Journal ArticleDOI
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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Phonon Driven Floquet Matter
Hannes Hübener,Hannes Hübener,Umberto De Giovannini,Umberto De Giovannini,Angel Rubio,Angel Rubio +5 more
TL;DR: This work establishes that the recently demonstrated concept of light-induced nonequilibrium Floquet phases can also be applied when using coherent phonon modes for the dynamical control of material properties.
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DFT/TDDFT Studies on the Electronic Structures and Spectral Properties of Rhenium(I) Pyridinybenzoimidazole Complexes
TL;DR: Ionization potentials and electron affinities calculations show that the comparable EA and smaller IP values and the relatively balanceable charges transfer ability of 2 with respect to 1 and 3 result in the higher efficiency of OLEDs.
Journal ArticleDOI
Electronic structure of conducting organic polymers: insights from time-dependent density functional theory
TL;DR: In the 1990s, time-dependent density functional theory (TDDFT) became available for routine calculations and was used to calculate the electronic states of long oligomers as mentioned in this paper.
Journal ArticleDOI
Excitonic effects in a time-dependent density functional theory
TL;DR: In this paper, an adiabatic time-dependent density functional theory was used to investigate the electronic structure of one-dimensional organic semiconductors, conjugated polymers, and various commonly used functionals were applied to calculate the lowest singlet and triplet state energies and oscillator strengths of the poly(phenylenevinylene) and ladder-type (poly)(para-phenylene) oligomers.
Journal ArticleDOI
Stochastic time-dependent current-density-functional theory.
TL;DR: In this article, a time-dependent current density functional theory for many-particle systems in interaction with arbitrary external baths is developed, which greatly expands the applicability of timedependent density-functional theory to open quantum systems and allows for first-principles calculations of manyparticle time evolution beyond Hamiltonian dynamics.
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.