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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Atomistic simulations of complex materials: ground-state and excited-state properties
Thomas Frauenheim,Gotthard Seifert,Marcus Elstner,Thomas A. Niehaus,Christof Köhler,Marc Amkreutz,Michael Sternberg,Zoltán Hajnal,Aldo Di Carlo,Sándor Suhai +9 more
TL;DR: In this article, the authors present the status of development of the density-functional-based tightbinding (DFTB) method and discuss applications to ground-state and excited-state properties.
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Excitation gaps of finite-sized systems from Optimally-Tuned Range-Separated Hybrid Functionals
Journal ArticleDOI
Thioflavin T as an Efficient Inducer and Selective Fluorescent Sensor for the Human Telomeric G-Quadruplex DNA
Jyotirmayee Mohanty,Nilotpal Barooah,V. Dhamodharan,S. Harikrishna,Pushpangadan Indira Pradeepkumar,Achikanath C. Bhasikuttan +5 more
TL;DR: The application of a water-soluble fluorogenic dye, Thioflavin T (ThT), in a dual role of exclusively inducing quadruplex folding in the 22AG human telomeric DNA, both in the presence and absence of Tris buffer/salt, is demonstrated.
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Enhanced two-photon absorption of organic chromophores: theoretical and experimental assessments ∗∗
Francesca Terenziani,Claudine Katan,Ekaterina Badaeva,Sergei Tretiak,Mireille Blanchard-Desce +4 more
TL;DR: In this paper, a review of experimental and theoretical methodologies allowing detailed investigation and analysis of two-photon absorption properties of organic chromophores is presented, focusing on symmetric and asymmetric donor/acceptor substitution and branching.
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Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction
TL;DR: Time-dependent density functional theory (TD-DFT) and DFT-based multireference configuration interaction (DFT/MRCI) calculations are reported for a recently proposed benchmark set of 28 medium-sized organic molecules.
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.