Services
Density Functional Theory (DFT) Calculations
Electronic structure calculations based on density functional theory, applicable to molecules, clusters, solid materials and other systems
Electronic Structure
Calculate ground and excited state electronic structures of molecules, obtaining orbital energies, charge distributions and other key information
Band Structure
Calculate electronic properties of solid materials including band structure, Fermi surface, effective mass, etc.
Density of States
Calculate total density of states (DOS) and projected density of states (PDOS) to analyze electronic state distribution
Adsorption Energy
Calculate adsorption energy, adsorption configuration and charge transfer of molecules on surfaces
Reaction Path
Search reaction paths and transition states using NEB, TS and other methods
Molecular Dynamics (MD) Simulations
Molecular dynamics simulations to study dynamic behavior and thermodynamic properties of systems
Classical and Semi-empirical MD
Perform molecular dynamics simulations using empirical force fields or semi-empirical Hamiltonian electronic structure calculations
Ab Initio MD
First-principles molecular dynamics based on Car-Parrinello method
Potential Energy Surface Sampling (Metadynamics) and Non-adiabatic MD
Sample potential energy surfaces using metadynamics and other methods. Simulate potential energy surface crossings beyond the Born-Oppenheimer approximation using non-adiabatic molecular dynamics
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