Service
First-Principles Calculation
By simulating materials at the atomic and electronic scales, we enable performance prediction, structural stability analysis, mechanism investigation, and design optimization, providing a reliable theoretical foundation for new material development and technological innovation
Overview
We provide first-principles calculations for crystals, molecules, surfaces, defects, doped systems, and interfaces. Our services include structural optimization, electronic structure analysis, adsorption and reaction mechanism studies, magnetic property analysis, material property calculations, and thermodynamic and kinetic stability evaluation.
For different research objectives, we offer flexible calculation schemes tailored to specific needs, supporting academic publications, project proposals, research programs, and industrial R&D.
For different research objectives, we offer flexible calculation schemes tailored to specific needs, supporting academic publications, project proposals, research programs, and industrial R&D.
Available Methods
We support a wide range of models, including metals, semiconductors, two-dimensional materials, catalytic materials, battery materials, energy storage materials, and composite systems.
Customized studies can be carried out in areas such as material screening, performance prediction, doping regulation, interfacial interactions, surface adsorption, diffusion behavior, and reaction pathways.
We also provide one-stop services covering model construction, parameter setup, calculation execution, result analysis, and graphical output.
Customized studies can be carried out in areas such as material screening, performance prediction, doping regulation, interfacial interactions, surface adsorption, diffusion behavior, and reaction pathways.
We also provide one-stop services covering model construction, parameter setup, calculation execution, result analysis, and graphical output.
Deliverables
We can provide key results such as structural parameters, total energy, formation energy, adsorption energy, band structure, density of states, charge analysis, magnetic moments, and reaction energy barriers, together with commonly used figures including structure diagrams, band structure plots, DOS plots, charge density difference maps, and reaction pathway profiles.
Upon request, we can also provide analysis reports, original input and output files, and reusable plotting files to support subsequent paper writing, project presentations, and continued research.
Upon request, we can also provide analysis reports, original input and output files, and reusable plotting files to support subsequent paper writing, project presentations, and continued research.