Beyond GGA: benefits from hybrid HSE06 functional for correct description of crystal and electronic structure and lattice dynamics of solids at ambient and elevated pressure
Creators
- 1. Center of New Technologies, Univ. of Warsaw, Zwirki i Wigury 93, 02089 Warsaw (Poland)
Description
Selected cases will be presented of the superior performance of the HSE06 / PBEsol density functional calculations in reproduction of crystal and electronic structure as well as lattice dynamics of extended solids. Particular attention will be devoted to the cases when the ''industrial standard'' GGA-PBE calculations fail badly and provide misleading i.e. erroneous (qualitatively or quantitatively distorted) answers. The fascinating world of high pressure-driven phenomena, including the important issue of metallization of the chemical elements and compounds, will be addressed. Application of the HSE06/PBEsol tandem will then be extended to the seemingly well-established cases of polymorphism of the chemical elements, notably that of carbon. If time allows, selected aspects of the graphite-diamond transformation would be discussed.
Availability note (English)
Available from http://dx.doi.org/10.1088/1742-6596/950/3/032021Additional details
Identifiers
Publishing Information
- Journal Title
- Journal of Physics. Conference Series (Online)
- Journal Volume
- 950
- Journal Issue
- 3
- Journal Page Range
- [1 p.]
- ISSN
- 1742-6596
Conference
- Title
- 53. Joint International Conference on High Pressure Science and Technology
- Acronym
- Joint AIRAPT-25th and EHPRG
- Dates
- 30 Aug - 4 Sep 2015
- Place
- Madrid (Spain)
INIS
- Country of Publication
- United Kingdom
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 52072735
- Subject category
- S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
- Resource subtype / Literary indicator
- Conference
- Descriptors DEI
- CRYSTALS; ELECTRONIC STRUCTURE; FUNCTIONALS; PRESSURE RANGE MEGA PA 10-100; SOLIDS
- Descriptors DEC
- FUNCTIONS; PRESSURE RANGE; PRESSURE RANGE MEGA PA
Optional Information
- Contract/Grant/Project number
- Contract DE-AC52-07NA27344