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QMCPACK / pseudopotentiallibrary

Repository for PseudopotentialLibrary.org website and database
https://pseudopotentiallibrary.org
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Add pseudopotentials from PRB 93 075143 (2016) #12

Closed jtkrogel closed 6 years ago

jtkrogel commented 6 years ago

Adding pseudopotentials from J. T. Krogel, J. A. Santana, and F. A. Reboredo, "Pseudopotentials for quantum Monte Carlo studies of transition metal oxides," Physical Review B 93, 075143 (2016).

prckent commented 6 years ago

Thanks. The recipe names are rather long. How about OptTM and OptRRKJ?

jtkrogel commented 6 years ago

They are, but we need a way to distinguish OPIUM derived potentials as they have been made by Luke, myself, Juan, and others with potentially overlapping elements. For example, I know we (speaking broadly) have at least two OPIUM-derived RRKJ potentials for oxygen that have been used in different works.

My implicit suggestion with the naming is that we include the first work to use the potential in the name since the recipe varies from author to author, even within OPIUM RRKJ.

prckent commented 6 years ago

Good points. I suggest we adopt this scheme for potentials that don't have a "brand name" e.g. due to the use of a new formalism. There might be some website formatting trouble due to the use of long names, but lets evaluate after the merge.