Journal ArticleDOI
Density-Functional Theory for Time-Dependent Systems
Erich Runge,E. K. U. Gross +1 more
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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.read more
Citations
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Journal ArticleDOI
Rational Control of Charge Transfer Excitons Toward High-Contrast Reversible Mechanoresponsive Luminescent Switching.
Zongrui Wang,Fei Yu,Wangqiao Chen,Jianfeng Wang,Jinyu Liu,Chang-Jiang Yao,Jianfeng Zhao,Huanli Dong,Wenping Hu,Wenping Hu,Qichun Zhang,Qichun Zhang +11 more
TL;DR: A novel and practicable strategy to rationally obtain the reversible mechanochromic luminescent (MCL) material with high-contrast ratio (green versus red) has been established and the underlying mechanism is thoroughly revealed.
Journal ArticleDOI
Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT.
TL;DR: A database containing 17 multiplicity-changing valence and Rydberg excitation energies of p-block elements is used to test the performance of density functional theory (DFT) with approximate density functionals for calculating relative energies of spin states, and the ΔSCF method is tested, which gives much better performance than can be obtained with time-dependent DFT.
Journal Article
Combining DFT and Many-body Methods to Understand Correlated Materials
TL;DR: The core of this project is the so-called 'realistic modeling' or the construction of the many-body model Hamiltonian entirely from first principles, which should be able to go beyond the conventional local-density approximation (LDA), and incorporate the physics of Coulomb correlations.
Journal ArticleDOI
Importance of electronic self-consistency in the TDDFT based treatment of nonadiabatic molecular dynamics
TL;DR: A mixed quantum-classical approach to simulate the coupled dynamics of electrons and nuclei in nanoscale molecular systems is presented in this article, which relies on a second order expansion of the Lagrangian in time-dependent density functional theory (TDDFT) around a suitable reference density.
Journal ArticleDOI
Hartree–Fock exchange in time dependent density functional theory: application to charge transfer excitations in solvated molecular systems
TL;DR: In this paper, the performance of time dependent density functional theory methods for the computation of electronic absorption spectra of molecular solutions was investigated using aqueous acetone as model system.
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.
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.