Calculation of point defects in rutile TiO2by the screened-exchange hybrid functional

2012 ◽  
Vol 86 (7) ◽  
Author(s):  
Hsin-Yi Lee ◽  
Stewart J. Clark ◽  
John Robertson
Keyword(s):  
Point Defects ◽  
Hybrid Functional ◽  
Screened Exchange

Concentration of point defects in wurtzite AlN: A hybrid functional study

2012 ◽  
Vol 98 (3) ◽  
pp. 36003 ◽  
Author(s):  
Leonardo Silvestri ◽  
Kerry Dunn ◽  
Steven Prawer ◽  
François Ladouceur
Keyword(s):  
Point Defects ◽  
Functional Study ◽  
Hybrid Functional

Native point defects inLaAlO3: A hybrid functional study

2013 ◽  
Vol 88 (21) ◽  
Author(s):  
Minseok Choi ◽  
Anderson Janotti ◽  
Chris G. Van de Walle
Keyword(s):  
Point Defects ◽  
Functional Study ◽  
Hybrid Functional ◽  
Native Point Defects

Screened exchange hybrid density functional for accurate and efficient structures and interaction energies

2016 ◽  
Vol 18 (23) ◽  
pp. 15519-15523 ◽  
Author(s):  
Jan Gerit Brandenburg ◽  
Eike Caldeweyher ◽  
Stefan Grimme
Keyword(s):  
Density Functional ◽  
Interaction Energies ◽  
Computationally Efficient ◽  
Hybrid Functional ◽  
Screened Exchange ◽  
Hybrid Density Functional

HSE-3c: a computationally efficient and numerically robust screened hybrid functional that can be applied to periodic small gap systems.

A hybrid functional study of native point defects in Cu2SnS3: implications for reducing carrier recombination

2018 ◽  
Vol 20 (1) ◽  
pp. 256-261 ◽  
Author(s):  
Pin-Wen Guan ◽  
Zi-Kui Liu
Keyword(s):  
Point Defects ◽  
Defect Chemistry ◽  
Functional Study ◽  
Hybrid Functional ◽  
Experimental Conditions ◽  
Native Point Defects ◽  
Carrier Recombination ◽  
The Earth ◽  
Earth Abundant ◽  
Solar Material

Study of defect chemistry in the earth-abundant solar material Cu2SnS3 reveals abundant deep centers causing recombination under typical experimental conditions.

scholarly journals The GW Miracle in Many-Body Perturbation Theory for the Ionization Potential of Molecules

2021 ◽  
Vol 9 ◽  
Author(s):  
Fabien Bruneval ◽  
Nike Dattani ◽  
Michiel J. van Setten
Keyword(s):  
Perturbation Theory ◽  
Ionization Potential ◽  
Positive Impact ◽  
Second Order ◽  
Many Body ◽  
Hybrid Functional ◽  
Hartree Fock ◽  
Screened Exchange ◽  
Many Body Perturbation Theory ◽  
High Level

We use the GW100 benchmark set to systematically judge the quality of several perturbation theories against high-level quantum chemistry methods. First of all, we revisit the reference CCSD(T) ionization potentials for this popular benchmark set and establish a revised set of CCSD(T) results. Then, for all of these 100 molecules, we calculate the HOMO energy within second and third-order perturbation theory (PT2 and PT3), and, GW as post-Hartree-Fock methods. We found GW to be the most accurate of these three approximations for the ionization potential, by far. Going beyond GW by adding more diagrams is a tedious and dangerous activity: We tried to complement GW with second-order exchange (SOX), with second-order screened exchange (SOSEX), with interacting electron-hole pairs (WTDHF), and with a GW density-matrix (γGW). Only the γGW result has a positive impact. Finally using an improved hybrid functional for the non-interacting Green’s function, considering it as a cheap way to approximate self-consistency, the accuracy of the simplest GW approximation improves even more. We conclude that GW is a miracle: Its subtle balance makes GW both accurate and fast.

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