Real-space implementation of linear-response time-dependent Hartree-Fock

Paper Title:

Implementation of time-dependent Hartree Fock in real space

Published on:

2 May 2024

Primary Category:

Chemical Physics

Paper Authors:

Uday Panta,

David A. Strubbe

Bullets

Key Details

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Implements TDHF in real-space code Octopus, enabling future hybrid TDDFT and ensemble DFT

•

Overcomes expensive exact exchange with Adaptively Compressed Exchange

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Achieves practical ground state convergence by appropriate mixing and starting point

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Benchmarks TDHF excitation energies against Gaussian orbital calculations

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Demonstrates systematic convergence of spectra with grid spacing

Explore the topics in this paper

computational chemistry

molecular energies

molecular excitation

systematic convergence

tdhf theory

AI generated summary

Real-space implementation of linear-response time-dependent Hartree-Fock

This paper implements time-dependent Hartree-Fock (TDHF) theory for calculating molecular excitation energies in real space, overcoming challenges of expensive exact exchange integrals. It achieves practical ground state convergence, benchmarks TDHF against Gaussian orbital results, and shows systematic convergence of spectra.