Two-photon ionization of helium studied with the multiconfigurational time-dependent Hartree-Fock method

Hochstuhl, David; Bonitz, Michael
February 2011
Journal of Chemical Physics;2/28/2011, Vol. 134 Issue 8, p084106
Academic Journal
The multiconfigurational time-dependent Hartree-Fock method (MCTDHF) is applied for simulations of the two-photon ionization of helium. We present results for the single and double ionizations from the ground state for photon energies in the nonsequential regime and compare them to direct solutions of the Schrödinger equation using the time-dependent (full) configuration interaction (TDCI) method. We find that the single ionization is accurately reproduced by MCTDHF, whereas the double ionization results correctly capture the main trends of TDCI.


Related Articles

  • Radial behavior of the average local ionization energies of atoms. Politzer, Peter; Murray, Jane S.; Grice, M. Edward; Brinck, Tore; Ranganathan, Shoba // Journal of Chemical Physics;11/1/1991, Vol. 95 Issue 9, p6699 

    The radial behavior of the average local ionization energy I(r) has been investigated for the atoms He–Kr, using ab initio Hartree–Fock atomic wave functions. I(r) is found to decrease in a stepwise manner with the inflection points serving effectively to define boundaries between...

  • DFT study of the geometrical and electronic structure of substituted cumulenes in netral and cationic forms. Podkopaeva, O. Yu.; Chizhov, Yu. V. // Journal of Structural Chemistry;May2006, Vol. 47 Issue 3, p420 

    The geometrical and basic energy parameters of monosubstituted cumulenes and their singly and doubly charged cations were calculated by the Hartree-Fock and density functional (DFT) methods at a B3LYP level of theory using the 6-31G( d) basis set. The substituent was fluorine, cyan, amino group,...

  • Low-order tensor approximations for electronic wave functions: Hartree-Fock method with guaranteed precision. Bischoff, Florian A.; Valeev, Edward F. // Journal of Chemical Physics;3/14/2011, Vol. 134 Issue 10, p104104 

    Here we report a formulation of the Hartree-Fock method in an adaptive multiresolution basis set of spectral element type. A key feature of our approach is the use of low-order tensor approximations for operators and wave functions to reduce the steep rise of storage and computational costs with...

  • Photoelectron Angular Distribution and Phase in Two-Photon Single Ionization of H and He by a Femtosecond and Attosecond Extreme-Ultraviolet Pulse. Ishikawa, Kenichi L.; Ueda, Kiyoshi // Applied Sciences (2076-3417);Mar2013, Vol. 3 Issue 1, p189 

    We theoretically study the photoelectron angular distribution (PAD) from the two-photon single ionization of H and He by femtosecond and attosecond extreme-ultraviolet pulses, based on the time-dependent perturbation theory and simulations with the full time-dependent Schrodinger equation. The...

  • Finite-element multiconfiguration Hartree–Fock calculations on the excitation energies and the ionization potential of oxygen. Sundholm, Dage; Olsen, Jeppe; Alexander, S. A. // Journal of Chemical Physics;4/1/1992, Vol. 96 Issue 7, p5229 

    The 3P, 1D, and 1S states of oxygen and the 4S ground state of the oxygen cation have been studied using large numerical multiconfiguration Hartree–Fock calculations with systematically increased active spaces. The nonrelativistic valence limits for the excitation energies are 1.968 and...

  • Development of efficient time-evolution method based on three-term recurrence relation. Tomoko Akama; Osamu Kobayashi; Shinkoh Nanbu // Journal of Chemical Physics;2015, Vol. 142 Issue 20, p1 

    The advantage of the real-time (RT) propagation method is a direct solution of the time-dependent Schrödinger equation which describes frequency properties as well as all dynamics of a molecular system composed of electrons and nuclei in quantum physics and chemistry. Its applications have...

  • Quantum-Chemical Study of Anisole Molecule. Bzhezovskii, V. M.; Kapustin, E. G. // Russian Journal of General Chemistry;Mar2003, Vol. 73 Issue 3, p401 

    The potential functions of internal rotation around the C_{sp^2}-O bond in the C6H5OCH3 molecule were obtained by HF/6-31G(d), MP2(f)/6-31G(d), and B3LYP/6-31(d) calculations. Hartree-Fock calculations reveal a fourfold barrier to internal rotation around the C_{sp^2}-O...

  • Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals. Sears, John S.; Koerzdoerfer, Thomas; Zhang, Cai-Rong; Brédas, Jean-Luc // Journal of Chemical Physics;10/21/2011, Vol. 135 Issue 15, p151103 

    Long-range corrected hybrids represent an increasingly popular class of functionals for density functional theory (DFT) that have proven to be very successful for a wide range of chemical applications. In this Communication, we examine the performance of these functionals for time-dependent...

  • Nuclei-selected NMR shielding calculations: A sublinear-scaling quantum-chemical method. Beer, Matthias; Kussmann, Jörg; Ochsenfeld, Christian // Journal of Chemical Physics;2/21/2011, Vol. 134 Issue 7, p074102 

    An ab initio method for the direct calculation of NMR shieldings for selected nuclei at the Hartree-Fock and density-functional theory level is presented. Our method shows a computational effort scaling only sublinearly with molecular size, as it is motivated by the physical consideration that...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics