# Estimating excitonic effects in the absorption spectra of solids: problems and insight from a guided iteration scheme.

@article{Rigamonti2015EstimatingEE, title={Estimating excitonic effects in the absorption spectra of solids: problems and insight from a guided iteration scheme.}, author={Santiago Rigamonti and Silvana Botti and Val{\'e}rie V{\'e}niard and Claudia Draxl and Lucia Reining and Francesco Sottile}, journal={Physical review letters}, year={2015}, volume={114 14}, pages={ 146402 } }

A major obstacle for computing optical spectra of solids is the lack of reliable approximations for capturing excitonic effects within time-dependent density functional theory. We show that the accurate prediction of strongly bound electron-hole pairs within this framework using simple approximations is still a challenge and that available promising results have to be revisited. Deriving a set of analytical formulas we analyze and explain the difficulties. We deduce an alternative approximation… Expand

#### 31 Citations

Excitons in Solids from Time-Dependent Density-Functional Theory: Assessing the Tamm-Dancoff Approximation

- Materials Science, Physics
- Comput.
- 2017

It is found that the TDA underestimates TDDFT-LRC exciton binding energies of semiconductors slightly, but those of insulators significantly, and thus it is essential to solve the full Casida equation to describe strongly bound excitons. Expand

Accurate optical spectra of solids from pure time-dependent density functional theory

- Physics
- 2020

We present accurate optical spectra of semiconductors and insulators within a pure Kohn-Sham time-dependent density functional approach. In particular, we show that the onset of the absorption is… Expand

Generalization of dielectric-dependent hybrid functionals to finite systems

- Physics
- 2016

The accurate prediction of electronic and optical properties of molecules and solids is a persistent challenge for methods based on density functional theory. We propose a generalization of… Expand

Nonlocal and Nonadiabatic Effects in the Charge-Density Response of Solids: A Time-Dependent Density-Functional Approach.

- Physics, Medicine
- Physical review letters
- 2018

This work proposes an approximation to the TDDFT exchange-correlation kernel which is nonadiabatic and nonlocal, and contains effects that are completely absent in the ALDA; in particular, it correctly describes the double plasmon in the dynamic structure factor of sodium and shows the characteristic low-energy peak that appears in systems with low electronic density. Expand

Time-Dependent Density-Functional Theory and Excitons in Bulk and Two-Dimensional Semiconductors

- Computer Science, Mathematics
- Comput.
- 2017

In this work, we summarize the recent progress made in constructing time-dependent density-functional theory (TDDFT) exchange-correlation (XC) kernels capable to describe excitonic effects in… Expand

Ab initio modeling of excitons: from perfect crystals to biomaterials

- Materials Science
- Advances in Physics: X
- 2021

ABSTRACT Excitons, or coupled electron-hole excitations, are important both for fundamental optical properties of materials as well as and for the functionality of materials in opto-electronic… Expand

PySCF-NAO: An efficient and flexible implementation of linear response time-dependent density functional theory with numerical atomic orbitals

- Computer Science, Physics
- Comput. Phys. Commun.
- 2019

An algorithm and its implementation to calculate electronic excitations in molecules and clusters from first principles, using time-dependent density functional theory (TDDFT), and takes advantage of the sparsity generated by the finite support of the numerical atomic orbitals. Expand

Exact exchange-correlation kernels for optical spectra of model systems

- Physics
- Physical Review B
- 2019

For two prototype systems, we calculate the exact exchange-correlation kernels fxc(x,x′,ω) of time-dependent density functional theory. fxc, the key quantity for optical absorption spectra of… Expand

Optical properties of body-centered tetragonal C4: Insights from many-body perturbation and time-dependent density functional theories

- Physics
- 2018

We study the electronic structure and optical properties of a body-centered tetragonal phase of carbon (bct-C4) within the framework of time-dependent density functional theory and Bethe-Salpeter… Expand

Comparing time-dependent density functional theory with many-body perturbation theory for semiconductors: Screened range-separated hybrids and the
GW
plus Bethe-Salpeter approach

- Materials Science
- Physical Review Materials
- 2019

We present band structure and optical absorption spectra obtained from density functional theory (DFT) and linear response time-dependent DFT (TDDFT) calculations using a screened range-separated… Expand

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