Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations

Sergey V. Levchenko, Matthias Scheffler

Research output: Contribution to journalArticlepeer-review

Abstract

We present a code-independent compact representation of one-electron wavefunctions and other volumetric data (electron density, electrostatic potential, etc.) produced by electronic-structure calculations. The compactness of the representation insures minimization of digital storage requirements for the computational data, while the code-independence makes the data ready for “big data” analytics. Our approach allows to minimize differences between original and the new representation, and is in principle information-lossless. The procedure for obtaining the wavefunction representation is closely related to construction of natural atomic orbitals, and benefits from the localization of Wannier functions. Thus, our approach fits perfectly any infrastructure providing a code-independent tool set for electronic-structure data analysis.

Original languageEnglish
Pages (from-to)42-46
Number of pages5
JournalComputer Physics Communications
Volume237
DOIs
Publication statusPublished - Apr 2019

Keywords

  • Electronic-structure calculations
  • Materials database
  • Wavefunction storage

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