First Principle Calculations


First-principle calculations treat a system of multiple atoms as a system of multiple electrons and nuclei, and treat the problem with maximum "non-empiricality" according to the basic principles of quantum mechanics. It requires only five fundamental constants (m0, e, h, c, kB) to calculate the physical properties of the system, such as energy and electronic structure. It is a powerful tool for solving experimental theoretical problems and predicting the structural properties of new materials at this stage. Moreover, first principles calculations do not require real experiments to be carried out, which greatly saves experimental costs, and are now widely used in chemistry, physics, catalysis, environment, life sciences and materials.

Advantages of First Principle Calculations

  • The first principle calculations requires only a few fundamental constants to calculate physical properties such as the energy and electronic structure of a system.
  • First principles calculations can determine the structure and fundamental properties of known materials and achieve precise control at the atomic level.
  • First principles calculations are a powerful tool at this stage for solving experimental theoretical problems and predicting the structural properties of new materials.

Our Services

Overall Solutions Service Items
Electron structure calculation Charge density, charge difference density, density of states, energy band, Fermi energy level, work function, ELF, etc.
Geometric structure calculation Bond length, bond angle, dihedral angle, lattice constant, atomic position, etc.
Material property calculation Dielectric constant, modulus of elasticity, magnetic permeability, thermal conductivity, interface thermal resistance, etc.
Catalytic related calculations HER, OER/ORR, NRR, CO2RR, etc.
Energy-related calculations Gibbs free energy, adsorption energy, doping energy, formation energy, etc.
Reaction-related calculations  Reaction path, reaction mechanism study, transition state search, energy barrier calculation, etc.
Other calculations  Phonon spectroscopy

Suitable research areas

Suitable research directions for first-principles computing include but are not limited to: metallic materials, non-metallic materials, nanomaterials, semiconductor materials, electrocatalysis photocatalysis, thermal catalysis, batteries, solids, interfaces, alloys, adsorption, etc.

Systems Available

CD ComputaBio can calculate systems including but not limited to: crystalline, amorphous, 2D materials, surfaces, interfaces, solids, etc.

Algorithms and Software

VASP, Materials Studio (MS), CP2K, Quantum Espresso (QE), Gaussian, Wannier90.

Our Technology

Molecular dynamics (MD) simulations; molecular mechanics, quantum chemical calculations (ab initio calculations, semi-empirical methods, density functional theory (DFT) methods, including DFT with combinatorial mixed flooding).

First Principle Calculations

Our Capabilities

  • CD ComputaBio is dedicated to provide comprehensive and accurate high-precision calculations of chemical reactions for researchers in the field of chemistry.
  • We provide comprehensive and accurate first principle calculations using molecular mechanics, quantum chemistry and other methods.
  • Mature and reliable molecular simulation platform: rich project experience, participate in major projects and release advanced cooperation results.

Why Choose Us?

CD ComputaBio provides corresponding first principle calculations serivce. Our first principle calculations provide accurate approximations of the behavior of real molecules. Our first principle calculations service significantly reduces costs, facilitates further experimentation, and enhances the understanding of catalytic reactions for our global customers. Our personalized, full-service approach will meet your innovative learning needs. If you are interested in our services, please contact us for more detailed information.

* For Research Use Only.