Journal ArticleDOI
Time-dependent density-functional theory for molecules and molecular solids
Reads0
Chats0
TLDR
Time-dependent density-functional theory (TDDFT) has become a well-established part of the modern theoretical chemist's toolbox for treating electronic excited states as mentioned in this paper. Yet, though applications of TDDFT abound in quantum chemistry, review articles specifically focusing on TDDFTs for chemical applications are relatively rare.Abstract:
Time-dependent density-functional theory (TDDFT) has become a well-established part of the modern theoretical chemist's toolbox for treating electronic excited states. Yet, though applications of TDDFT abound in quantum chemistry, review articles specifically focusing on TDDFT for chemical applications are relatively rare. This article helps to fill the void by first giving a historical review of TDDFT, with emphasis on molecular excitations and aspects of TDDFT which are important for quantum chemical applications, followed by a discussion of some modern evolutions with emphasis on the articles in this volume, and ending with a few thoughts about the future of TDDFT.read more
Citations
More filters
Journal ArticleDOI
The calculations of excited-state properties with Time-Dependent Density Functional Theory
TL;DR: This tutorial review shows how Time-Dependent Density Functional Theory has become a popular tool for computing the signatures of electronically excited states, and more specifically, the properties directly related to the optical spectra of molecules.
Journal ArticleDOI
Quantum Chemistry in the Age of Quantum Computing.
Yudong Cao,Jonathan Romero,Jonathan P. Olson,Matthias Degroote,Matthias Degroote,Peter D. Johnson,Mária Kieferová,Mária Kieferová,Ian D. Kivlichan,Tim Menke,Tim Menke,Borja Peropadre,Nicolas P. D. Sawaya,Sukin Sim,Libor Veis,Alán Aspuru-Guzik +15 more
TL;DR: This Review provides an overview of the algorithms and results that are relevant for quantum chemistry and aims to help quantum chemists who seek to learn more about quantum computing and quantum computing researchers who would like to explore applications in quantum chemistry.
Journal ArticleDOI
TD-DFT benchmarks: A review
TL;DR: In this article, the authors review TD-DFT benchmarks that have been performed during the last decade and present both the different strategies used to assess the functionals and the main results obtained in terms of accuracy.
Journal ArticleDOI
Progress in Time-Dependent Density-Functional Theory
TL;DR: The objective of this article is to continue where a previous review of TD-DFT in Volume 55 of the Annual Review of Physical Chemistry left off and highlight some of the problems and solutions from the point of view of applied physical chemistry.
Journal ArticleDOI
Ab Initio Nonadiabatic Quantum Molecular Dynamics.
TL;DR: A review of methods that can describe nonadiabatic dynamics in molecules, with emphasis on those that are able to simultaneously address the quantum mechanics of both electrons and nuclei.
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
Self-interaction correction to density-functional approximations for many-electron systems
John P. Perdew,Alex Zunger +1 more
TL;DR: In this paper, the self-interaction correction (SIC) of any density functional for the ground-state energy is discussed. But the exact density functional is strictly selfinteraction-free (i.e., orbitals demonstrably do not selfinteract), but many approximations to it, including the local spin-density (LSD) approximation for exchange and correlation, are not.
Journal ArticleDOI
Chemistry with ADF
G. te Velde,F.M. Bickelhaupt,Evert Jan Baerends,C. Fonseca Guerra,S. J. A. van Gisbergen,J.G. Snijders,T. Ziegler +6 more
TL;DR: The “Activation‐strain TS interaction” (ATS) model of chemical reactivity is reviewed as a conceptual framework for understanding how activation barriers of various types of reaction mechanisms arise and how they may be controlled, for example, in organic chemistry or homogeneous catalysis.
Related Papers (5)
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
Toward reliable density functional methods without adjustable parameters: The PBE0 model
Carlo Adamo,Vincenzo Barone +1 more