6533b871fe1ef96bd12d22c5

RESEARCH PRODUCT

Potentials and Electronic Structure Calculations of Non-regular Nanosystems

Stefano BellucciYuri ShuninTamara Lobanova-shuninaAlytis Gruodis

subject

PhysicsCondensed matter physicsDangling bondCoulombElectronic structure

description

Methods of numerical investigations of potentials and pseudopotentials for fundamental properties calculations (electronic, vibrational, electron-phonon phenomena, etc.) of condensed matter constitute a basic principle of modelling. It is very essential to find specific analytical approaches to the calculation of atomic and ‘crystalline’ potentials to make the calculations most effective. In particular, we pay attention to the modelling of pure Coulomb contributions and their exchange-correlation corrections in the framework of Xα- и Xαβ-approximations.

yearjournalcountryeditionlanguage
2017-11-23
https://doi.org/10.1007/978-3-319-69167-1_3