S/W Quantum Espresso
Advanced Computational Solutions for Material Science and Engineering
Quantum ESPRESSO (Quantum opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization) is a state-of-the-art software suite for performing quantum mechanical materials modeling. Designed for high-performance computing environments, it leverages density functional theory (DFT), plane waves, and pseudopotentials to provide precise insights into the electronic, structural, and dynamic properties of materials.
Our expertise
We specialize in utilizing Quantum ESPRESSO to deliver computational solutions for both academic research and industrial applications providing the following capabilities:
- Electronic Structure Calculations
- Determination of band structures, density of states (DOS), and Fermi surfaces.
- Comprehensive analysis of the electronic properties of metals, semiconductors, and insulators.
- Charge density and potential mapping for material optimization.
- Structural Optimization
- Energy minimization to determine ground-state atomic arrangements.
- Prediction of lattice parameters, bond lengths, and angles.
- Vibrational and Dynamical Properties
- Phonon calculations to understand thermal and vibrational properties.
- Analysis of infrared and Raman spectra for material characterization.
- Molecular Dynamics and Ab Initio Thermodynamics
- Simulation of finite-temperature behavior using first-principles methods.
- Exploration of phase transitions, diffusion, and thermodynamic stability.
- Advanced Material Properties
- Magnetism: Magnetic moments, spin configurations, and exchange interactions.
- Optical Properties: Dielectric functions and absorption spectra.
- Interfaces and Surfaces: Work function, adsorption, and catalytic activity.
- Custom Materials Design
- Prediction of properties for novel materials such as alloys, nanostructures, and 2D materials.
- Feasibility studies for material applications in real-world devices.
Proven Expertise: Years of experience in theoretical modeling and computational physics.
Cutting-edge Resources: Access to powerful computing infrastructure for large-scale simulations.
Custom Solutions: Fully adaptable workflows tailored to your specific material challenges.
Collaborative Approach: Support for both short-term projects and long-term research partnerships.
