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Density-Functional Theory for Time-Dependent Systems
Erich Runge,E. K. U. Gross +1 more
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In this article, a time-dependent version of density functional theory was proposed to deal with the non-perturbative quantum mechanical description of interacting many-body systems moving in a very strong timedependent external field.Abstract:
The response of an interacting many-particle system to a time-dependent external field can usually be treated within linear response theory. Due to rapid experimental progress in the field of laser physics, however, ultra-short laser pulses of very high intensity have become available in recent years. The electric field produced in such pulses can reach the strength of the electric field caused by atomic nuclei. If an atomic system is placed in the focus of such a laser pulse one observes a wealth of new phenomena [1] which cannot be explained by traditional perturbation theory. The non-perturbative quantum mechanical description of interacting particles moving in a very strong time-dependent external field therefore has become a prominent problem of theoretical physics. In principle, it requires a full solution of the time-dependent Schrodinger equation for the interacting many-body system, which is an exceedingly difficult task. In view of the success of density functional methods in the treatment of stationary many-body systems and in view of their numerical simplicity, a time-dependent version of density functional theory appears highly desirable, both within and beyond the regime of linear response.read more
Citations
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Recent experimental and theoretical developments in time-resolved X-ray spectroscopies
TL;DR: In this paper, the authors discuss recent experimental and theoretical developments in ultrafast X-ray absorption spectroscopies (XAS) and explore the new opportunities they offer, as well as the driving force for new theoretical methods permitting a detailed interpretation of the spectra in terms of the geometrical and electronic properties of the system.
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Femtosecond spectroscopy in semiconductors: a key to coherences, correlations and quantum kinetics
Vollrath M. Axt,Tilmann Kuhn +1 more
TL;DR: The application of femtosecond spectroscopy to the study of ultrafast dynamics in semiconductor materials and nanostructures is reviewed with particular emphasis on the physics that can be learned from it as discussed by the authors.
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QPROP: A Schrödinger-solver for intense laser atom interaction
Dieter Bauer,Peter Koval +1 more
TL;DR: Qprop is developed to study laser–atom interaction in the nonperturbative regime where nonlinear phenomena such as above-threshold ionization, high order harmonic generation, and dynamic stabilization are known to occur by solving the time-dependent Schrodinger equation in three spatial dimensions.
Journal ArticleDOI
Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry
TL;DR: A mixed time-dependent density-functional theory (TDDFT)/classical trajectory surface hopping (SH) study of the photochemical ring opening in oxirane finds that, while one of the lowest two excited states is photochemically relatively inert, excitation into the other excited state leads predominantly to rapid ring opening.
Journal ArticleDOI
Trajectory‐Based Nonadiabatic Dynamics with Time‐Dependent Density Functional Theory
TL;DR: An overview of the current methods to address points 1, 2, and 3 and shows how time-dependent density functional theory (TDDFT) and its linear-response extension can be used for point 2).
References
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Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
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Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
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Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
TL;DR: The authors assess various approximate forms for the correlation energy per particle of the spin-polarized homogeneous electron gas that have frequently been used in applications of the local spin density a...
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Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem
TL;DR: The v-representability problem, which is especially severe for trial first-order density matrices, has been solved and universal variational functionals in Hartree-Fock and other restricted wavefunction theories are presented.