Time-dependent density-functional theory of strong-field ionization of atoms by soft x rays

Crawford-Uranga, A.; Giovannini, Umberto De; Räsänen, E.; Oliveira, Micael J. T.; Mowbray, D. J.; Nikolopoulos, Georgios M.; Karamatskos, Evangelos; Markellos, D.; Lambropoulos, P.; Kurth, Stefan; Rubio, Ángel

doi:10.1103/physreva.90.033412

Cited by 31 publications

(23 citation statements)

References 47 publications

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“…A key benefit of RT‐TDDFT is the flexibility in the type of external perturbation applied to the electron density. By applying intense laser fields on the order of 10 16 W/cm 2 , RT‐TDDFT can be used to study high harmonic generation and multi‐photon ionization, as well as other strong field effects . Nonlocal correlation may be very important in these processes, posing a severe challenge to the V xc potential.…”

Section: Overview Of Applicationsmentioning

confidence: 99%

Electron dynamics with real‐time time‐dependent density functional theory

Provorse

Isborn

2016

Int J of Quantum Chemistry

132

116

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Real-time time-dependent functional theory (RT-TDDFT) directly propagates the electron density in the time domain by integrating the time-dependent Kohn-Sham equations. This is in contrast to the popular linear response TDDFT matrix formulation that computes transition frequencies from a ground state reference. RT-TDDFT is, therefore, a potentially powerful technique for modeling atto-to picosecond electron dynamics, including charge transfer pathways, the response to a specific applied field, and frequency dependent linear and nonlinear properties. However, qualitatively incorrect electron dynamics and time-dependent resonant frequencies can occur when perturbing the density away from the ground state due to the common adiabatic approximation. An overview of the RT-TDDFT method is provided here, including examples of some cases that lead to this qualitatively incorrect behavior.

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Section: Overview Of Applicationsmentioning

confidence: 99%

Electron dynamics with real‐time time‐dependent density functional theory

Provorse

Isborn

2016

Int J of Quantum Chemistry

132

116

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“…In this paper, we will use the time-dependent density functional theory (TDDFT) [76] to study electronic and nuclear dynamics in particle irradiation of uracil and adenine. TDDFT has proven to be a very powerful computational tool to simulate electronic excitation and ionization in molecular systems [77][78][79][80][81][82]. We have developed several di↵erent computational approaches [83][84][85] to make TDDFT calculations more e cient and accurate, and in a recent work we have described the collision of energetic ions and graphene fragments in this framework [86].…”

Section: Introductionmentioning

confidence: 99%

Time-dependent density-functional-theory investigation of the collisions of protons and α particles with uracil and adenine

et al. 2017

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Time-dependent density functional theory was employed to study the e↵ects of proton and ↵-particle radiation on uracil and adenine. This method has the advantage of treating nuclear motion and electronic motion simultaneously, allowing for the study of electronic excitation, charge transfer, ionization, and nuclear motion. Particle energies were surveyed in the range of 15-500 keV for protons and 100-2000 keV for ↵-particles in conjunction with impact points both on and o↵ carbon bonds in order to investigate the electron and nuclear dynamics of irradiated molecules and the form and quantity of transferred energy. The stopping power, energy transferred, and ionization were found and the relationship between incident particle energy and electron density of to the target molecule was characterized for proton and ↵-particle radiation incident on adenine and uracil.

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“…The reliability of the A-LDA has been discussed by many authors [6][7][8][9][10][11][12]. Recently, it has been also emphasized to use accurate exchange-correlation functional in the study of excited states [13].…”

Section: Introductionmentioning

confidence: 99%

A simple derivation of the exact quasiparticle theory and its extension to arbitrary initial excited eigenstates

Ohno

Ono

Isobe

2017

The Journal of Chemical Physics

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The quasiparticle (QP) energies, which are minus of the energies required by removing or produced by adding one electron from/to the system, corresponding to the photoemission or inverse photoemission (PE/IPE) spectra, are determined together with the QP wave functions, which are not orthonormal and even not linearly independent but somewhat similar to the normal spin orbitals in the theory of the configuration interaction, by self-consistently solving the QP equation coupled with the equation for the self-energy. The electron density, kinetic and all interaction energies can be calculated using the QP wave functions. We prove in a simple way that the PE/IPE spectroscopy and therefore this QP theory can be applied to an arbitrary initial excited eigenstate. In this proof, we show that the energy-dependence of the self-energy is not an essential difficulty, and the QP picture holds exactly if there is no relaxation mechanism in the system. The validity of the present theory for some initial excited eigenstates is tested using the one-shot GW approximation for several atoms and molecules. * ohno@ynu.ac.jp

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Time-dependent density-functional theory of strong-field ionization of atoms by soft x rays

Cited by 31 publications

References 47 publications

Electron dynamics with real‐time time‐dependent density functional theory

Electron dynamics with real‐time time‐dependent density functional theory

Time-dependent density-functional-theory investigation of the collisions of protons and α particles with uracil and adenine

A simple derivation of the exact quasiparticle theory and its extension to arbitrary initial excited eigenstates

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