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Related Concept Videos

UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

UV–Vis Spectroscopy: Molecular Electronic Transitions

In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this process,...
Applications of IR Spectroscopy: Overview01:11

Applications of IR Spectroscopy: Overview

The non-destructive nature and ability to provide valuable chemical information make IR spectroscopy a versatile technique with broad applications in various scientific and industrial fields. IR spectroscopy is commonly used to identify and characterize organic and inorganic compounds. It provides information about the functional groups present in a molecule and the bonding between atoms. This helps in the structural elucidation of compounds during organic synthesis, pharmaceutical research,...
IR Spectroscopy: Molecular Vibration Overview01:24

IR Spectroscopy: Molecular Vibration Overview

When Infrared (IR) radiation passes through a covalently bonded molecule, the bonds transition from lower to higher vibrational levels. The fundamental vibrational motions that result in infrared absorption can be classified as stretching or bending vibrations.
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
Ultraviolet and Visible (UV–Vis) Spectroscopy: Overview01:02

Ultraviolet and Visible (UV–Vis) Spectroscopy: Overview

Ultraviolet–visible (UV–visible or UV–Vis) spectroscopy is an analytical technique that investigates the interaction between matter and UV–Vis light within the electromagnetic spectrum. This method is widely used for its versatility, simplicity, and relatively quick data acquisition, making it valuable for both qualitative and quantitative analysis. When UV–Vis radiation passes through a material,  molecules absorb light depending on the energy required for electronic transitions. As a result...
Atomic Absorption Spectroscopy: Overview01:27

Atomic Absorption Spectroscopy: Overview

Atomic absorption spectroscopy (AAS) is a technique used to analyze elements by measuring electromagnetic radiation (EMR) absorbed by atoms, which causes them to transition to a higher-energy orbit. The most crucial step in AAS is atomization, where the analyte is converted into gas-phase atoms, typically through a flame or furnace. Some of these atoms become thermally excited in the flame, while most remain in the ground state.
When irradiated by EMR of a particular wavelength, these...
Molecular Spectroscopy: Absorption and Emission01:14

Molecular Spectroscopy: Absorption and Emission

Molecules possess discrete energy levels called quantum states. Unlike atoms, which have simpler energy levels, molecules possess additional rotational and vibrational energy levels. Each energy level is separated by an energy gap, with the gaps between adjacent electronic, vibrational, and rotational levels varying significantly. The three types of energy levels in a diatomic molecule are shown in Figure 1.

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Related Experiment Video

Updated: Jul 7, 2026

Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser
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Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser

Published on: June 28, 2018

An exciting Approach to Theoretical Spectroscopy.

Martí Raya-Moreno1, Alexander Buccheri2, Noah Alexy Dasch1

  • 1Department of Physics and CSMB, Humboldt-Universität zu Berlin, Berlin, Germany.

Advanced Science (Weinheim, Baden-Wurttemberg, Germany)
|July 6, 2026
PubMed
Summary

This review highlights recent advancements in the "exciting" electronic-structure code, focusing on theoretical spectroscopy and materials science. It details methods like density-functional theory and many-body perturbation theory for analyzing material properties and excitations.

Keywords:
Bethe‐Salpeter equationGW approximationdensity‐functional perturbation theorydensity‐functional theoryexcited statesexciting codemany‐body perturbation theorytheoretical spectroscopytime‐dependent density‐functional theory

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Area of Science:

  • Condensed Matter Physics and Materials Science
  • Computational Quantum Chemistry
  • Theoretical Spectroscopy

Background:

  • Electronic-structure theory and theoretical spectroscopy are crucial for understanding complex many-body interactions in materials.
  • The "exciting" all-electron, full-potential package offers a comprehensive suite of methods for material property calculations.
  • Accurate simulation of ground-state and excited-state properties is essential for materials discovery and design.

Purpose of the Study:

  • To provide an overview of the latest features and methodologies implemented in the "exciting" electronic-structure code.
  • To summarize the state-of-the-art in underlying theoretical methods, including DFT, TDDFT, DFPT, and GW/BSE.
  • To showcase the capabilities of "exciting" for various spectroscopic techniques and advanced material phenomena.

Main Methods:

  • Linearized augmented plane wave plus local orbital (LAPW+LO) basis set for solving Kohn-Sham equations within Density-Functional Theory (DFT).
  • Implementation of time-dependent DFT (TDDFT) for excited-state properties and light-matter interactions.
  • Application of many-body perturbation theory, including the GW approximation and Bethe-Salpeter equation (BSE), for benchmark-quality excited-state calculations.

Main Results:

  • Demonstration of "exciting"'s ability to handle advanced methods like density-functional perturbation theory (DFPT) for phonons and electron-phonon coupling.
  • Capability to simulate complex phenomena such as resonant inelastic x-ray scattering (RIXS) and pump-probe spectroscopy.
  • Integration of exciton-phonon coupling (EXPC) and workflows incorporating data and machine learning (ML) for materials analysis.

Conclusions:

  • The "exciting" code provides a powerful and versatile platform for cutting-edge theoretical spectroscopy and electronic-structure calculations.
  • Recent updates enhance its applicability to a wide range of material properties, excitations, and spectroscopic techniques.
  • The inclusion of DFPT, GW/BSE, RIXS, pump-probe, EXPC, and ML-ready workflows positions "exciting" as a key tool for modern materials science research.