Matches in SemOpenAlex for { <https://semopenalex.org/work/W2542706396> ?p ?o ?g. }
- W2542706396 endingPage "5833" @default.
- W2542706396 startingPage "5823" @default.
- W2542706396 abstract "The Liouville–von Neumann equation based on the four-component matrix Dirac–Kohn–Sham Hamiltonian is transformed to a quasirelativistic exact two-component (X2C) form and then used to solve the time evolution of the electronic states only. By this means, a significant acceleration by a factor of 7 or more has been achieved. The transformation of the original four-component equation of motion is formulated entirely in matrix algebra, following closely the X2C decoupling procedure of Ilias and Saue [J. Chem. Phys. 2007, 126, 064102] proposed earlier for a static (time-independent) case. In a dynamic (time-dependent) regime, however, an adiabatic approximation must in addition be introduced in order to preserve the block-diagonal form of the time-dependent Dirac–Fock operator during the time evolution. The resulting X2C Liouville–von Neumann electron dynamics (X2C-LvNED) is easy to implement as it does not require an explicit form of the picture-change transformed operators responsible for the (higher-order) relativistic corrections and/or interactions with external fields. To illustrate the accuracy and performance of the method, numerical results and computational timings for nonlinear optical properties are presented. All of the time domain X2C-LvNED results show excellent agreement with the reference four-component calculations as well as with the results obtained from frequency domain response theory." @default.
- W2542706396 created "2016-11-04" @default.
- W2542706396 creator A5020053333 @default.
- W2542706396 creator A5039933961 @default.
- W2542706396 creator A5041864696 @default.
- W2542706396 creator A5042355753 @default.
- W2542706396 creator A5049492631 @default.
- W2542706396 creator A5091751684 @default.
- W2542706396 date "2016-11-15" @default.
- W2542706396 modified "2023-10-18" @default.
- W2542706396 title "Acceleration of Relativistic Electron Dynamics by Means of X2C Transformation: Application to the Calculation of Nonlinear Optical Properties" @default.
- W2542706396 cites W1508697289 @default.
- W2542706396 cites W1895462836 @default.
- W2542706396 cites W1931029863 @default.
- W2542706396 cites W1965605169 @default.
- W2542706396 cites W1966849342 @default.
- W2542706396 cites W1966938238 @default.
- W2542706396 cites W1967960518 @default.
- W2542706396 cites W1969472345 @default.
- W2542706396 cites W1975879685 @default.
- W2542706396 cites W1976805564 @default.
- W2542706396 cites W1977146182 @default.
- W2542706396 cites W1979195253 @default.
- W2542706396 cites W1979287145 @default.
- W2542706396 cites W1979617332 @default.
- W2542706396 cites W1981937122 @default.
- W2542706396 cites W1983427409 @default.
- W2542706396 cites W1983848036 @default.
- W2542706396 cites W1984694436 @default.
- W2542706396 cites W1987166016 @default.
- W2542706396 cites W1992684511 @default.
- W2542706396 cites W1993077801 @default.
- W2542706396 cites W1997390567 @default.
- W2542706396 cites W2009049836 @default.
- W2542706396 cites W2010044966 @default.
- W2542706396 cites W2012458244 @default.
- W2542706396 cites W2016581123 @default.
- W2542706396 cites W2017857473 @default.
- W2542706396 cites W2023271753 @default.
- W2542706396 cites W2023814380 @default.
- W2542706396 cites W2024921072 @default.
- W2542706396 cites W2028268861 @default.
- W2542706396 cites W2028610229 @default.
- W2542706396 cites W2030380628 @default.
- W2542706396 cites W2033336421 @default.
- W2542706396 cites W2033979685 @default.
- W2542706396 cites W2034277791 @default.
- W2542706396 cites W2039763880 @default.
- W2542706396 cites W2041705703 @default.
- W2542706396 cites W2043950465 @default.
- W2542706396 cites W2046013326 @default.
- W2542706396 cites W2046406025 @default.
- W2542706396 cites W2046471744 @default.
- W2542706396 cites W2047031565 @default.
- W2542706396 cites W2050155889 @default.
- W2542706396 cites W2050259998 @default.
- W2542706396 cites W2050889869 @default.
- W2542706396 cites W2052312990 @default.
- W2542706396 cites W2052677190 @default.
- W2542706396 cites W2061032212 @default.
- W2542706396 cites W2066143940 @default.
- W2542706396 cites W2067234809 @default.
- W2542706396 cites W2069206975 @default.
- W2542706396 cites W2069545642 @default.
- W2542706396 cites W2071072703 @default.
- W2542706396 cites W2073465449 @default.
- W2542706396 cites W2078626575 @default.
- W2542706396 cites W2081554434 @default.
- W2542706396 cites W2086160352 @default.
- W2542706396 cites W2086806986 @default.
- W2542706396 cites W2094628206 @default.
- W2542706396 cites W2095116610 @default.
- W2542706396 cites W2095374362 @default.
- W2542706396 cites W2118525665 @default.
- W2542706396 cites W2126794278 @default.
- W2542706396 cites W2127058321 @default.
- W2542706396 cites W2127865535 @default.
- W2542706396 cites W2130217414 @default.
- W2542706396 cites W2134767453 @default.
- W2542706396 cites W2140866471 @default.
- W2542706396 cites W2143927819 @default.
- W2542706396 cites W2143981217 @default.
- W2542706396 cites W2152402880 @default.
- W2542706396 cites W2170503144 @default.
- W2542706396 cites W2255964241 @default.
- W2542706396 cites W2266459686 @default.
- W2542706396 cites W2276752820 @default.
- W2542706396 cites W2321842368 @default.
- W2542706396 cites W2330863324 @default.
- W2542706396 cites W2435312959 @default.
- W2542706396 cites W2463351894 @default.
- W2542706396 cites W2474039666 @default.
- W2542706396 cites W2481051419 @default.
- W2542706396 cites W2518781646 @default.
- W2542706396 cites W3102127896 @default.
- W2542706396 cites W3103254526 @default.
- W2542706396 cites W3105720487 @default.
- W2542706396 cites W4205870367 @default.