Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

QUMEC: Software for Quantum Mechanics First Principle Calculation in 3-Dimensional Real Space

Version 1 : Received: 29 August 2020 / Approved: 30 August 2020 / Online: 30 August 2020 (17:37:33 CEST)

How to cite: Hosseinzadeh, H. QUMEC: Software for Quantum Mechanics First Principle Calculation in 3-Dimensional Real Space. Preprints 2020, 2020080681 (doi: 10.20944/preprints202008.0681.v1). Hosseinzadeh, H. QUMEC: Software for Quantum Mechanics First Principle Calculation in 3-Dimensional Real Space. Preprints 2020, 2020080681 (doi: 10.20944/preprints202008.0681.v1).

Abstract

We present software on total energy calculation by quantum mechanics first principle method with a graphic user interface (GUI). Total energy calculation in this software is based on numerical analysis of time-dependent density functional (the used numerical method is finite difference time domain). QUMEC package has been equipped by common exchange-correlation energy terms with electron spin polarization calculation. With this package, users can calculate the total energy of the free particle, bulk materials, and materials with free surfaces at the atomic scale. The package is tested by several physical subjects, i.e., the surface energy of nano-LiCoO2 and diffusion constant of lithium atoms in LiNi­0.5Mn1.5O4.

Subject Areas

Quantum mechanics; DFT; Pseudopotential; Total energy calculation; Software

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