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"

Unix Tricks
How to run abinit on NERSC
How to run abinit on XSEDE PSC Blacklight
Getting Started with fock


Unix tutorial

Beginning Computations On Nersc

Getting started (with TB-LMTO-ASA)

NiSe2 Tutorial (for TB-LMTO-ASA)

How to make ELF plots of molecules with Gaussian

How to integrate charge densities

Finding the ELF maximum

Surface area calculations


Getting started with Crystal09

Getting started with Abinit

Hirschfeld-I analysis

Quick and dirty optimizations with PM6

Getting Started With VASP

Science projects/results

SnWO4 Structure - ELF Plot Replication

Original Calculations - x0494

Original Calculations - mz315

Original Calculations - LAQNOH

Original Calculations - mz10-083

Original Calculations - mz10-084

Original Calculations - mz10-133

Original Calculations - LAQNIB

Original Calculations - YVTeO1

Other Links

Anna's Notebook

Sam's Notebook

Matt's Notebook

Jacob's Notebook


Notes on DataExplorer

Calculation process summary (for TB-LMTO-ASA)


Papers resulting from this work

  1. 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)
  2. 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)
  3. 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).
  4. 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).
  5. 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.
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