Basic References



The following two papers form the basis of this tutorial, offer the first ORTEP plots from plane-wave DFT, validation against neutron and temperature-dependent X-ray benchmarks, and also references to earlier work:

Link Ab initio ORTEP drawings: a case study of N-based molecular crystals with different chemical nature.
V. L. Deringer, R. P. Stoffel, A. Togo, B. Eck, M. Meven, R. Dronskowski, CrystEngComm 2014, 16, 10907â??10915.

Link Anisotropic displacement parameters from dispersion-corrected DFT methods and their experimental validation by temperature-dependent X-ray diffraction.
J. George, A. Wang, V. L. Deringer, R. Wang, R. Dronskowski, U. Englert, CrystEngComm 2015, 17, 7414â??7422. (Open Access; thanks to the RSC!)

Furthermore, a seminal work demonstrated the prediction of ADPs using DFT with local orbitals (using the CRYSTAL code):

Link Anisotropic displacement parameters for molecular crystals from periodic Hartree-Fock and density functional calculations.
A. ??. Madsen, B. Civalleri, M. Ferrabone, F. Pascale, A. Erba, A. Acta Cryst. A 2013, 69, 309â??321.

We have summarized our groups' recent work in the following article â?? describing ORTEP prediction, ways of looking at bonding in molecular crystals with plane-wave DFT, and some (subjective) thoughts on future chances for the field:

Link Plane-Wave Density Functional Theory Meets Molecular Crystals: Thermal Ellipsoids and Intermolecular Interactions.
V. L. Deringer, J. George, R. Dronskowski, U. Englert, Acc. Chem. Res. 2017, DOI: 10.1021/acs.accounts.7b00067.

If you use PHONOPY for anything, please always include the standard reference as follows:

Link First principles phonon calculations in materials science.
A. Togo, I. Tanaka, Scr. Mater. 2015, 108, 1â??5.
last modified: 2017-05-09