A Review on Ab Initio Approaches for Multielectron Dynamics

Ishikawa, Kenichi L.; Sato, Takeshi

doi:10.1109/jstqe.2015.2438827

Cited by 71 publications

(76 citation statements)

References 157 publications

(288 reference statements)

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“…14,15 In TD-MCSCF, the electronic wavefunction is given by the configuration-interaction (CI) expansion, Ψ CI (t) = I C I (t)Φ I (t), and both CI coefficients {C I (t)} and occupied spin-orbital functions {ψ p (t)} constituting the Slater determinants {Φ I (t)} are propagated in time. (Hereafter spin-orbital functions are simply referred to as orbitals.…”

Section: Introductionmentioning

confidence: 99%

“…[16][17][18][19] for TDCI methods using fixed orbitals and Ref. 15 for a broad review of ab initio wavefunction-based methods for multielectron dynamics.) Though powerful, the full CI-based MCTDHF method suffers from the factorial scaling of the computational cost with respect to the number of electrons, which restricts its applicability to the systems of moderate size.…”

Section: Introductionmentioning

confidence: 99%

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

Sato

Pathak

Orimo

et al. 2018

The Journal of Chemical Physics

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133

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Perspective: Ab initio force field methods derived from quantum mechanics The Journal of Chemical Physics 148, 090901 (2018) Time-dependent coupled-cluster method with time-varying orbital functions, called time-dependent optimized coupled-cluster (TD-OCC) method, is formulated for multielectron dynamics in an intense laser field. We have successfully derived the equations of motion for CC amplitudes and orthonormal orbital functions based on the real action functional, and implemented the method including double excitations (TD-OCCD) and double and triple excitations (TD-OCCDT) within the optimized active orbitals. The present method is size extensive and gauge invariant, a polynomial cost-scaling alternative to the time-dependent multiconfiguration self-consistent-field method. The first application of the TD-OCC method of intense-laser driven correlated electron dynamics in Ar atom is reported. Published by AIP Publishing. https://doi

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

Sato

Pathak

Orimo

et al. 2018

The Journal of Chemical Physics

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133

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“…We numerically simulate HHG from a one-dimensional (1D) multielectron model atom using a recently developed first-principles method called the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method [19][20][21]. We find, in harmonic spectra from 1D Be, a prominent peak that cannot be attributed to any resonant transition in Be and Be + .…”

mentioning

confidence: 99%

“…We simulate the electron dynamics governed by this Hamiltonian using the recently developed TD-CASSCF method [19][20][21].…”

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confidence: 99%

High-Harmonic Generation Enhanced by Dynamical Electron Correlation

2017

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We theoretically study multielectron effects in high-harmonic generation (HHG), using all-electron first-principles simulations for a one-dimensional (1D) model atom. In addition to usual plateau and cutoff (from a cation in the present case, since the neutral is immediately ionized), we find a prominent resonance peak far above the plateau and a second plateau extended beyond the first cutoff. These features originate from the dication response enhanced by orders of magnitude due to the action of the Coulomb force from the rescattering electron, and, hence, are a clear manifestation of electron correlation. Although the present simulations are done in 1D, the physical mechanism underlying the dramatic enhancement is expected to hold also for three-dimensional real systems. This will provide new possibilities to explore dynamical electron correlation in intense laser fields using HHG, which is usually considered to be of single-electron nature in most cases. Atoms and molecules interacting with intense ( 10 14 W/cm 2 ) visible-to-midinfrared laser pulses exhibit nonperturbative nonlinear response such as abovethreshold ionization (ATI), tunneling ionization, high harmonic generation (HHG) and nonsequential double ionization (NSDI) [1]. HHG, especially, forms the basis for attosecond science [2-4] as highly successful means to generate attosecond coherent light pulses in the extremeultraviolet (XUV) and soft x-ray regions [5][6][7][8] as well as to probe the electronic structure [9, 10] and dynamics [11][12][13] in atoms and molecules. In the context of the latter, it is crucial to understand how HHG spectra reflect the electronic structure. As representative examples in atomic systems, the Cooper minimum in Ar [14], autoionizing resonance in Sn + [15], and the giant resonance in Xe [16] have been reported to imprint themselves in HHG spectra. All of these can be understood basically as features of single-photon ionization, i.e., the inverse process of recombination, which is the last step in the semiclassical three-step model [17,18] of HHG.In this Letter, we predict a new mechanism leading to a drastic enhancement in HHG spectra, induced by the interaction of the recolliding electron with the electrons in the parent ion. We numerically simulate HHG from a one-dimensional (1D) multielectron model atom using a recently developed first-principles method called the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method [19][20][21]. We find, in harmonic spectra from 1D Be, a prominent peak that cannot be attributed to any resonant transition in Be and Be + . Our analyses reveal that, whereas the cation (Be + ) plays a dominant role in the formation of the main

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“…[8,[41][42][43][44][45][46][47][48][49][50][51][52] We show that switching the CEP value of the pump pulse from 0 to π controls the fragmentation yields of the different dissociation asymptotes.…”

Section: Introductionmentioning

confidence: 99%

Spatial and temporal control of populations, branching ratios, and electronic coherences in LiH by a single one-cycle infrared pulse

2017

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Dynamical computations demonstrate considerable selectivity over the fragmentation channels of the LiH molecule via the polarization and the carrier envelope phase (CEP) of a single ultrashort one cycle strong IR pulse. For aligned molecules, control of the CEP allows building non stationary coherent electronic wave packets of contrasting ionic character, either Li δ + H δ − or Li δ − H δ + . The complementary coherences are maintained all the way to dissociation. The direction of the electric field at its maximum points either towards the Li or towards the H atom, which selectively steers the nuclear dynamics to specific dissociation products.3

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A Review on Ab Initio Approaches for Multielectron Dynamics

Cited by 71 publications

References 157 publications

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

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

High-Harmonic Generation Enhanced by Dynamical Electron Correlation

Spatial and temporal control of populations, branching ratios, and electronic coherences in LiH by a single one-cycle infrared pulse

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