Electronic Structure Calculations
Electronic structure calculations are an important tool for researchers in a variety of fields, including chemistry, materials science and physics. These simulations are designed to solve the Schrödinger equation for systems of interacting electrons and nuclei and to provide insight into the electronic properties of the system. CD ComputaBio's electronic structure calculation service is designed to provide researchers with access to fast, reliable and affordable cutting-edge electronic structure simulations.
Services Items
Our electronic structure calculation services offer a variety of calculation methods to meet the specific needs of our clients. The following are the services we offer:
- Multibody Perturbation Theory (MBPT): MBPT is used to study the electronic properties of complex systems, both solids and molecules. We provide calculations in the GW approximation, a perturbation method for including electron-hole interactions omitted in DFT.
- Hartree-Fock: Hartree-Fock is a method for studying the electronic structure of a single reference system, such as an atom or small molecule.
Figure 1. Hartree-Fock Theory. (From Wikipedia)
- High-throughput calculations: Our experts can perform high-throughput calculations on huge material databases using automated workflows.
Methodology
All our calculations are performed using fully validated and optimized protocols. Our experts conduct a rigorous validation process of the calculation methods used in each calculation to ensure that the results obtained are accurate and reliable.
Our methods include:
- Careful selection of computational parameters for each calculation, thereby optimizing the accuracy and speed of the calculation
- Multiple system checks and testing methods to ensure accuracy and consistency of calculations and prevent calculation errors
- A thorough quality control process that includes a final validation check and peer review of the calculation results by our experts.
Algorithms
We use a range of state-of-the-art algorithms to compute electronic structures, including
- Quantum Espresso: Quantum Espresso is an open-source package designed to perform DFT-based electronic structure calculations.
- ABINIT: ABINIT is another package designed to perform electronic structure calculations using a range of different methods, including DFT and MBPT.
- VASP: VASP is a commercial software package designed to perform electronic structure calculations using DFT. It offers a range of advanced features, including hybrid functions and GW calculations.
Advantages
- Fast turnaround times: Our electronic structure calculation services offer a fast and efficient turnaround time, allowing researchers to efficiently plan their work and progress with their research projects.
- Customized solutions: Our services are tailored to the specific needs of each client, allowing researchers to access customized solutions that cater to their unique requirements.
Why Choose Us?
Our electronic structure computing services are designed to meet the specific computational needs of researchers in many different fields. We provide our clients with customized solutions, tailored to meet their individual requirements. Our team of experts has extensive experience in electronic structure calculations and the ability to provide fast, accurate and reliable results.
For Research Use Only.
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