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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PARSEC – the pseudopotential algorithm for real‐space electronic structure calculations: recent advances and novel applications to nano‐structures
Leeor Kronik,Adi Makmal,Murilo L. Tiago,Murilo L. Tiago,Manuel Alemany,Manish Jain,Xiangyang Huang,Yousef Saad,James R. Chelikowsky,James R. Chelikowsky +9 more
TL;DR: The formalism, as well as numerical and implementation issues behind PARSEC – the pseudopotential algorithm for real‐space electronic structure calculations – are described and illustrated.
Journal ArticleDOI
A quantum-chemical perspective into low optical-gap polymers for highly-efficient organic solar cells
TL;DR: In this article, an overview of the application of quantum-chemical techniques to study the intrinsic material properties and molecular-and nano-scale processes involved in device operation is presented, which leads to a better understanding of the inherent differences among the materials, and highlight the usefulness of quantum chemistry as an instrument for material design.
Journal ArticleDOI
Femtosecond x-ray spectroscopy of an electrocyclic ring-opening reaction
Andrew R. Attar,Andrew R. Attar,Aditi Bhattacherjee,Aditi Bhattacherjee,Chaitanya Das Pemmaraju,Chaitanya Das Pemmaraju,Kirsten Schnorr,Kirsten Schnorr,Kristina D. Closser,David Prendergast,Stephen R. Leone,Stephen R. Leone +11 more
TL;DR: Femtosecond x-ray absorption spectra and accompanying simulation studies that track shifts in carbon electronic states during one such reaction: the photochemical ring opening of cyclohexadiene to hexatriene are reported, providing direct affirmation of the W-H framework.
Journal ArticleDOI
Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks
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Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores
Kenneth Lopata,Niranjan Govind +1 more
TL;DR: An efficient and massively parallel real-time real-space time-dependent density functional theory (RT-TDDFT) implementation in NWChem is presented and nonlinear excitation of green fluorescent protein is studied, which shows a blue-shift in the spectrum with increasing perturbation, as well as a saturation in absorption.
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.