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- W3158182597 abstract "We review recent developments in the framework of simplified quantum chemistry for excited state and optical response properties (sTD-DFT) and present future challenges for new method developments to improve accuracy and extend the range of application. In recent years, the scope of sTD-DFT was extended to molecular response calculations of the polarizability, optical rotation, first hyperpolarizability, two-photon absorption (2PA), and excited-state absorption for large systems with hundreds to thousands of atoms. The recently introduced spin-flip simplified time-dependent density functional theory (SF-sTD-DFT) variant enables an ultrafast treatment for diradicals and related strongly correlated systems. A few drawbacks were also identified, specifically for the computation of 2PA cross sections. We propose solutions to this problem and how to generally improve the accuracy of simplified schemes. New possible simplified schemes are also introduced for strongly correlated systems, e.g., with a second-order perturbative correlation correction. Interpretation tools that can extract chemical structure-property relationships from excited state or response calculations are also discussed. In particular, the recently introduced method-agnostic RespA approach based on natural response orbitals (NROs) as the key concept is employed." @default.
- W3158182597 created "2021-05-10" @default.
- W3158182597 creator A5007685801 @default.
- W3158182597 creator A5021145993 @default.
- W3158182597 date "2021-04-30" @default.
- W3158182597 modified "2023-09-24" @default.
- W3158182597 title "Perspective on Simplified Quantum Chemistry Methods for Excited States and Response Properties" @default.
- W3158182597 cites W1569703412 @default.
- W3158182597 cites W181980536 @default.
- W3158182597 cites W1906461956 @default.
- W3158182597 cites W1963737263 @default.
- W3158182597 cites W1973336827 @default.
- W3158182597 cites W1973368501 @default.
- W3158182597 cites W1974383200 @default.
- W3158182597 cites W1982418442 @default.
- W3158182597 cites W1997151511 @default.
- W3158182597 cites W2005207642 @default.
- W3158182597 cites W2007970949 @default.
- W3158182597 cites W2019782687 @default.
- W3158182597 cites W2021029535 @default.
- W3158182597 cites W2022696619 @default.
- W3158182597 cites W2026444402 @default.
- W3158182597 cites W2030976617 @default.
- W3158182597 cites W2034690089 @default.
- W3158182597 cites W2039214762 @default.
- W3158182597 cites W2043555321 @default.
- W3158182597 cites W2046197522 @default.
- W3158182597 cites W2049745077 @default.
- W3158182597 cites W2052571740 @default.
- W3158182597 cites W2056967289 @default.
- W3158182597 cites W2057643947 @default.
- W3158182597 cites W2058398316 @default.
- W3158182597 cites W2058574018 @default.
- W3158182597 cites W2060858284 @default.
- W3158182597 cites W2065096041 @default.
- W3158182597 cites W2066053481 @default.
- W3158182597 cites W2068046234 @default.
- W3158182597 cites W2069220930 @default.
- W3158182597 cites W2070709018 @default.
- W3158182597 cites W2074798388 @default.
- W3158182597 cites W2076102662 @default.
- W3158182597 cites W2076940601 @default.
- W3158182597 cites W2077572701 @default.
- W3158182597 cites W2084003393 @default.
- W3158182597 cites W2084053963 @default.
- W3158182597 cites W2084135044 @default.
- W3158182597 cites W2085842264 @default.
- W3158182597 cites W2087867880 @default.
- W3158182597 cites W2089445180 @default.
- W3158182597 cites W2091130390 @default.
- W3158182597 cites W2091883053 @default.
- W3158182597 cites W2095100262 @default.
- W3158182597 cites W2099805477 @default.
- W3158182597 cites W2101022215 @default.
- W3158182597 cites W2102807619 @default.
- W3158182597 cites W2124948907 @default.
- W3158182597 cites W2150451988 @default.
- W3158182597 cites W2165663689 @default.
- W3158182597 cites W2170681123 @default.
- W3158182597 cites W2230728100 @default.
- W3158182597 cites W2254915017 @default.
- W3158182597 cites W2321440455 @default.
- W3158182597 cites W2330848199 @default.
- W3158182597 cites W2337275246 @default.
- W3158182597 cites W2338723217 @default.
- W3158182597 cites W2342992980 @default.
- W3158182597 cites W2490695247 @default.
- W3158182597 cites W2499071604 @default.
- W3158182597 cites W2501886121 @default.
- W3158182597 cites W2512500988 @default.
- W3158182597 cites W2593617481 @default.
- W3158182597 cites W2744074232 @default.
- W3158182597 cites W2776904366 @default.
- W3158182597 cites W2777236293 @default.
- W3158182597 cites W2789831717 @default.
- W3158182597 cites W2884154229 @default.
- W3158182597 cites W2884274640 @default.
- W3158182597 cites W2886993015 @default.
- W3158182597 cites W2891745896 @default.
- W3158182597 cites W2896476735 @default.
- W3158182597 cites W2911997094 @default.
- W3158182597 cites W2921431615 @default.
- W3158182597 cites W2932297636 @default.
- W3158182597 cites W2947862192 @default.
- W3158182597 cites W2951940194 @default.
- W3158182597 cites W2981408957 @default.
- W3158182597 cites W2981703741 @default.
- W3158182597 cites W2996938085 @default.
- W3158182597 cites W3006234984 @default.
- W3158182597 cites W3011919443 @default.
- W3158182597 cites W3013187536 @default.
- W3158182597 cites W3021467093 @default.
- W3158182597 cites W3081464635 @default.
- W3158182597 cites W3082936952 @default.
- W3158182597 cites W3105671461 @default.
- W3158182597 cites W3144642009 @default.
- W3158182597 cites W3155040610 @default.
- W3158182597 cites W4247139292 @default.