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cond-mat.mtrl-sci2024
Energy Window Muffin Tin Orbitals (EWMTO) and Energy Window Linear Muffin Tin orbitals (EWLMTO) within the Atomic Sphere Approximation (ASA)
Garry Goldstein
In this work we propose two new, closely related, efficient basis sets for the electronic structure problem. The basis sets are based on the Muffin Tin Orbital (MTO) idea that the…
cond-mat.mtrl-sci2024
Energy Window Augmented Plane Waves Approach to Density Functional Theory
Garry Goldstein
In this work we present a new method for basis set generation for electronic structure calculations of crystalline solids. This procedure is aimed at applications to Density Functi…