Top class responsible for TDDFTB calculations of excited states. More...

#include <Core/Interfaces/CalculatorWithReference.h>
#include <Sparrow/Implementations/TimeDependent/LinearResponseCalculator.h>
#include <Utils/CalculatorBasics.h>
#include <Utils/Math/IterativeDiagonalizer/SigmaVectorEvaluator.h>
#include <Utils/Math/IterativeDiagonalizer/SpinAdaptedEigenContainer.h>
#include <Utils/UniversalSettings/SettingsNames.h>
#include <Eigen/Core>
#include <Eigen/Sparse>
#include <chrono>
#include <memory>
#include <numeric>

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Classes
class	Scine::Sparrow::OrderedInput< restrictedness >
	Ordered input for the TDDFTB eigenvalue solver. Contains quantities in increasing energetic order. More...

class	Scine::Sparrow::TDDFTBEigenvalueSolver< restrictedness >

class	Scine::Sparrow::TDDFTBCalculator

Detailed Description

Top class responsible for TDDFTB calculations of excited states.

Copyright: This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.
See LICENSE.txt for details.

Implementation details for the singlet closed-shell case: R. Rüger, E. van Lenthe, Y. Lu, J. Frenzel, T. Heine, L. Visscher, Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding, JCTC, 2015, https://doi.org/10.1021/ct500838h Adaptations to Triplet and Unrestricted cases: T. A. Niehaus, S. Suhai, F. Della Sala, P. Lugli, M. Elstner, G. Seifert, and Th. Frauenheim, Tight-binding approach to time-dependent density-functional response theory, Phys. Rev. B 63, 085108, 2001, https://doi.org/10.1103/PhysRevB.63.085108

This class works for all the DFTB methods implemented in Sparrow: DFTB0, DFTB2, DFTB3.

Excited states in DFTB0 are just the energy difference between the orbitals. The DFTB3-specific corrections are neglected, so that the excited states are calculated just at te SCC-DFTB2 level. This is justified by Y. Nishimoto, Time-dependent density-functional tight-binding method with the third-order expansion of electron density, J. Chem. Phys. 143, 094108 (2015).

Precondition: The Sparrow::DFTBMethodWrapper given in the constructor.; The Core::Calculator given as reference must derive from Sparrow::DFTBMethodWrapper. Failure results in a throw.

Classes

Detailed Description