# 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.

## 18 Citations

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

- Physics, ChemistryThe Journal of chemical physics
- 2016

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

- Physics, Chemistry
- 2018

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

- Physics
- 2016

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

- Mathematics
- 2017

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.

- PhysicsThe Journal of chemical physics
- 2018

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

- PhysicsJournal of Physics B: Atomic, Molecular and Optical Physics
- 2020

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

- PhysicsMolecules
- 2022

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

- Physics
- 2018

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

- PhysicsReviews of Modern Physics
- 2020

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+

- PhysicsJournal of chemical theory and computation
- 2018

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+.

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