Differential Charge Density Calculation

Differential Charge Density

Differential charge density is the difference in electron density between the two states of a system. By comparing the charge densities of ground and excited states or different configurations, researchers can determine the location and magnitude of electronic charge redistribution. Differential charge density calculations are an important aspect of first-principles calculations in computational chemistry and materials science.


CD ComputaBio offers several methods to calculate the differential charge density of a system. These methods include the finite difference method, the perturbation theory method, and the linear response method.

CD ComputaBio offers differential charge density calculation service to serve the disease research.

Services Items

At CD ComputaBio, we offer differential charge density calculation services for a wide range of systems, including but not limited to molecules, surfaces, nanoparticles, and bulk materials. Our services include

  • Total differential charge density calculations: We calculate the total differential charge density between ground and excited states or different configurations. This information helps researchers understand the redistribution of electronic charges and the underlying chemical bonds.
  • Local differential charge density calculations: We perform local differential charge density calculations to determine the charge distribution around a particular atom or group of atoms.
  • Charge transfer analysis: We determine the degree of charge transfer between different parts of a system by analyzing differential charge densities.

Systems Available

Small Molecules Small molecule systems can be subjected to differential charge density calculations to understand their chemical bonding and reactivity.
Surfaces he analysis of charge distribution on surfaces can be used to help study interactions with other materials and related properties.
Nano Materials We perform differential charge density calculations on nanoparticles to study their electronic structure and properties.
Bulk Materials Bulk materials calculations can help to understand their electronic and optical properties.


Our differential charge density calculation service provides customers with valuable insight into the electronic structure and properties of their systems. Our results include:

  • Raw data
  • Data analysis
  • Charge density maps
  • Bonding analysis
  • Reaction mechanism analysis

Our Advantages

  • Expertise: Our team of computational chemists and materials scientists has extensive experience in differential charge density calculations and related fields.
  • State-of-the-art software: We use the latest software packages and algorithms to perform accurate and efficient differential charge density calculations.

Algorithms and Software

Some of the software packages we use include:

  • VASP
  • Quantum ESPRESSO
  • Gaussian

Why Choose Us?

At CD ComputaBio, we are committed to providing our clients with high quality differential charge density calculation services. We understand the importance of meeting deadlines in research projects. We prioritize the timely delivery of our results to help our clients maintain their research schedules. Contact us today to learn more about our services and how we can help you with your research.

* For Research Use Only.