Project Overview
First principle (First Principles) here refers to its application in simulation methods. Its theoretical basis is deeply rooted in quantum mechanics and is mainly used to analyze and predict electronic behavior. This method is also known as ab initio algorithm (ab initio), and its core feature is that it does not depend on any empirical parameters. It only calculates the various properties of the material system by a given atomic number Z, combined with the basic physical constants-Planck constant h, speed of light c, electron charge e, Boltzmann constant kB and electron mass me--. The remarkable feature of the first principle is that it is independent of the experimental data and can accurately predict various properties in a certain scale. At present, this method has been widely used in physics, chemistry, life science, material science, catalysis, environmental science and other fields.
Core advantage
Our team is made up of experienced first-principles computing engineers with a theoretical physics background. They can deeply understand the needs of customers and design appropriate calculation parameters and models accordingly. The team provides a full range of services, from theoretical background guidance to calculation results analysis, to ensure that customers receive professional support at each stage.
With powerful computing resources and efficient parallel computing platform, we can quickly simulate very large-scale physical systems while ensuring accuracy. This enables us to deal with complex objects such as crystal structures with super-large primitive cells and large-scale protein systems.
Classic case
Based on the first principle, we have calculated a MOF primitive cell system with a molecular weight of more than 1000. As a result, the electronic level details of the interaction between drug molecules and such very large-scale crystals have been obtained as never before.