What question did this study set out to answer?

To develop and evaluate an efficient implementation of time-dependent density-functional theory (TDDFT) alongside a faster matrix diagonalization algorithm for calculating electronic excitation spectra in large molecular systems.

November 15, 1998The Journal of Chemical Physics

An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules

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Authors

RSR. Stratmann GSGustavo E. Scuseria MFMichael J. Frisch

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Overview

Computational study demonstrates efficient excitation energy calculations in large molecules, indicating major accuracy gains over Hartree–Fock methods.

Key Points

To develop and evaluate an efficient implementation of time-dependent density-functional theory (TDDFT) alongside a faster matrix diagonalization algorithm for calculating electronic excitation spectra in large molecular systems.
Applied TDDFT within the adiabatic approximation to compute frequency-dependent response properties and excitation spectra across several molecules, including C70.
Developed an iterative diagonalization algorithm capable of solving large non-Hermitian eigenvalue problems required for hybrid functionals as well as standard Hermitian systems.
Tested performance against local, gradient-corrected, and hybrid exchange-correlation functionals, comparing accuracy and efficiency to Hartree–Fock-based random phase approximation methods.
The newly developed matrix diagonalization algorithm runs faster than the standard Davidson algorithm when applied to Hermitian eigenvalue problems in excitation energy calculations.
TDDFT yields substantial improvements in accuracy for molecules possessing low-lying excited states relative to Hartree–Fock-based approaches requiring similar computational effort.

Cite This Study

Stratmann et al. (1998) studied this question.

synapsesocial.com/papers/69d72a36cd480cb7e5f50ebb https://doi.org/10.1063/1.477483

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November 15, 1998The Journal of Chemical Physics

An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules

View Full Paper

Ask AI

Bookmark

Authors

RSR. Stratmann GSGustavo E. Scuseria MFMichael J. Frisch

Discussion

Member takes

Overview

Computational study demonstrates efficient excitation energy calculations in large molecules, indicating major accuracy gains over Hartree–Fock methods.

Key Points

To develop and evaluate an efficient implementation of time-dependent density-functional theory (TDDFT) alongside a faster matrix diagonalization algorithm for calculating electronic excitation spectra in large molecular systems.
Applied TDDFT within the adiabatic approximation to compute frequency-dependent response properties and excitation spectra across several molecules, including C70.
Developed an iterative diagonalization algorithm capable of solving large non-Hermitian eigenvalue problems required for hybrid functionals as well as standard Hermitian systems.
Tested performance against local, gradient-corrected, and hybrid exchange-correlation functionals, comparing accuracy and efficiency to Hartree–Fock-based random phase approximation methods.
The newly developed matrix diagonalization algorithm runs faster than the standard Davidson algorithm when applied to Hermitian eigenvalue problems in excitation energy calculations.
TDDFT yields substantial improvements in accuracy for molecules possessing low-lying excited states relative to Hartree–Fock-based approaches requiring similar computational effort.

Cite This Study

Stratmann et al. (1998) studied this question.

synapsesocial.com/papers/69d72a36cd480cb7e5f50ebb https://doi.org/10.1063/1.477483

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