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The Fukui function is named after Kenichi Fukui, who investigated the frontier orbitals described by the function, specifically the HOMO and LUMO. [3] Fukui functions are related in part to the frontier molecular orbital theory (also known as the Fukui theory of reactivity and selection, also developed by Kenichi Fukui) which discusses how nucleophiles attack the HOMO while at the same time ...
Fukui realized that a good approximation for reactivity could be found by looking at the frontier orbitals . This was based on three main observations of molecular orbital theory as two molecules interact: The occupied orbitals of different molecules repel each other.
He (with Parr) developed the concepts of the Fukui function, [1] hardness, and softness [2] in density functional theory. He also justified the theoretical ground of potential functional (as in Optimized-Effective-Potential methods) and fractional-number-of-electron approaches.
He has developed a non-iterative approximation to coupled-perturbed Kohn-Sham density functional theoretic equations to calculate non-linear properties. He has also made contributions in the area of reactivity descriptors; he established Hirshfeld population in the calculation of Fukui functions and developed the local hard-soft-acid-base ...
As ε tends toward E 0 in minimization calculations, there is no guarantee that the corresponding trial wavefunctions will tend to the actual wavefunction. This has been demonstrated by calculations using a modified harmonic oscillator as a model system, in which an exactly solvable system is approached using the variational method.
This method has been implemented first by Robert Buenker and Sigrid D. Peyerimhoff in the seventies under the name Multi-Reference Single and Double Configuration Interaction (MRSDCI). [ 1 ] [ 2 ] MRCI was further streamlined in 1988 by Hans-Joachim Werner and Peter Knowles, which made previous MRCI procedures more generalizable.
Kenichi Fukui (福井 謙一, Fukui Ken'ichi, October 4, 1918 – January 9, 1998) was a Japanese chemist. [1] He became the first person of East Asian ancestry to be awarded the Nobel Prize in Chemistry when he won the 1981 prize with Roald Hoffmann , for their independent investigations into the mechanisms of chemical reactions .
The Minnesota functionals are available in a large number of popular quantum chemistry computer programs, and can be used for traditional quantum chemistry and solid-state physics calculations. These functionals are based on the meta-GGA approximation , i.e. they include terms that depend on the kinetic energy density, and are all based on ...