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Related Concept Videos

Molecular Spectroscopy: Absorption and Emission01:14

Molecular Spectroscopy: Absorption and Emission

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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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IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

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A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to...
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UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

UV–Vis Spectroscopy: Molecular Electronic Transitions

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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...
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Atomic Absorption Spectroscopy: Interference01:25

Atomic Absorption Spectroscopy: Interference

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Interference leads to systematic error in atomic absorption (AA) measurements by enhancing or diminishing the analytical signal or the background. These interferences can be grouped into three main categories: spectral interference, chemical interference, and physical interference.
Spectral interference occurs when signals from other elements or molecules overlap with the analyte signal, falsely elevating or masking the analyte's absorbance. This interference can be corrected using Zeeman,...
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UV–Vis Spectrum01:30

UV–Vis Spectrum

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When light passes through a substance, a portion of the light is absorbed while the remaining light is reflected or transmitted. If the molecule absorbs light between the wavelengths of 180–400 nm range, the UV spectrum is obtained, and if it absorbs light in the 400–780 nm wavelength range, the visible spectrum is obtained.     
The UV–Vis spectrum of a molecule is the plot of its absorbance versus wavelength. The plot is drawn by taking molar...
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UV–Vis Spectrometers01:14

UV–Vis Spectrometers

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The absorbance of UV and visible (UV–visible) radiations is measured using a UV–visible spectrophotometer. Deuterium lamps, which emit UV radiation, and tungsten lamps, which produce radiation in the visible region, are used as light sources in UV–visible spectrophotometers. A monochromator or prism is used for diffraction grating, i.e., to split the incoming radiation into different wavelengths. A system of slits is used to focus the desired wavelength on the sample cell.
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Characterization of Biological Absorption Spectra Spanning the Visible to the Short-Wave Infrared
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A Parallel Iterative Method for Computing Molecular Absorption Spectra.

Peter Koval1, Dietrich Foerster1, Olivier Coulaud1

  • 1CNRS, HiePACS project, LaBRI, 351 Cours de la Liberation, 33405, Talence, France, CPMOH, University of Bordeaux 1, 351 Cours de la Liberation, 33405, Talence, France, and INRIA SUD OUEST, HiePACS project, 351 Cours de la Liberation, 33405, Talence, France.

Journal of Chemical Theory and Computation
|December 1, 2015
PubMed
Summary
This summary is machine-generated.

A new iterative method significantly accelerates the computation of molecular absorption spectra using time-dependent density functional theory (TDDFT) and the linear combination of atomic orbitals (LCAO) approach. This advancement enables faster, more efficient calculations for molecular physics and chemistry applications.

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Area of Science:

  • Computational chemistry
  • Theoretical physics
  • Spectroscopy

Background:

  • Accurate computation of molecular absorption spectra is crucial for understanding chemical processes.
  • Time-dependent density functional theory (TDDFT) and the linear combination of atomic orbitals (LCAO) method are standard approaches.
  • Existing methods can be computationally intensive, limiting the size of molecules that can be studied.

Purpose of the Study:

  • To develop a faster parallel iterative method for computing molecular absorption spectra.
  • To improve the efficiency of TDDFT calculations using the LCAO method.
  • To enable the study of larger and more complex molecular systems.

Main Methods:

  • A local basis of "dominant products" is used to parametrize orbital products in the LCAO approach.
  • Dynamic polarizability is computed iteratively within a Krylov subspace.
  • A matrix-free Generalized Minimal Residual (GMRES) method is employed for density response calculations.
  • Hybrid MPI and OpenMP parallelization are implemented with optimized load balancing and memory access.

Main Results:

  • The developed iterative method achieves a speedup of approximately one order of magnitude compared to previous full-matrix methods.
  • The computational speed of the TDDFT code is now comparable to methods based on Casida's equation.
  • Benchmarks on large molecules across various parallel machines validate the approach.

Conclusions:

  • The new method offers a significant acceleration for TDDFT linear response calculations.
  • The approach is general and applicable to a wide range of molecular physics and chemistry problems.
  • Potential applications include the study of organic semiconductors and photovoltaics, extending beyond traditional TDDFT limitations.