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• W2978908251 abstract "We use real-time density functional theory on a real-space grid to calculate electronic excitations of bacteriochlorophyll chromophores of the light-harvesting complex 2 (LH2). Comparison with Gaussian basis set calculations allows us to assess the numerical trust range for computing electron dynamics in coupled chromophores with both types of techniques. Tuned range-separated hybrid calculations for one bacteriochlorophyll as well as two coupled ones are used as a reference against which we compare results from the adiabatic time-dependent local density approximation (TDLDA). The tuned range-separated hybrid calculations lead to a qualitatively correct description of the electronic excitations and couplings. They allow us to identify spurious charge-transfer excitations that are obtained with the TDLDA. When we take into account the environment that the LH2 protein complex forms for the bacteriochlorophylls, we find that it substantially shifts the energy of the spurious charge-transfer excitations, restoring a qualitatively correct electronic coupling of the dominant excitations also for TDLDA." @default.
• W2978908251 created "2019-10-10" @default.
• W2978908251 creator A5003341974 @default.
• W2978908251 creator A5012191149 @default.
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• W2978908251 creator A5091211906 @default.
• W2978908251 date "2019-10-04" @default.
• W2978908251 modified "2023-10-02" @default.
• W2978908251 title "Assessing density functional theory in real-time and real-space as a tool for studying bacteriochlorophylls and the light-harvesting complex 2" @default.
• W2978908251 cites W1497069881 @default.
• W2978908251 cites W1570560748 @default.
• W2978908251 cites W1600176123 @default.
• W2978908251 cites W1659566724 @default.
• W2978908251 cites W1967960518 @default.
• W2978908251 cites W1968241508 @default.
• W2978908251 cites W1971566099 @default.
• W2978908251 cites W1971636610 @default.
• W2978908251 cites W1972338313 @default.
• W2978908251 cites W1975813924 @default.
• W2978908251 cites W1977146182 @default.
• W2978908251 cites W1977517912 @default.
• W2978908251 cites W1979195253 @default.
• W2978908251 cites W1979571930 @default.
• W2978908251 cites W1980197072 @default.
• W2978908251 cites W1982170663 @default.
• W2978908251 cites W1982356449 @default.
• W2978908251 cites W1983079974 @default.
• W2978908251 cites W1989854295 @default.
• W2978908251 cites W1991713655 @default.
• W2978908251 cites W1994402780 @default.
• W2978908251 cites W1996407050 @default.
• W2978908251 cites W1997907877 @default.
• W2978908251 cites W1998655260 @default.
• W2978908251 cites W1999716371 @default.
• W2978908251 cites W2000690176 @default.
• W2978908251 cites W2000798385 @default.
• W2978908251 cites W2001177502 @default.
• W2978908251 cites W2004337387 @default.
• W2978908251 cites W2008214527 @default.
• W2978908251 cites W2009018767 @default.
• W2978908251 cites W2009980680 @default.
• W2978908251 cites W2010679523 @default.
• W2978908251 cites W2017627877 @default.
• W2978908251 cites W2017629110 @default.
• W2978908251 cites W2020828451 @default.
• W2978908251 cites W2026172453 @default.
• W2978908251 cites W2026444402 @default.
• W2978908251 cites W2027408247 @default.
• W2978908251 cites W2029582401 @default.
• W2978908251 cites W2029820011 @default.
• W2978908251 cites W2033620375 @default.
• W2978908251 cites W2034078366 @default.
• W2978908251 cites W2038240845 @default.
• W2978908251 cites W2045162020 @default.
• W2978908251 cites W2045596260 @default.
• W2978908251 cites W2049137131 @default.
• W2978908251 cites W2050078008 @default.
• W2978908251 cites W2050466511 @default.
• W2978908251 cites W2051184538 @default.
• W2978908251 cites W2053839673 @default.
• W2978908251 cites W2054173211 @default.
• W2978908251 cites W2057443213 @default.
• W2978908251 cites W2058363175 @default.
• W2978908251 cites W2058398316 @default.
• W2978908251 cites W2060828076 @default.
• W2978908251 cites W2062852634 @default.
• W2978908251 cites W2062917591 @default.
• W2978908251 cites W2064110186 @default.
• W2978908251 cites W2064542583 @default.
• W2978908251 cites W2066870295 @default.
• W2978908251 cites W2067718414 @default.
• W2978908251 cites W2069197437 @default.
• W2978908251 cites W2074978114 @default.
• W2978908251 cites W2076463483 @default.
• W2978908251 cites W2077018396 @default.
• W2978908251 cites W2079269342 @default.
• W2978908251 cites W2079994357 @default.
• W2978908251 cites W2081620547 @default.
• W2978908251 cites W2086806986 @default.
• W2978908251 cites W2089897748 @default.
• W2978908251 cites W2090902604 @default.
• W2978908251 cites W2091130390 @default.
• W2978908251 cites W2095808263 @default.
• W2978908251 cites W2100798359 @default.
• W2978908251 cites W2103295820 @default.
• W2978908251 cites W2103818707 @default.
• W2978908251 cites W2118950175 @default.
• W2978908251 cites W2119010536 @default.
• W2978908251 cites W2123188073 @default.
• W2978908251 cites W2125657028 @default.
• W2978908251 cites W2127857609 @default.
• W2978908251 cites W2129919603 @default.
• W2978908251 cites W2134771117 @default.
• W2978908251 cites W2140831051 @default.
• W2978908251 cites W2142055105 @default.
• W2978908251 cites W2147770515 @default.

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