Matches in SemOpenAlex for { <https://semopenalex.org/work/W3101293559> ?p ?o ?g. }
- W3101293559 endingPage "184115" @default.
- W3101293559 startingPage "184115" @default.
- W3101293559 abstract "A seminumerical algorithm capable of performing large-scale (time-dependent) density functional theory (TD-DFT) calculations to extract excitation energies and other ground-state and excited-state properties is outlined. The algorithm uses seminumerical integral techniques for evaluating Coulomb and exchange parts for a set of density matrices as occurring in standard TD-DFT or similar methods for the evaluation of vibrational frequencies. A suitable optimized de-aliasing procedure is introduced. The latter does not depend on further auxiliary quantities and retains the symmetry of a given density matrix. The algorithm is self-contained and applicable to any orbital basis set available without the need for further auxiliary basis sets or optimized de-aliasing grids. Relativistic two-component excited-state TD-DFT calculations are reported for the first time using the developed seminumerical algorithm for standard and local hybrid density functional approximations. Errors are compared with the widely used “resolution of the identity” (RI) approximations for Coulomb (RI-J) and exchange integrals (RI-K). The fully seminumerical algorithm does not exhibit an enlarged error for standard DFT functionals compared to the RI approximation. For the more involved local hybrid functionals and within strong external fields, accuracy is even considerably improved." @default.
- W3101293559 created "2020-11-23" @default.
- W3101293559 creator A5011435628 @default.
- W3101293559 date "2020-11-14" @default.
- W3101293559 modified "2023-10-05" @default.
- W3101293559 title "An improved seminumerical Coulomb and exchange algorithm for properties and excited states in modern density functional theory" @default.
- W3101293559 cites W179471644 @default.
- W3101293559 cites W1963683620 @default.
- W3101293559 cites W1973193470 @default.
- W3101293559 cites W1979635842 @default.
- W3101293559 cites W1981368803 @default.
- W3101293559 cites W1981807278 @default.
- W3101293559 cites W1985475082 @default.
- W3101293559 cites W1988091937 @default.
- W3101293559 cites W1989021984 @default.
- W3101293559 cites W1995600958 @default.
- W3101293559 cites W1998613997 @default.
- W3101293559 cites W1999396897 @default.
- W3101293559 cites W1999744758 @default.
- W3101293559 cites W2003609201 @default.
- W3101293559 cites W2003985145 @default.
- W3101293559 cites W2004575088 @default.
- W3101293559 cites W2005220728 @default.
- W3101293559 cites W2006167870 @default.
- W3101293559 cites W2007886414 @default.
- W3101293559 cites W2008200902 @default.
- W3101293559 cites W2008423326 @default.
- W3101293559 cites W2009731341 @default.
- W3101293559 cites W2010651235 @default.
- W3101293559 cites W2011841937 @default.
- W3101293559 cites W2016800344 @default.
- W3101293559 cites W2024095548 @default.
- W3101293559 cites W2024293339 @default.
- W3101293559 cites W2028022118 @default.
- W3101293559 cites W2031550667 @default.
- W3101293559 cites W2034756256 @default.
- W3101293559 cites W2035177489 @default.
- W3101293559 cites W2036860653 @default.
- W3101293559 cites W2037035785 @default.
- W3101293559 cites W2037210960 @default.
- W3101293559 cites W2038305447 @default.
- W3101293559 cites W2038937196 @default.
- W3101293559 cites W2039293281 @default.
- W3101293559 cites W2044268702 @default.
- W3101293559 cites W2050397798 @default.
- W3101293559 cites W2051891162 @default.
- W3101293559 cites W2054704030 @default.
- W3101293559 cites W2055230539 @default.
- W3101293559 cites W2056330908 @default.
- W3101293559 cites W2056967289 @default.
- W3101293559 cites W2063663126 @default.
- W3101293559 cites W2064415365 @default.
- W3101293559 cites W2064798852 @default.
- W3101293559 cites W2068228867 @default.
- W3101293559 cites W2068452182 @default.
- W3101293559 cites W2070954147 @default.
- W3101293559 cites W2075175403 @default.
- W3101293559 cites W2077729746 @default.
- W3101293559 cites W2082037815 @default.
- W3101293559 cites W2088039929 @default.
- W3101293559 cites W2089610351 @default.
- W3101293559 cites W2093028884 @default.
- W3101293559 cites W2103400998 @default.
- W3101293559 cites W2112850441 @default.
- W3101293559 cites W2113358363 @default.
- W3101293559 cites W2119547517 @default.
- W3101293559 cites W2120550507 @default.
- W3101293559 cites W2125054186 @default.
- W3101293559 cites W2147303166 @default.
- W3101293559 cites W2155102300 @default.
- W3101293559 cites W2165835077 @default.
- W3101293559 cites W2286713638 @default.
- W3101293559 cites W2310957449 @default.
- W3101293559 cites W2319979098 @default.
- W3101293559 cites W2321463950 @default.
- W3101293559 cites W2346991065 @default.
- W3101293559 cites W2409716664 @default.
- W3101293559 cites W2417262726 @default.
- W3101293559 cites W2484279137 @default.
- W3101293559 cites W2560180140 @default.
- W3101293559 cites W2567342479 @default.
- W3101293559 cites W2612350323 @default.
- W3101293559 cites W2732501976 @default.
- W3101293559 cites W2746465923 @default.
- W3101293559 cites W2790697069 @default.
- W3101293559 cites W2790924993 @default.
- W3101293559 cites W2807902186 @default.
- W3101293559 cites W2910060376 @default.
- W3101293559 cites W2913269730 @default.
- W3101293559 cites W2947175888 @default.
- W3101293559 cites W2955596438 @default.
- W3101293559 cites W3005977243 @default.
- W3101293559 cites W3009985446 @default.
- W3101293559 cites W3013563785 @default.
- W3101293559 cites W3025424660 @default.
- W3101293559 cites W3026637383 @default.
- W3101293559 cites W3102127896 @default.
- W3101293559 cites W3103254526 @default.