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Hitanshu Sachania

Materials modelling. Undergrad: Chemical engineering. Postgrad: Materials engineering.

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19 What do phonon dispersion (or lattice dynamics) studies include? May 3 '20
16 On the nature of zero-point energy (ZPE) Oct 31 '20
16 k-points convergence for special quasirandom structures (SQS) of the same material containing different # of atoms Apr 29 '20
15 What do negative phonon frequencies signify? Oct 29 '20
14 What does it mean to say a material is 'anharmonic'? Nov 22 '20
13 Ion-ion interaction potential in Kohn-Sham DFT Dec 29 '20
13 How big should a supercell be in phonon calculations? Jul 8 '20
12 Can ab initio crystal structure methods predict the structure of cuprates from their stoichiometry and quantify the brittleness of those materials? May 3 '20
12 Finite temperature crystal structure prediction Oct 19 '20
12 Suggestions for a good crystal structure visualization workflow Oct 7 '20
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