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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Absolute Rate of Charge Separation and Recombination in a Molecular Model of the P3HT/PCBM Interface
Tao Liu,Alessandro Troisi +1 more
TL;DR: In this paper, a simplified model system is used to compute the rates of interfacial charge separation and recombination in the P3HT/PCBM blend (poly(3hexylthiophene) and [6,6]-phenyl-C61-butyric acid methyl ester) used in bulk heterojunction solar cells.
Journal ArticleDOI
Thioindigo dyes: highly accurate visible spectra with TD-DFT.
TL;DR: The structure and visible spectra of a large panel of thioindigo dyes and derivatives have been evaluated using a TD-PBE0/6-311+G(2d,p)//PBE1/ 6-311G(d, p) approach explicitly taking bulk solvent effects into account by means of the polarizable continuum model, and agreement between theoretical and experimental results is far above expectations.
Journal ArticleDOI
Time dependent density functional theory of core electrons excitations
TL;DR: In this article, the Time Dependent Density Functional Theory (TD-DFT) method implemented in the ADF program has been extended to treat core electrons excitations, where the complete one-electron excited configurations space is reduced to the subspace where only the core electrons are excited.
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New concepts and modeling strategies to design and evaluate photo-electro-catalysts based on transition metal oxides.
Peilin Liao,Emily A. Carter +1 more
TL;DR: This review discusses how theory can be applied to investigate various aspects of a photocatalytic cycle: light absorption, electron/hole transport, band edge alignments of semiconductors, and surface chemistry.
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Time-Dependent Density Functional Theory Calculations of Photoabsorption Spectra in the Vacuum Ultraviolet Region
TL;DR: The results of time-dependent density functional theory (TD-DFT) calculations of the transition energies and oscillator strengths of the excited states of formaldehyde, benzene, ethylene, and methane are reported in this paper.
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...
Journal ArticleDOI
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.