Matches in SemOpenAlex for { <https://semopenalex.org/work/W3210302477> ?p ?o ?g. }
- W3210302477 endingPage "10892" @default.
- W3210302477 startingPage "10886" @default.
- W3210302477 abstract "The nonadiabatic (NA) process is crucial to photochemistry and photophysics and requires an atomistic understanding. However, conventional NA molecular dynamics (MD) for condensed-phase materials on the nanoscale are generally limited to the semilocal exchange-correlation functional, which suffers from the bandgap and thus NA coupling (NAC) problems. We consider TiO2 and a black phosphorus monolayer as two prototypical systems, perform NA-MD simulations of nonradiative electron-hole recombination, and demonstrate for the first time that density functional theory (DFT) half-electron self-energy correction can reproduce the bandgap, effective masses of carriers, luminescence line widths, NAC, and excited-state lifetimes of the two systems at the hybrid functional level while the computational cost remains at that of the Predew-Burke-Ernzerhof functional. Our study indicates that the DFT-1/2 method can greatly accelerate NA-MD simulations while maintaining the accuracy of the hybrid functional, providing an advantage for studying photoexcitation dynamics for large-scale condensed-phase materials." @default.
- W3210302477 created "2021-11-08" @default.
- W3210302477 creator A5008829628 @default.
- W3210302477 creator A5066400832 @default.
- W3210302477 date "2021-11-03" @default.
- W3210302477 modified "2023-10-10" @default.
- W3210302477 title "Density Functional Theory Half-Electron Self-Energy Correction for Fast and Accurate Nonadiabatic Molecular Dynamics" @default.
- W3210302477 cites W1596779608 @default.
- W3210302477 cites W1721767752 @default.
- W3210302477 cites W1840008626 @default.
- W3210302477 cites W1910498369 @default.
- W3210302477 cites W1964678249 @default.
- W3210302477 cites W1967284986 @default.
- W3210302477 cites W1974864645 @default.
- W3210302477 cites W1974940953 @default.
- W3210302477 cites W1981368803 @default.
- W3210302477 cites W1982356449 @default.
- W3210302477 cites W1983311062 @default.
- W3210302477 cites W1991613836 @default.
- W3210302477 cites W1992113172 @default.
- W3210302477 cites W2004115981 @default.
- W3210302477 cites W2008961803 @default.
- W3210302477 cites W2015897065 @default.
- W3210302477 cites W2016244167 @default.
- W3210302477 cites W2024561851 @default.
- W3210302477 cites W2029281675 @default.
- W3210302477 cites W2045749636 @default.
- W3210302477 cites W2047755747 @default.
- W3210302477 cites W2047964938 @default.
- W3210302477 cites W2049397384 @default.
- W3210302477 cites W2053492096 @default.
- W3210302477 cites W2058398316 @default.
- W3210302477 cites W2063341142 @default.
- W3210302477 cites W2064766490 @default.
- W3210302477 cites W2066556212 @default.
- W3210302477 cites W2068920655 @default.
- W3210302477 cites W2075699404 @default.
- W3210302477 cites W2079753334 @default.
- W3210302477 cites W2083222334 @default.
- W3210302477 cites W2085093563 @default.
- W3210302477 cites W2085867137 @default.
- W3210302477 cites W2087044477 @default.
- W3210302477 cites W2087902811 @default.
- W3210302477 cites W2088380112 @default.
- W3210302477 cites W2090642313 @default.
- W3210302477 cites W2092157292 @default.
- W3210302477 cites W2126140700 @default.
- W3210302477 cites W2150315430 @default.
- W3210302477 cites W2230728100 @default.
- W3210302477 cites W2231468290 @default.
- W3210302477 cites W2247311208 @default.
- W3210302477 cites W2318724650 @default.
- W3210302477 cites W2318777578 @default.
- W3210302477 cites W2336011353 @default.
- W3210302477 cites W2540393679 @default.
- W3210302477 cites W2565944139 @default.
- W3210302477 cites W2586104418 @default.
- W3210302477 cites W2606102523 @default.
- W3210302477 cites W2606278782 @default.
- W3210302477 cites W2606424625 @default.
- W3210302477 cites W2606953003 @default.
- W3210302477 cites W2755286441 @default.
- W3210302477 cites W2810529430 @default.
- W3210302477 cites W2891503890 @default.
- W3210302477 cites W2895596273 @default.
- W3210302477 cites W2910662984 @default.
- W3210302477 cites W3033883765 @default.
- W3210302477 cites W3046069267 @default.
- W3210302477 cites W3049679689 @default.
- W3210302477 cites W3102252930 @default.
- W3210302477 cites W3106069169 @default.
- W3210302477 cites W3106183465 @default.
- W3210302477 cites W3135621138 @default.
- W3210302477 cites W3135838055 @default.
- W3210302477 cites W3175283346 @default.
- W3210302477 cites W3197482738 @default.
- W3210302477 cites W4248323090 @default.
- W3210302477 doi "https://doi.org/10.1021/acs.jpclett.1c03077" @default.
- W3210302477 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34730966" @default.
- W3210302477 hasPublicationYear "2021" @default.
- W3210302477 type Work @default.
- W3210302477 sameAs 3210302477 @default.
- W3210302477 citedByCount "8" @default.
- W3210302477 countsByYear W32103024772022 @default.
- W3210302477 countsByYear W32103024772023 @default.
- W3210302477 crossrefType "journal-article" @default.
- W3210302477 hasAuthorship W3210302477A5008829628 @default.
- W3210302477 hasAuthorship W3210302477A5066400832 @default.
- W3210302477 hasConcept C121332964 @default.
- W3210302477 hasConcept C147597530 @default.
- W3210302477 hasConcept C152365726 @default.
- W3210302477 hasConcept C155220765 @default.
- W3210302477 hasConcept C159467904 @default.
- W3210302477 hasConcept C181500209 @default.
- W3210302477 hasConcept C181966813 @default.
- W3210302477 hasConcept C184779094 @default.
- W3210302477 hasConcept C185592680 @default.
- W3210302477 hasConcept C192562407 @default.