Material calculation

Beijing Beike New Material Technology Co., Ltd. focuses on providing efficient and mature computing simulation overall solutions for scientific researchers at home and abroad. At present, the company focuses on the fields of catalysis, nano and new energy. Using first-principles calculations and molecular dynamics methods, combined with Gaussian, VASP, LAMMPS, CP2K and other simulation software, it provides users of chemical science and material science with a combination of data modeling and calculation simulation, property prediction and mechanism exploration. Solutions and services to enhance the management, decision-making and innovation capabilities of users in the research and development and modification of new energy storage materials, and the design and preparation of high-efficiency nano-catalysts, and promote the vigorous development of domestic chemistry and materials disciplines.

Material calculation solution
The calculation simulation solutions provided by Beijing Beike New Material Technology Co., Ltd. include (but not limited to):
Geometric properties: structural parameters (bond length, bond angle, lattice parameters, atomic position), stable configuration, etc.
Surface properties: surface adsorption energy, surface energy, surface reconstruction, defects and other structures, STM simulation, reaction mechanism, etc.
Electronic properties: energy band structure, electronic state density, charge density distribution, electronic localization function, electron density difference, carrier mobility, HOMO/LUMO, etc.
Optical properties: dielectric constant, absorption curve, refractive index, FDTD simulation, etc.
Mechanical properties: elastic modulus, elastic constant, hydrodynamic calculations, etc.
Other properties: lattice dynamics (phonon spectrum), excited state of the material system (GW quasiparticle correction).
Ab initio molecular dynamics simulations related to materials/energy/chemistry and their interdisciplinary subjects: interface properties (diffusion coefficient, viscosity coefficient, etc.), infrared spectroscopy, power spectrum, etc.
The company can provide quantum chemical calculation methods HF calculation, density functional theory DFT calculation services

Customer service
At present, Beijing Beike New Material Technology Co., Ltd. has provided research groups and laboratories for more than 100 universities such as Tsinghua University, Chinese Academy of Sciences, Tianjin University, Tongji University, Central South University, Zhejiang University, Harbin Institute of Technology, South China University of Technology, Shenzhen University, etc. Provide more than 300 high-quality solutions, involving heterogeneous catalysis, lithium-sulfur battery adsorption at different activation sites, functional nanomaterial band structure, adsorption energy, bond length and charge density and other theoretical calculations and simulations of more than 100 materials.
The above is the product display price, please contact us for specific quotation!