Matches in SemOpenAlex for { <https://semopenalex.org/work/W4282940675> ?p ?o ?g. }
- W4282940675 endingPage "5284" @default.
- W4282940675 startingPage "5275" @default.
- W4282940675 abstract "Modeling polaron defects is an important aspect of computational materials science, but the description of unpaired spins in density functional theory (DFT) often suffers from delocalization error. To diagnose and correct the overdelocalization of spin defects, we report an implementation of density-corrected (DC-)DFT and its analytic energy gradient. In DC-DFT, an exchange-correlation functional is evaluated using a Hartree-Fock density, thus incorporating electron correlation while avoiding self-interaction error. Results for an electron polaron in models of titania and a hole polaron in Al-doped silica demonstrate that geometry optimization with semilocal functionals drives significant structural distortion, including the elongation of several bonds, such that subsequent single-point calculations with hybrid functionals fail to afford a localized defect even in cases where geometry optimization with the hybrid functional does localize the polaron. This has significant implications for traditional workflows in computational materials science, where semilocal functionals are often used for structure relaxation. DC-DFT calculations provide a mechanism to detect situations where delocalization error is likely to affect the results." @default.
- W4282940675 created "2022-06-16" @default.
- W4282940675 creator A5021507069 @default.
- W4282940675 creator A5052766760 @default.
- W4282940675 creator A5075913412 @default.
- W4282940675 date "2022-06-08" @default.
- W4282940675 modified "2023-10-17" @default.
- W4282940675 title "Detection and Correction of Delocalization Errors for Electron and Hole Polarons Using Density-Corrected DFT" @default.
- W4282940675 cites W110612784 @default.
- W4282940675 cites W1492166963 @default.
- W4282940675 cites W161208503 @default.
- W4282940675 cites W1773259370 @default.
- W4282940675 cites W1966182479 @default.
- W4282940675 cites W1967217565 @default.
- W4282940675 cites W1969786414 @default.
- W4282940675 cites W1970697506 @default.
- W4282940675 cites W1971496675 @default.
- W4282940675 cites W1972210854 @default.
- W4282940675 cites W1974944048 @default.
- W4282940675 cites W1977929445 @default.
- W4282940675 cites W1978556318 @default.
- W4282940675 cites W1979850841 @default.
- W4282940675 cites W1982747359 @default.
- W4282940675 cites W1983805579 @default.
- W4282940675 cites W1986844278 @default.
- W4282940675 cites W1993898990 @default.
- W4282940675 cites W1994653255 @default.
- W4282940675 cites W1994798410 @default.
- W4282940675 cites W1994880295 @default.
- W4282940675 cites W1994921442 @default.
- W4282940675 cites W1999696362 @default.
- W4282940675 cites W2007432258 @default.
- W4282940675 cites W2014805370 @default.
- W4282940675 cites W2015313768 @default.
- W4282940675 cites W2022495401 @default.
- W4282940675 cites W2025495062 @default.
- W4282940675 cites W2025523626 @default.
- W4282940675 cites W2027662533 @default.
- W4282940675 cites W2028054907 @default.
- W4282940675 cites W2031055980 @default.
- W4282940675 cites W2031335692 @default.
- W4282940675 cites W2031429715 @default.
- W4282940675 cites W2033886171 @default.
- W4282940675 cites W2034743675 @default.
- W4282940675 cites W2041252279 @default.
- W4282940675 cites W2042490355 @default.
- W4282940675 cites W2044548995 @default.
- W4282940675 cites W2046242051 @default.
- W4282940675 cites W2049941424 @default.
- W4282940675 cites W2050873319 @default.
- W4282940675 cites W2052269441 @default.
- W4282940675 cites W2052637367 @default.
- W4282940675 cites W2052816952 @default.
- W4282940675 cites W2053947166 @default.
- W4282940675 cites W2062148502 @default.
- W4282940675 cites W2062283333 @default.
- W4282940675 cites W2062387493 @default.
- W4282940675 cites W2064620990 @default.
- W4282940675 cites W2065105379 @default.
- W4282940675 cites W2075101024 @default.
- W4282940675 cites W2076462975 @default.
- W4282940675 cites W2078040362 @default.
- W4282940675 cites W2078068304 @default.
- W4282940675 cites W2082103970 @default.
- W4282940675 cites W2100944415 @default.
- W4282940675 cites W2109224687 @default.
- W4282940675 cites W2116327492 @default.
- W4282940675 cites W2119585240 @default.
- W4282940675 cites W2131560430 @default.
- W4282940675 cites W2149798520 @default.
- W4282940675 cites W2187506073 @default.
- W4282940675 cites W2207430170 @default.
- W4282940675 cites W2235977407 @default.
- W4282940675 cites W2237852399 @default.
- W4282940675 cites W2317864635 @default.
- W4282940675 cites W2330864370 @default.
- W4282940675 cites W2333923308 @default.
- W4282940675 cites W2507946536 @default.
- W4282940675 cites W2599688682 @default.
- W4282940675 cites W2745716892 @default.
- W4282940675 cites W2753599174 @default.
- W4282940675 cites W2782394325 @default.
- W4282940675 cites W2784695311 @default.
- W4282940675 cites W2807378687 @default.
- W4282940675 cites W2893236967 @default.
- W4282940675 cites W2963657244 @default.
- W4282940675 cites W2983668229 @default.
- W4282940675 cites W3039242783 @default.
- W4282940675 cites W3089313012 @default.
- W4282940675 cites W3090387876 @default.
- W4282940675 cites W3091149505 @default.
- W4282940675 cites W3100156733 @default.
- W4282940675 cites W3100500752 @default.
- W4282940675 cites W3101558608 @default.
- W4282940675 cites W3118336733 @default.
- W4282940675 cites W3165154036 @default.
- W4282940675 cites W3193988690 @default.
- W4282940675 cites W3196158116 @default.