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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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: The M06-2X meta-exchange correlation function is proposed in this paper, which is parametrized including both transition metals and nonmetals, and is a high-non-locality functional with double the amount of nonlocal exchange.
Journal ArticleDOI
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi,Stefano Baroni,Stefano Baroni,Nicola Bonini,Matteo Calandra,Roberto Car,Carlo Cavazzoni,Davide Ceresoli,Guido L. Chiarotti,Matteo Cococcioni,Ismaila Dabo,Andrea Dal Corso,Andrea Dal Corso,Stefano de Gironcoli,Stefano de Gironcoli,Stefano Fabris,Stefano Fabris,Guido Fratesi,Ralph Gebauer,Ralph Gebauer,Uwe Gerstmann,Christos Gougoussis,Anton Kokalj,Michele Lazzeri,Layla Martin-Samos,Nicola Marzari,Francesco Mauri,Riccardo Mazzarello,Stefano Paolini,Alfredo Pasquarello,Lorenzo Paulatto,Lorenzo Paulatto,Carlo Sbraccia,Sandro Scandolo,Sandro Scandolo,Gabriele Sclauzero,Gabriele Sclauzero,Ari P. Seitsonen,Alexander Smogunov,Paolo Umari,Renata M. Wentzcovitch +40 more
TL;DR: QUANTUM ESPRESSO as discussed by the authors is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave).
Journal ArticleDOI
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
Anubhav Jain,Shyue Ping Ong,Geoffroy Hautier,Wei-Wei Chen,William D. Richards,Stephen Dacek,Shreyas Cholia,Dan Gunter,David Skinner,Gerbrand Ceder,Kristin A. Persson +10 more
TL;DR: The Materials Project (www.materialsproject.org) is a core program of the Materials Genome Initiative that uses high-throughput computing to uncover the properties of all known inorganic materials as discussed by the authors.
Journal ArticleDOI
Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory
TL;DR: In this paper, the three-parameter Lee-Yang-Parr (B3LYP) functional was used to compute low-lying electronic excitations of N2, ethylene, formaldehyde, pyridine and porphin.
Journal ArticleDOI
Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold
TL;DR: In this paper, the performance of time-dependent density-functional response theory (TD-DFRT) for the calculation of high-lying bound electronic excitation energies of molecules is evaluated.
References
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Journal ArticleDOI
Hohenberg-kohn theorem for time-dependent ensembles
Tie-Cheng Li,Pei-Qing Tong +1 more
TL;DR: It is proven that the Runge-Gross version of the Hohenberg-Kohn theorem is valid for arbitrary time-dependent ensembles.
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Kohn-Sham equation for time-dependent ensembles.
Tie-Cheng Li,Yanmin Li +1 more
TL;DR: The Kohn-Sham equation and its duplicated formalism for the Liouville equation for arbitrary time-dependent ensembles are derived.
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A Density-Functional Calculation of Dynamic Dipole Polarizabilities of Noble Gas Atoms
Swapan K. Ghosh,B. M. Deb +1 more
TL;DR: Using a very simple trial function and unperturbed electron densities calculated by a new procedure, the frequency-dependent dipole polarizability α (ω) of Ne, Ar, Kr and Xe has been calculated in the range 0 ≤ ω ≤ 045 au, by a Karplus-Kolker-type variation-perturbation method.
Journal ArticleDOI
Charge exchange in Li2+(1s) + H(ls) collisions. a molecular approach including two-electron translation factors
TL;DR: In this article, the authors calculate the cross section for the charge exchange process in Li 2+ (1s)+H(1s) collisions, using an eight term molecular expansion that includes a two-electron common translation factor.
Journal ArticleDOI
A simple density-functional calculation of frequency-dependent multipole polarizabilities of noble gas atoms
Swapan K. Ghosh,B. M. Deb +1 more
TL;DR: In this article, frequency-dependent 2L-pole polarizabilities of He, Ne, Ar, Kr and Xe in their ground states have been calculated by numerically solving for each frequency only two, instead of 2N (N = number of electrons), perturbative equations.