. B. Adams, J. K. Tomfohr, E. Abad, H. Wang, and D. A. Drabold, Advances and applications of the FIREBALL ab initio tight binding method,  Phys. Stat. Sol. B 248 1989 (2011).

Order-N computation of Wannier Functions

• U. Stephan and D. A. Drabold, Order N projection method for first principles calculation of electronic quantities and Wannier functions, Phys. Rev. B 57 6391 (1998).
• U. Stephan, D. A. Drabold and R. M. Martin, Improved accuracy and acceleration of variational order N electronic structure computations by projection techniques, Phys. Rev. B 58 13472 (1998).
• U. Stephan, R. M. Martin and D. A. Drabold,  Extended range computation of Wannier functions in amorphous semiconductors,  Phys. Rev. B 62 6885 (2000).

Linear-Scaling Methods for Force calculations and Molecular Dynamics

• P. Ordejon, D. A. Drabold, M. Grumbach, R. M. Martin, Unconstrained minimization approach for electronic computations which scales linearly with system size, Phys. Rev. B 48 14646 (1993).
• P. Ordejon, D. A. Drabold, R, M. Martin, M. Grumbach, Linear system size scaling methods for electronic structure calculations, Phys. Rev. B 51 1456 (1995).
• P.Ordejon, D. A. Drabold, R. M. Martin, Linear Scaling Method for phonon calculations from electronic structure, Phys. Rev. Lett. 75 1324 (1995)
• S. Itoh, P. Ordejon, D. A. Drabold and R. M. Martin, Structure and energetics of giant fullerenes: an order N molecular dynamics study, Phys. Rev. B 53 2132 (1996).
• S. Itoh, P. Ordejon, D. A. Drabold and R. M. Martin, Order-N tight binding molecular dynamics: application to giant fullerenes, Sci. Rep. RITU A41 163 (1996).

Light-induced changes in materials

• P. A. Fedders, Y. Fu, D. A. Drabold, The Atomistic origins of light induced defects in amorphous Si, Phys. Rev. Lett. 68 1888 (1992).

Time-dependent Kohn-Sham equation

• Jun Li and D. A. Drabold, Atomistic simulation of the finite-temperature Anderson localization problem, Phys. Stat. Sol. 233 10 (2002) .
• Jun Li and D. A. Drabold, A portrait of hopping between localized states: a density functional simulation of the finite-temperature Anderson problem, Phys. Rev B 68 033103 (2003).

Theory of charge transport (Microscopic response method and space-projected conductivity)

Gap Sculpting

• K. Prasai, P. Biswas and D. A. Drabold, Sculpting the band gap, a computational approach,  Scientific Reports, 5 15522 (2015).
• K. Prasai, P. Biswas and D. A. Drabold,Electronically designed amorphous carbon and silicon, Phys. Stat. Sol. A 213 1653 (2016).
• K. Prasai, P. Biswas and D. A. Drabold.Electrons and Phonons in Amorphous Semiconductors, invited Topical Review in: Semicon. Sci. Tech. 31 073002 (2016).
• K. Prasai, G. Chen and D. A. Drabold, Amorphous to amorphous insulator-metal transition in GeSe:Ag glasses, Phys. Rev. Materials 1 015603 (2017)

Spectral Methods for large matrices