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

@article{Sato2016TimedependentCS, title={Time-dependent complete-active-space self-consistent-field method for atoms: Application to high-order harmonic generation}, author={Takeshi Sato and Kenichi L. Ishikawa and Iva Březinov{\'a} and Fabian Lackner and Stefan Nagele and Joachim Burgdorfer}, journal={Physical Review A}, year={2016}, volume={94}, pages={023405} }

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 polarized laser pulse. The present implementation treats the problem in its full dimensionality and introduces a gauge-invariant frozen-core approximation, an efficient evaluation of the Coulomb mean field scaling linearly with the number of basis functions, and a split-operator method specifically…

## 52 Citations

### 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…

### A fully general time-dependent multiconfiguration self-consistent-field method for the electron-nuclear dynamics.

- PhysicsPhysical chemistry chemical physics : PCCP
- 2017

The present method provides a flexible framework for the first-principles theoretical study of correlated multielectron and multinucleus quantum dynamics in general molecules induced by intense laser fields and attosecond light pulses.

### Time-dependent optimized coupled-cluster method for multielectron dynamics. III. A second-order many-body perturbation approximation.

- PhysicsThe Journal of chemical physics
- 2020

It is reported successful implementation of the time-dependent second-order many-body perturbation theory using optimized orthonormal orbital functions to reach out to relatively larger chemical systems for the study of intense-laser-driven multielectron dynamics.

### Implementation of a gauge-invariant time-dependent configuration-interaction-singles method for three-dimensional atoms

- PhysicsPhysical Review A
- 2019

We present a numerical implementation of the gauge-invariant time-dependent configuration-interaction-singles (TDCIS) method [Appl. Sci 8, 433 (2018)] for three-dimensional atoms. In our…

### High-harmonic spectra from time-dependent two-particle reduced-density-matrix theory

- Physics
- 2017

The accurate description of the non-linear response of many-electron systems to strong-laser fields remains a major challenge. Methods that bypass the unfavorable exponential scaling with particle…

### Implementation of the infinite-range exterior complex scaling to the time-dependent complete-active-space self-consistent-field method

- Physics
- 2018

We present a numerical implementation of the infinite-range exterior complex scaling [Scrinzi, Phys. Rev. A 81, 053845 (2010)] as an efficient absorbing boundary to the time-dependent…

### Study of laser-driven multielectron dynamics of Ne atom using time-dependent optimised second-order many-body perturbation theory

- Physics
- 2020

We calculate the high-harmonic generation (HHG) spectra, strong-field ionisation, and time-dependent dipole-moment of Ne using explicitly time-dependent optimised second-order many-body perturbation…

### Time-dependent optimized coupled-cluster method with doubles and perturbative triples for first principles simulation of multielectron dynamics

- PhysicsFrontiers in Chemistry
- 2022

We report the formulation of a new, cost-effective approximation method in the time-dependent optimized coupled-cluster (TD-OCC) framework [T. Sato et al., J. Chem. Phys. 148, 051101 (2018)] for…

### Electron Dynamics and Correlations During High-Order Harmonic Generation in Be

- PhysicsFrontiers in Chemistry
- 2022

We investigate theoretically the high-order harmonic generation in beryllium atom irradiated by a short 1850 nm linearly polarized laser pulse in the intermediate strong-field ionization regime with…

### Gauge-invariant formulation of time-dependent configuration interaction singles method

- Physics
- 2018

We propose a gauge-invariant formulation of the channel orbital-based time-dependent configuration interaction singles (TDCIS) method [Phys. Rev. A 74, 043420 (2006)], one of the powerful ab initio…

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