Publications

Older Representative Publications

Please see above for Publications links to the group web site.

  • Scaling, Bounds, and Inequalities for the Non-interacting Density Functionals at Finite Temperature, J.W. Dufty and S.B. Trickey, Phys. Rev. B; accepted 06 July 2011; arXiv 1105.2276v1.
  • Positivity Constraints and Information-theoretical Kinetic Energy Functionals, S.B. Trickey, V.V. Karasiev, and A. Vela, Phys. Rev. B 84, 075146 [7 pp] (2011).
  • Constraint-based Single-point Approximate Kinetic Energy Functionals, V.V. Karasiev, R.S. Jones, S.B. Trickey, and F.E. Harris, Phys. Rev. 80, 245120 [17 pp] (2009).
  • Variable Lieb-Oxford Bound Satisfaction in a Generalized Gradient Exchange-Correlation Functional, A. Vela, V. Medel and S. B.Trickey, J. Chem. Phys. 130, 244103 [6 pp] (2009).
  • Tightened Lieb-Oxford Bound for Systems of Fixed Particle Number, M.M. Odashima, K. Capelle, and S.B.Trickey, J. Chem. Theory and Comput. 5, 798-807 (2009).
  • A Versatile AMBER-Gaussian QM/MM Interface Through PUPIL, J. Torras, G. de M. Seabra, E. Deumens, S.B. Trickey, and A.E. Roitberg, J. Comput. Chem. 29, 1564-1573 (2008).
  • PUPIL: A Systematic Approach to Software Integration in Multi-scale Simulations , J. Torras, Y. He, C. Cao, K. Muralidharan, E. Deumens, H-P. Cheng, and S.B. Trickey, Computer Phys. Commun. 177, 265-79 (2007).
  • First Principles Calculation of Spin-orbit Splitting in Graphene , J.C. Boettger and S.B.Trickey, Phys. Rev. B 75, 121402(R) [3 pp] (2007); erratum Phys. Rev. B 75, 199903 (2007). .
  • Exact Density Functionals for Two-electron Systems in an External Magnetic Field , Wuming Zhu and S.B. Trickey, J. Chem. Phys. 125, 094317 [12 pp] (2006).
  • Methods and Implementation of Robust, High-precision Gaussian Basis DFT Calculations for Periodic Systems: the GTOFF Code, S. B. Trickey, J. A. Alford, and J. C. Boettger, in Computational Materials Science, vol. 15 of “Theoretical and Computational Chemistry”, J.Leszczynski ed. (Elsevier, Amsterdam, 2004) 171-228.
  • State Energy Functionals and Variational Equations in Density Functional Theory, B. Weiner and S. B. Trickey, J. Molec. Struct. (Theochem) 501-02, 65-83 (2000).
  • A Critical Assessment of Density Functional Theory with Regard to Applications in Organometallic Chemistry, A. Görling, S.B. Trickey, P. Gisdakis, and N. Rösch, in Topics in Organometallic Chemistry, vol. 4, P. Hofmann and J.M. Brown, Eds. (Springer Verlag, Heidelberg, 1999) 109-63.

Click here for a more extensive list of Publications through 2015. (Thanks to Richard Mathar for the massive update.)

Invited Lectures – an Older Sample

  • Coherent Approach to Orbital-free DFT, FCAM Workshop “The Orbital-free Alternative”, Institut Henri Poincaré, Paris, 30-31 May 2011.
  • Consistent Orbital-free DFT: Stalking an Ancient Prey , Université Pierre et Marie Curie (Paris 6), Laboratoire de Chimie Théorique, Jussieu, 01 June 2011.
  • New Approaches to Old Ideas, Workshop on New Approaches to Many Electron Theory, organized by Mathematics Dept. Technische Universität Mainz and Max Planck Institut für Polymerforschung, Mainz Germany, 19 Sept. 2010.
  • Reworking the Second Rung of the Exchange-Correlation Ladder, Symposium on Density Functional Methods and Their Applications, Geburtstagfest für Prof. N. Rösch, Technische Universität München, 7 Nov. 2008.
  • Tightening the Lieb-Oxford Bound in the PBE Exchange-Correlation Functional , Simposio de Teoría de Funcionales de la Densidad, Univ. Autónoma Metropolitana — Iztapalapa, México City, México, 17 October 2008.
  • Física de Música y Música de Física, (in Spanish) Escuela de Laudería, Instituto Nacion&aacut;el de Bellas Artes de México, Querétaro, Querétaro, México, 14 October 2008.
  • Short Course on Density Functional Theory and Applications , 10 lectures, Dept. of Physics, Michigan Technological University, Houghton Michigan, Sept. 15–19, 2008.
  • Recent Progress on Orbital-free Kinetic Energy Density Functionals for Materials Simulations , Sixth Congress of the Internat. Soc. for Theoretical Chemical Physics, Vancouver B.C., 24 July 2008