SPARC-X-API: Versatile Python Interface for Real-space Density Functional Theory Calculations

Density Functional Theory (DFT) is the de facto workhorse for large-scale electronic structure calculations in chemistry and materials science. While plane-wave DFT implementations remain the most widely used, real-space DFT provides advantages in handling complex boundary conditions and scaling to...

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Veröffentlicht in:	arXiv.org 2024-11
Hauptverfasser:	Tian, Tian, Timmerman, Lucas R, Kumar, Shashikant, Comer, Ben, Medford, Andrew J, Suryanarayana, Phanish
Format:	Artikel
Sprache:	eng
Schlagworte:	Application programming interface Boundary conditions Density functional theory Electronic structure First principles Message passing Plane waves Scaling Space density
Online-Zugang:	Volltext
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