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Optimizing the Full Potential Linear Muffin Tin Orbital Basis Set

Presenter:
Eliana
Krakovsky
Profile Link:
University:
Stanford University
Program:
SSGF
Year:
2025

Density functional theory (DFT) calculations for 5f and 5d block materials and materials in high compression require the use of all-electron methods that explicitly treat core electrons. The full potential linear muffin-tin orbital (FP-LMTO) method is one of the most efficient all-electron approaches. However, the accuracy of this method relies on a judicious choice of so-called “tail energies” in constructing the basis for FP-LMTO calculations. Since the tail energies satisfy a variational principle, they can, in principle, be chosen to optimize the accuracy of calculations. We investigate ways to choose tail energies, including through the use of physics-informed choices.