Precision and efficiency in solid-state pseudopotential calculations
نویسندگان
چکیده
منابع مشابه
Pseudopotential Calculations of GeSn Pseudopotential calculations of strained-GeSn/SiGeSn hetero-structures
We have obtained empirical pseudopotential parameters for α-Sn and employed the pseudopotential method along with the virtual crystal approximation to model GeSn and SiGeSn alloys. The calculated direct and indirect band gaps of GeSn and SiGeSn show good agreement with experimental data at 300K available till date. The derived pseudopotential parameter set was used to extract various band struc...
متن کاملRelativistic Pseudopotential Calculations for Electronic Excited States
Relativistic and electron correlation effects play a important role in the electronic structure of molecules containing heavy elements (main group elements, transition metals, lanthanide and actinide complexes). It is therefore mandatory to account for them in quantum mechanical methods used in theoretical chemistry, when investigating for instance the properties of heavy atoms and molecules in...
متن کاملPseudopotential calculations of nanoscale CdSe quantum dots.
A plane-wave semiempirical pseudopotential method with nonlocal potentials and spin-orbit coupling is used to calculate the electronic structure of surface-passivated wurtzite CdSe quantum dots with up to 1000 atoms. The calculated optical absorption spectrum reproduces the features of the experimental results and the exciton energies agree to within ;0.1 eV over a range of dot sizes. The corre...
متن کاملTruncated spherical-wave basis set for first-principles pseudopotential calculations
Analytic results for twoand three-centre integrals are derived for the truncated spherical-wave basis set designed for first-principles pseudopotential calculations within density-functional theory. These allow the overlap, kinetic energy and non-local pseudopotential matrix elements to be calculated efficiently and accurately. In particular, the scaling of the computational effort with maximum...
متن کاملParallel Empirical Pseudopotential ElectronicStructure Calculations for MillionAtom Systems
We present a parallel implementation of the previously developed folded spectrum method for empirical pseudopotential electronic structure calculations. With the parallel implementation we can calculate a small number of electronic states for systems of up to one million atoms. A plane-wave basis is used to expand the wavefunctions in the same way as is commonly used in ab initio calculations, ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: npj Computational Materials
سال: 2018
ISSN: 2057-3960
DOI: 10.1038/s41524-018-0127-2