Journal ArticleDOI
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
TLDR
In this paper, time-dependent density-functional (TDDFT) methods are applied within the adiabatic approximation to a series of molecules including C70, and they provide an efficient approach for treating frequency-dependent response properties and electronic excitation spectra of large molecules.Abstract:
Time-dependent density-functional (TDDFT) methods are applied within the adiabatic approximation to a series of molecules including C70. Our implementation provides an efficient approach for treating frequency-dependent response properties and electronic excitation spectra of large molecules. We also present a new algorithm for the diagonalization of large non-Hermitian matrices which is needed for hybrid functionals and is also faster than the widely used Davidson algorithm when employed for the Hermitian case appearing in excited energy calculations. Results for a few selected molecules using local, gradient-corrected, and hybrid functionals are discussed. We find that for molecules with low lying excited states TDDFT constitutes a considerable improvement over Hartree–Fock based methods (like the random phase approximation) which require comparable computational effort.read more
Citations
More filters
Journal ArticleDOI
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 mechanical continuum solvation models.
TL;DR: This paper presents a meta-modelling procedure called "Continuum Methods within MD and MC Simulations 3072", which automates the very labor-intensive and therefore time-heavy and expensive process of integrating discrete and continuous components into a discrete-time model.
Book
A Chemist's Guide to Density Functional Theory
Wolfram Koch,Max C. Holthausen +1 more
TL;DR: A Chemist's Guide to Density Functional Theory should be an invaluable source of insight and knowledge for many chemists using DFT approaches to solve chemical problems.
Journal ArticleDOI
Adiabatic time-dependent density functional methods for excited state properties
Filipp Furche,Reinhart Ahlrichs +1 more
TL;DR: In this paper, the authors present theory, implementation, and validation of excited state properties obtained from time-dependent density functional theory (TDDFT), based on a fully variational expression for the excited state energy, a compact derivation of first order properties is given.
Journal ArticleDOI
Natural transition orbitals
TL;DR: In this paper, a means of finding a compact orbital representation for the electronic transition density matrix is described, which utilizes the corresponding orbital transformation of Amos and Hall and allows a dramatic simplification in the qualitative description of an electronic transition.
References
More filters
Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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.
Journal ArticleDOI
The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
Journal ArticleDOI
Toward a systematic molecular orbital theory for excited states
TL;DR: In this article, the activation energy of the A1C02 reaction is 2.5 and 3.9 kcal/mol, respectively, while the experimentally estimated heat of reaction is about 5 kcal/molecular.