Differences

This shows you the differences between two versions of the page.

--- howto:tddft [2022/07/19 12:04] – ahehn
+++ howto:tddft [2022/07/19 13:17] – ahehn
@@ Line 3: / Line 3: @@
 This is a short tutorial on how to run linear-response time-dependent density functional theory (LR-TDDFT) computations for absorption and emission spectroscopy. The TDDFT module enables a description of excitation energies and excited-state computations within the Tamm-Dancoff approximation (TDA) featuring GGA and hybrid functionals as well as semi-empirical simplified TDA kernels. The details of the implementation can be found in [[https://aip.scitation.org/doi/full/10.1063/1.5078682]] [1] and in [[https://pubs.acs.org/doi/10.1021/acs.jctc.2c00144]] [2] for corresponding excited-state gradients.
 Note that the current module is based on an earlier TDDFT implementation [[https://chimia.ch/chimia/article/view/2005_499]] [3].
-Please cite these papers if you were to use the TDDFT module for the computation of excitation energies [1,2] or excited-state gradients [3].
+Please cite these papers if you were to use the TDDFT module for the computation of excitation energies [1,3] or excited-state gradients [2].
 ===== Brief theory recap =====
@@ Line 11: / Line 11: @@
 \begin{equation} \label{tda_equation}
 \begin{aligned}
-      \mathbf{A} \mathbf{X}^p &= \Omega^p \mathbf{X}^p \, , \\
+      \mathbf{A} \mathbf{X}^p &= \Omega^p \mathbf{S} \mathbf{X}^p \, , \\
       \sum_{\kappa k} [ F_{\mu \kappa \sigma} \delta_{ik} - F_{ik \sigma} S_{\mu \kappa} ] X^p_{\kappa k \sigma} + \sum_{\lambda} K_{\mu \lambda \sigma} [\mathbf{D}^{{\rm{\tiny{X}}}p}] C_{\lambda i \sigma} &=  \sum_{\kappa} \Omega^p S_{\mu \kappa} X^p_{\kappa i \sigma} \, .
     \end{aligned}