Phonon Spectrum Calculation

The phonon spectrum calculation is a first-principles calculation dealing with the study of lattice vibrations in solids. It involves the use of quantum mechanical principles to calculate the vibrational modes of the lattice, which are represented by phonons. Phonon calculations are essential for understanding the thermal, electrical and optical properties of solids. At CD ComputaBio, we provide reliable and efficient phonon spectral calculations to researchers and organizations in need. CD ComputaBio is a leading computational chemistry service provider that offers reliable and efficient phonon spectrum calculation services.


Our acoustic spectrum calculation method utilizes state-of-the-art first-principles simulation techniques, including density functional theory (DFT) and density functional perturbation theory (DFPT). DFT is used to calculate the electron density of a solid, while DFPT determines the response of the system to external perturbations, such as changes in atomic positions. The combination of these techniques allows us to accurately predict phonon frequencies and eigenvectors in the lattice.

Services Items

At CD ComputaBio, we offer a comprehensive range of phonon spectrum calculation services, including:

  • Phonon frequency and eigenvector calculation services
  • Thermal property calculations, such as specific heat capacity and thermal conductivity services
  • Optical property calculation services, such as infrared and Raman spectroscopy
  • Electron-phonon coupling calculation services

Algorithms and Software

Phonon Spectrum Calculation


Our results include detailed reports summarizing our calculations, including the calculated phonon frequencies and eigenvectors, as well as any relevant thermal or optical properties. We also provide visualization tools for phonon modes to help interpret the results.


  • Input Preparation: We work with the customer to prepare the input file, which includes information on the crystal structure and other relevant parameters, as well as any necessary pseudopotentials.
  • Electronic structure calculations: We perform DFT calculations to determine the electron density of the solid.
  • Phonon Calculations: We use DFPT to calculate phonon frequencies and eigenvectors.
  • Property Calculations: We can also use the calculated phonon properties to determine the thermal and optical properties of the material.
  • Report generation: We provide a detailed report outlining the results of our calculations, including a visualization of the phonon modes.


  • Accuracy: Our state-of-the-art methods ensure accurate predictions of phonon frequencies and eigenvectors.
  • Expertise: Our team consists of experienced computational scientists with expertise in phonon computing and related fields.
  • Customization: We provide customized solutions based on the specific needs of each client.

Why Choose Us?

At CD ComputaBio, we are committed to providing reliable and efficient phonon spectral computing services to researchers and organizations in need. Our state-of-the-art methods, combined with our team of experienced computational scientists, allow us to provide accurate and timely results that can be used for critical research and development decisions. Contact us to learn more about how we can assist you with your phonon spectrum calculations.

* For Research Use Only.