What we want to achieve
This project started as a joint effort of the Norquist and Schrier groups at Haverford College to
perform TB-LMTO-ASA calculations of the Electron Localization Function (ELF) following the description in
(Stoltzfus et al., Inorg. Chem. 2007). This wiki was initially created as a way of organizing student tutorials and documentation on this work.
Since then, this work has expanded to include planewave pseudopotential DFT calculations, semiempirical tight-binding, Hirshfeld-I calculations, and many other things.
TB-LMTO documentation (html) (includes ELF) (pdf version)
COHP documentation (pdf)
Yaehmop documentation (pdf)
Crystal09 tutorial (html)
Pseudopotentials for use with Crystal09 (html)
AbInit documentation (html)
VASP documentation (html and pdf)
#PBS documentation (pdf)
Useful technical things
Installation path on h205: "/packages/lmto/lmt047"
Getting started (with TB-LMTO-ASA)
NiSe2 Tutorial (for TB-LMTO-ASA)
Calculation process summary (for TB-LMTO-ASA)
Papers resulting from this work
- K. B. Chang*, D. J. Hubbard*, M. Zeller, J. Schrier, and A. J. Norquist, "The Role of Stereoactive Lone Pairs in Templated Vanadium Tellurite Charge Density Matching" Inorg. Chem. 49, 5167 (2010)
- E. C. Glor*, S. M. Blau*, J. Yeon, M. Zeller, P. S. Halasyamani, J. Schrier, A. J. Norquist, "[R-C7H16N2][V2Te2O10] and [S-C7H16N2][V2Te2O10]; new polar templated vanadium tellurite enantiomers" J. Solid State Chem. 184, 1445-1450 (2011)
- J. H. Olshansky*, S. M. Blau*, M. Zeller, J. Schrier, A. J. Norquist, "Understanding an order-disorder phase transition in ionothermally synthesized gallium phosphates" Cryst. Growth Des. 11, 3065-3071 (2011).
- M. D. Smith*, S. M. Blau*, K. B. Chang*, Matthias Zeller, J. Schrier, A. J. Norquist, "Beyond Charge Density Matching: The Role of C–H···O Interactions in the Formation of Templated Vanadium Tellurites" Cryst. Growth Des. 11, 4213-4219 (2011).
- M. D. Smith; S. M. Blau; K. B. Chang; T. T. Tran; M. Zeller; P.S. Halasyamani ; J. Schrier; A. J. Norquist. Inducing polarity in [VO3]nn- chain compounds using asymmetric hydrogen-bonding networks. Journal of Solid State Chemistry. 2012, 195, 86-93.