Attosecond electron dynamics with linear combination of floating Gaussian type basis function

Kuchitsu, Takashi*; Tachikawa, Masanori*; Shiga, Motoyuki

Chemical Physics Letters, 433(1-3), p.193 - 198, 2006/12

https://doi.org/10.1016/j.cplett.2006.10.126

A new approach to electron dynamics in molecular system is developed, which combines molecular orbital (MO) scheme and Gaussian wave packet dynamics. The time-dependent electronic wavefunction is described by the linear combination of atomic orbitals (LCAO) using frozen-width floating Gaussian wave packet basis functions. The equations of motion for the time-dependent variables, such as the LCAO coefficients, the Gaussian centers, and their phase factors of the respective basis function, are determined based on time-dependent variational principle. This technique is demonstrated for the attosecond propagation of electronic wavefunction of hydrogen and helium atoms in response to electrostatic field.