@article{ISI:000413376800008,
 abstract = {We use an efficient projection scheme for the Fock operator to analyze
the size dependence of silicon quantum dots (QDs) electronic properties.
We compare the behavior of hybrid, screened hybrid and local density
functionals as a function of the dot size up to 800 silicon atoms and
volume of up to similar to 20 nm(3). This allows comparing the
calculations of hybrid and screened hybrid functionals to experimental
results over a wide range of QD sizes. We demonstrate the size dependent
behavior of the band gap, density of states, ionization potential and
HOMO level shift after ionization. We also demonstrate how the use of
Graphical Processing Units (GPUs) can further accelerate such
calculations. (C) 2017 Elsevier B.V. All rights reserved.},
 author = {Gabay, D. and Wang, X. and Lomakin, V. and Boag, A. and Jain, M. and
Natan, A.},
 doi = {10.1016/j.cpc.2017.08.005},
 eissn = {1879-2944},
 issn = {0010-4655},
 journal = {COMPUTER PHYSICS COMMUNICATIONS},
 month = {DEC},
 orcid-numbers = {NATAN, AMIR/0000-0003-4517-5667
Boag, Amir/0000-0002-4859-7788
Jain, Manish/0000-0001-9329-6434},
 pages = {95-101},
 researcherid-numbers = {NATAN, AMIR/K-8208-2016
Boag, Amir/G-1321-2018
Jain, Manish/A-8303-2010},
 times-cited = {4},
 title = {Size dependent electronic properties of silicon quantum dots An analysis
with hybrid, screened hybrid and local density functional theory},
 unique-id = {ISI:000413376800008},
 volume = {221},
 year = {2017}
}