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Journal ArticleDOI

Density-Functional Theory for Time-Dependent Systems

Erich Runge, +1 more
- 19 Mar 1984 - 
- Vol. 52, Iss: 12, pp 997-1000
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TLDR
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.

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Citations
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Journal ArticleDOI

Improving the Accuracy of Excited-State Simulations of BODIPY and Aza-BODIPY Dyes with a Joint SOS-CIS(D) and TD-DFT Approach.

TL;DR: The present computational protocol allows accurate data to be obtained for the most relevant properties, that is, 0-0 energies and optical band shapes for BODIPy and aza-BODIPY dyes.
Journal ArticleDOI

Spin-Vibronic Quantum Dynamics for Ultrafast Excited-State Processes

TL;DR: A model Hamiltonian for solving an 11 electronic excited states multimode problem including vibronic and SO coupling within the linear vibronic coupling (LVC) approximation and the assumption of harmonic potentials is developed and correlation between the Re-X stretching mode and the rate of ISC is observed.
Journal ArticleDOI

Progress in Electronic Structure Calculations on Spin-Crossover Complexes

TL;DR: In this article, the results obtained by these methods serve as references for other electronic structure calculations that may also be applied to larger systems and allow intermolecular effects to be investigated that are important for understanding the cooperativity of spin transitions.
Journal ArticleDOI

Time-dependent density functional theory based upon the fragment molecular orbital method.

TL;DR: The accuracy of FMO2-TDDFT was demonstrated, and several low-lying singlet and triplet excited states of solvated phenol and polyalanine using the authors' method and the standard TDDFT for the full system were computed.
Journal ArticleDOI

Deep Red Phosphorescence of Cyclometalated Iridium Complexes by o-Carborane Substitution

TL;DR: Electrochemical and theoretical studies suggest that the carborane substitution leads to the lowering of both the HOMO and LUMO levels, but has higher impact on the LumO stabilization than the H OMO, resulting in the reduction of the triplet excited state energy.
References
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Journal ArticleDOI

Self-Consistent Equations Including Exchange and Correlation Effects

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.
Journal ArticleDOI

Inhomogeneous Electron Gas

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.
Journal ArticleDOI

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.
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