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Heyd-Scuseria-Ernzerhof (HSE)

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Book Chapter
Series: AIPP Books, Principles
Published: March 2023
10.1063/9780735425590_002
EISBN: 978-0-7354-2559-0
ISBN: 978-0-7354-2556-9
... , J. , Scuseria , G. E. , and Ernzerhof , M. , “ Hybrid functionals based on a screened Coulomb potential ,” J. Chem. Phys.   118 , 8207 – 8215 ( 2003 ). 10.1063/1.1564060 Hohenberg , P. and Kohn , W. , “ Thermal properties of the inhomogeneous electron gas ,” Phys. Rev...
Book Chapter
Series: AIPP Books, Principles
Published: May 2021
10.1063/9780735421684_001
EISBN: 978-0-7354-2168-4
ISBN: 978-0-7354-2291-9
... potential allows it computer-specific demands that precise energy exchanges be tested during recurring calculations. The computational effort is somewhat lowered due to small range hybrid functionals such as the HeydScuseriaErnzerhof (HSE) ( Heyd et al., 2003 ), considering just brief...
Book Chapter
Series: AIPP Books, Methods
Published: December 2020
10.1063/9780735422698_003
EISBN: 978-0-7354-2269-8
ISBN: 978-0-7354-2270-4
... section filling time dislocation-related defect isolated point defect metalorganic vapor phase epitaxy (MOVPE) hydride vapor phase epitaxy (HVPE) electron irradiation proton irradiation first-principles calculation Heyd-Scuseria-Ernzerhof (HSE) activation energy zero-phonon line (ZPL) carbon...
Book Chapter
Series: AIPP Books, Methods
Published: December 2020
10.1063/9780735422698_001
EISBN: 978-0-7354-2269-8
ISBN: 978-0-7354-2270-4
... of the valence band near the Γ-point 90 and this was supported by more recent calculations 91 , 92 using the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional approach. 93 , 94 The majority of experimental trials have determined...
Book
Book Cover Image
Series: AIPP Books, Principles
Published: May 2021
10.1063/9780735421684
EISBN: 978-0-7354-2168-4
ISBN: 978-0-7354-2291-9
Book Chapter
Series: AIPP Books, Methods
Published: December 2020
10.1063/9780735422698_002
EISBN: 978-0-7354-2269-8
ISBN: 978-0-7354-2270-4
... or semilocal functionals have sometimes led to quantitative failure (e.g., bandgap error). 4 Therefore, experimentally obtained deep levels should be compared with the results of first-principles calculations using the hybrid functional approach proposed by Heyd, Scuseria, and Ernzerhof (HSE...
Book
Book Cover Image
Series: AIPP Books, Methods
Published: December 2020
10.1063/9780735422698
EISBN: 978-0-7354-2269-8
ISBN: 978-0-7354-2270-4