TY - JOUR
T1 - A systematic construction of Gaussian basis sets for the description of laser field ionization and high-harmonic generation
AU - Woźniak, Aleksander P.
AU - Lesiuk, Michał
AU - Przybytek, Michał
AU - Efimov, Dmitry K.
AU - Prauzner-Bechcicki, Jakub S.
AU - Mandrysz, Michał
AU - Ciappina, Marcelo
AU - Pisanty, Emilio
AU - Zakrzewski, Jakub
AU - Lewenstein, Maciej
AU - Moszyński, Robert
PY - 2021/3/7
Y1 - 2021/3/7
N2 - A precise understanding of mechanisms governing the dynamics of electrons in atoms and molecules subjected to intense laser fields has a key importance for the description of attosecond processes such as the high-harmonic generation and ionization. From the theoretical point of view, this is still a challenging task, as new approaches to solve the time-dependent Schrödinger equation with both good accuracy and efficiency are still emerging. Until recently, the purely numerical methods of real-time propagation of the wavefunction using finite grids have been frequently and successfully used to capture the electron dynamics in small one- or two-electron systems. However, as the main focus of attoscience shifts toward many-electron systems, such techniques are no longer effective and need to be replaced by more approximate but computationally efficient ones. In this paper, we explore the increasingly popular method of expanding the wavefunction of the examined system into a linear combination of atomic orbitals and present a novel systematic scheme for constructing an optimal Gaussian basis set suitable for the description of excited and continuum atomic or molecular states. We analyze the performance of the proposed basis sets by carrying out a series of time-dependent configuration interaction calculations for the hydrogen atom in fields of intensity varying from 5 × 1013 W/cm2 to 5 × 1014 W/cm2. We also compare the results with the data obtained using Gaussian basis sets proposed previously by other authors.
AB - A precise understanding of mechanisms governing the dynamics of electrons in atoms and molecules subjected to intense laser fields has a key importance for the description of attosecond processes such as the high-harmonic generation and ionization. From the theoretical point of view, this is still a challenging task, as new approaches to solve the time-dependent Schrödinger equation with both good accuracy and efficiency are still emerging. Until recently, the purely numerical methods of real-time propagation of the wavefunction using finite grids have been frequently and successfully used to capture the electron dynamics in small one- or two-electron systems. However, as the main focus of attoscience shifts toward many-electron systems, such techniques are no longer effective and need to be replaced by more approximate but computationally efficient ones. In this paper, we explore the increasingly popular method of expanding the wavefunction of the examined system into a linear combination of atomic orbitals and present a novel systematic scheme for constructing an optimal Gaussian basis set suitable for the description of excited and continuum atomic or molecular states. We analyze the performance of the proposed basis sets by carrying out a series of time-dependent configuration interaction calculations for the hydrogen atom in fields of intensity varying from 5 × 1013 W/cm2 to 5 × 1014 W/cm2. We also compare the results with the data obtained using Gaussian basis sets proposed previously by other authors.
UR - http://www.scopus.com/inward/record.url?scp=85102720971&partnerID=8YFLogxK
U2 - 10.1063/5.0040879
DO - 10.1063/5.0040879
M3 - 文章
C2 - 33685145
AN - SCOPUS:85102720971
SN - 0021-9606
VL - 154
SP - 94111
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 9
ER -