Implementation of the multiconfiguration time-dependent Hatree-Fock method for general molecules on a multiresolution Cartesian grid

@article{Sawada2016ImplementationOT,
  title={Implementation of the multiconfiguration time-dependent Hatree-Fock method for general molecules on a multiresolution Cartesian grid},
  author={Ryohto Sawada and Takeshi Sato and Kenichi L. Ishikawa},
  journal={Physical Review A},
  year={2016},
  volume={93},
  pages={023434}
}
We report a three-dimensional numerical implementation of multiconfiguration time-dependent Hartree-Fock (MCTDHF) based on a multi-resolution Cartesian grid, with no need to assume any symmetry of molecular structure. We successfully compute high-harmonic generation (HHG) of H2 and H2O. The present implementation will open a way to the first-principle theoretical study of intense-field and attosecond-pulse induced ultrafast phenomena in general molecules. 

Figures and Tables from this paper

Decomposition of the configuration-interaction coefficients in the multiconfiguration time-dependent Hartree-Fock method.

The time-dependent electronic dynamics induced by a few-cycle, long-wavelength laser pulse is found to be well described at a lower computational cost compared to the standard multiconfiguration time- dependent Hartree-Fock treatment.

A single-electron picture based on the multiconfiguration time-dependent Hartree–Fock method: application to the anisotropic ionization and subsequent high-harmonic generation of the CO molecule

The mechanisms of anisotropic near-IR tunnel ionization and high-order harmonic generation (HHG) in a CO molecule are theoretically investigated by using the multiconfiguration time-dependent

Time-dependent complete-active-space self-consistent-field method for atoms: Application to high-order harmonic generation

We present a numerical implementation of the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method [Phys. Rev. A 88, 023402 (2013)] for atoms driven by a strong linearly

Multiconfiguration Methods for Time-Dependent Many-Electron Dynamics

A concise overview of time-dependent multiconfiguration methods for the approximate solution of the time-dependent Schrodinger equation for many-electron systems in intense laser fields is presented.

Communication: Time-dependent optimized coupled-cluster method for multielectron dynamics.

The present method is size extensive and gauge invariant, a polynomial cost-scaling alternative to the time-dependent multiconfiguration self-consistent-field method.

Excited-state populations in the multiconfiguration time-dependent Hartree–Fock method

We study time-dependent populations in the excited states of many-electron atoms and molecules with the multiconfiguration time-dependent Hartree–Fock method and reveal the non-stationary behavior of

Continuum Electronic States: The Tiresia Code

A multicenter (LCAO) B-spline basis is described in detail, and its capabilities concerning affording convergent solutions for electronic continuum states and wavepacket propagation are presented. It

Time-Dependent Complete-Active-Space Self-Consistent-Field Method for Ultrafast Intense Laser Science

We present the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method to simulate multielectron dynamics in ultrafast intense laser fields from the first principles. While

Colloquium : Multiconfigurational time-dependent Hartree approaches for indistinguishable particles

In this Colloquium, the wavefunction-based Multiconfigurational Time-Dependent Hartree approaches to the dynamics of indistinguishable particles (MCTDH-F for Fermions and MCTDH-B for Bosons) are

Optimal Basis Set for Electron Dynamics in Strong Laser Fields: The case of Molecular Ion H2+

The capability of the basis to reproduce the two-center interference and the hyper-Raman phenomena is investigated and the performance of the three bases for high-harmonic generation and above-threshold ionization for H2+.

References

SHOWING 1-10 OF 63 REFERENCES

Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics

We present the time-dependent restricted-active-space self-consistent field (TD-RASSCF) theory as a new framework for the time-dependent many-electron problem. The theory generalizes the

Two methods for restricted configuration spaces within the multiconfiguration time-dependent Hartree-Fock method

The MCTDHF method has shown promise in calculating electronic dynamics in molecules driven by strong and high energy lasers. It must incorporate restricted configuration spaces (meaning that a

Implementation of the time-dependent configuration-interaction singles method for atomic strong-field processes

We present an implementation of the time-dependent configuration-interaction singles (TDCIS) method for treating atomic strong-field processes. In order to absorb the photoelectron wave packet when

Grid-based methods for diatomic quantum scattering problems II: Time-dependent treatment of single- and two-photon ionization of H2+

The time-dependent Schr\ odinger equation for H2+ in a time-varying electromagnetic field is solved in the fixed-nuclei approximation using a previously developed finite-element/ discrete variable

Time-dependent generalized-active-space configuration-interaction approach to photoionization dynamics of atoms and molecules

We present a wave-function based method to solve the time-dependent many-electron Schr\"odinger equation (TDSE) with special emphasis on strong-field ionization phenomena. The theory builds on the

Time-dependent multiconfiguration self-consistent-field method based on the occupation-restricted multiple-active-space model for multielectron dynamics in intense laser fields

The time-dependent multiconfiguration self-consistent-field method based on the occupation-restricted multiple active space model is proposed (TD-ORMAS) for multielectron dynamics in intense laser

Low-order tensor approximations for electronic wave functions: Hartree-Fock method with guaranteed precision.

A formulation of the Hartree-Fock method in an adaptive multiresolution basis set of spectral element type using low-order tensor approximations for operators and wave functions to reduce the steep rise of storage and computational costs with the number of degrees of freedom with finite element computations.
...