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Hitanshu Sachania

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

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17 What is included in phonon dispersion (or lattice dynamics) studies? May 3
15 k-points convergence for special quasirandom structures (SQS) of the same material containing different # of atoms Apr 29
13 How big should a supercell be in phonon calculations? Jul 8
12 Can ab initio crystal structure methods predict the structure of cuprates from their stoichiometry and quantify the brittleness of those materials? May 3
12 Correlation Functions in the Cluster Variation Method [closed] Jun 27
11 Permissible amount of forces on ions in a relaxed structure Aug 16
11 Effect of ISYM tag on Partial Density of States (VASP version < 6) Aug 22
11 Which properties of a material calculated using density functional theory are affected by smearing? Aug 16
11 Can we do anything to reduce the number of displacements in a frozen phonon lattice dynamics study? May 27
10 Is it okay to take a cubic Monkhorst-Pack k-mesh for a non-cubic supercell in a DFT calculation? Aug 8
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