Journal ArticleDOI
Density-Functional Theory for Time-Dependent Systems
Erich Runge,E. K. U. Gross +1 more
Reads0
Chats0
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.read more
Citations
More filters
Journal ArticleDOI
Optimizing organic photovoltaics using tailored heterojunctions: A photoinduced absorption study of oligothiophenes with low band gaps
Rico Schueppel,Karin Schmidt,Christian Uhrich,Kerstin Schulze,David Wynands,Jean-Luc Brédas,Eduard Brier,Egon Reinold,Hang Beom Bu,Peter Baeuerle,Bert Maennig,Martin Pfeiffer,Karl Leo +12 more
TL;DR: In this paper, the authors present an electronic version of the complete one and can be found online at: http://link.aps.org/doi/10.1103/PhysRevB.77.085311
Journal ArticleDOI
Approach to steady-state transport in nanoscale conductors.
TL;DR: It is shown, using a tight-binding model and time-dependent density-functional theory, that a quasi-steady-state current can be established dynamically in a finite nanoscale junction without any inelastic effects.
Journal ArticleDOI
A perspective on nonresonant and resonant electronic response theory for time-dependent molecular properties.
TL;DR: The formation of physically sound response functions in resonance regions of the spectrum is discussed in light of the causality condition and the Kramers-Kronig relations, and it is achieved in wave function theory by means of the introduction of relaxation parameters in a manner that mimics what one sees in density matrix theory.
Journal ArticleDOI
Electronic structure and excitations in oligoacenes from ab initio calculations
TL;DR: It was found that standard exchange-correlation functionals underestimate ionization potentials in oligoacenes and time-dependent DFT in conjunction with standard xc-energy functionals substantially underestimates the lowest singlet-singlet electronic transition.
Journal ArticleDOI
Power functional theory for Brownian dynamics.
TL;DR: In this paper, a generalization of DFT to the non-equilibrium dynamics of classical many-body systems subject to Brownian dynamics is presented, which is based upon a dynamical functional consisting of reversible free energy changes and irreversible power dissipation.
References
More filters
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.
Journal ArticleDOI
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.
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.