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

Sergey V. Levchenko, Matthias Scheffler

Результат исследований: Вклад в журналСтатьярецензирование

Аннотация

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.

Язык оригиналаАнглийский
Страницы (с-по)42-46
Число страниц5
ЖурналComputer Physics Communications
Том237
DOI
СостояниеОпубликовано - апр. 2019

Fingerprint

Подробные сведения о темах исследования «Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations». Вместе они формируют уникальный семантический отпечаток (fingerprint).

Цитировать