First-Principles Calculation Service
First-principles calculation provides a powerful approach for investigating material properties, electronic structures, and chemical reactions from fundamental physical laws. This service offers high-precision computational simulations based on quantum mechanics, enabling predictions and analyses without relying on empirical parameters. CD ComputaBio provides state-of-the-art services in this domain, capitalizing on advanced computational resources and methodologies.
Introduction to First-Principles Calculation
First-principles calculation, solve the Schrödinger equation using quantum mechanical principles, such as density functional theory (DFT). These computations predict material properties, such as band structures, phonon spectra, and reaction pathways. The approach eliminates the need for experimental input, making it a versatile tool for materials science, chemistry, and condensed matter physics.
Figure 1. First-Principles Calculation. (Liu B, et al., 2022)
Tools for First-Principles Calculation
State-of-the-art software packages ensure high accuracy and efficiency in simulations. Key tools include:
- VASP (Vienna Ab initio Simulation Package): Widely used for electronic structure calculation.
- Quantum ESPRESSO: An open-source platform for materials modeling.
- CASTEP: Optimized for solid-state physics and chemistry.
- ABINIT: Supports advanced DFT and beyond-DFT methods.
- Gaussian: Specialized in molecular systems and chemical reactions.
Our Services
Transitioning from theory to application, the following computational services are available to support research and development:
Electronic Structure Prediction
- Charge density prediction
- Density of states (DOS) prediction
- Band structure prediction
- Fermi level prediction
- Electron localization function (ELF) prediction
Geometric Structure Prediction
- Bond length prediction
- Bond angle prediction
- Dihedral angle prediction
- Lattice constants prediction
- Atomic positions prediction
Material Property Prediction
- Dielectric constant prediction
- Elastic modulus prediction
- Magnetic permeability prediction
- Lattice constants prediction
- Thermal conductivity prediction
Catalysis-Related Prediction
- Hydrogen evolution reaction prediction
- Oxygen evolution/reduction reaction prediction
- Nitrogen reduction reaction prediction
- CO2 reduction reaction (CO2RR) prediction
Energy-Related Prediction
- Gibbs free energy prediction
- Adsorption energy prediction
- Doping energy prediction
- Formation energy prediction
Reaction-Related Prediction
- Reaction pathways prediction
- Reaction mechanism prediction
- Transition state search
- Energy barrier prediction
Applications of First-Principles Calculation
CD ComputaBio's first-principles calculation find application in a broad spectrum of areas. The key applications of these services are as follows:
- Thermodynamic Property Analysis
- Excited State Analysis
- Molecular Polarity Analysis
- Electron Distribution Analysis
- Electronic Property Analysis
- Chemical Shift Analysis
- Molecular Electrostatic Interaction Analysis
- Molecular Affinity Analysis
Our Advantages
Innovative Approach
Employ cutting-edge computational algorithms and techniques to ensure the most accurate and up-to-date results.
Multidisciplinary Expertise
Draw on a team of experts from diverse fields, including chemistry, and materials science, to offer comprehensive solutions.
Proven Track Record
Demonstrate a history of successful projects, delivering high-quality results to clients across academia and industry.
First-principles calculations serve as a cornerstone for modern computational materials science, offering deep insights into atomic-scale phenomena. By leveraging cutting-edge software and methodologies, CD ComputaBio facilitates the exploration of novel materials, catalysts, and functional systems with precision and efficiency. Whether for academic research or industrial applications, these simulations provide a robust foundation for innovation. If you are interested in our services or have any questions, please feel free to contact us.
Reference:
- Liu B, Zhao J, Liu Y, et al. Application of high-throughput first-principles predictions in ceramic innovation. Journal of Materials Science & Technology, 2021, 88: 143-157.
* For Research Use Only.
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