dorsal/arxiv
View SchemaAn efficient k.p method for calculation of total energy and electronic density of states
| Authors | Marcella Iannuzzi, Michele Parrinello |
|---|---|
| Categories | |
| ArXiv ID | physics/0108004 |
| URL | https://arxiv.org/abs/physics/0108004 |
| DOI | 10.1103/PhysRevB.64.233104 |
Abstract
An efficient method for calculating the electronic structure in large systems with a fully converged BZ sampling is presented. The method is based on a k.p-like approximation developed in the framework of the density functional perturbation theory. The reliability and efficiency of the method are demostrated in test calculations on Ar and Si supercells.
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"abstract": "An efficient method for calculating the electronic structure in large systems\nwith a fully converged BZ sampling is presented. The method is based on a\nk.p-like approximation developed in the framework of the density functional\nperturbation theory. The reliability and efficiency of the method are\ndemostrated in test calculations on Ar and Si supercells.",
"arxiv_id": "physics/0108004",
"authors": [
"Marcella Iannuzzi",
"Michele Parrinello"
],
"categories": [
"physics.comp-ph"
],
"doi": "10.1103/PhysRevB.64.233104",
"title": "An efficient k.p method for calculation of total energy and electronic density of states",
"url": "https://arxiv.org/abs/physics/0108004"
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