Maximally localized Wannier functions within the (L)APW+LO method

Autor:	Claudia Draxl, Sebastian Tillack, Andris Gulans
Rok vydání:	2020
Předmět:	Physics Wannier function 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Reciprocal lattice Atomic orbital Quantum mechanics 0103 physical sciences Point (geometry) Variety (universal algebra) 010306 general physics 0210 nano-technology Wave function Bloch wave
Zdroj:	Physical Review B. 101
ISSN:	2469-9969 2469-9950
Popis:	Maximally localized Wannier functions (MLWFs) form a valuable alternative to Bloch waves. They offer insight into chemical bonding and form an excellent starting point for a variety of numerical problems. Here, the authors present a robust and automated scheme for the construction of MLWFs from atomiclike orbitals in an all-electron first-principles framework. They demonstrate its applicability to a vast variety of materials covering semiconductors, (semi)metals, and complex organic-inorganic interfaces. This allows them to access electronic single-(quasi)particle energies and wavefunctions for both occupied and unoccupied states at several thousands of arbitrary points in reciprocal space at low computational cost, while retaining high precision.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::548900e95a5ef7feb87ccd5978d36016 https://doi.org/10.1103/physrevb.101.235102 Zobrazit plný text záznamu