I will perform dft calculations using quantum espresso

Are you looking for accurate first-principles DFT simulations for your research or thesis? You are in the right place!

I am a Materials Engineer with hands-on experience in Density Functional Theory (DFT) calculations using Quantum ESPRESSO.

What I Offer:

Structural Optimization

• Full geometric relaxation (vc-relax / relax)
• Optimized lattice parameters and atomic positions
• Convergence testing (ecutwfc, k-points)

Electronic Properties Analysis

• Band structure along high-symmetry k-path
• Total & projected Density of States (PDOS)
• Band gap determination (direct / indirect)
• Fermi level identification
• Publication-ready plots (band structure + DOS)

Full Electronic & Optical Characterization

• Everything in Standard, plus:
• Dielectric function (real & imaginary parts)
• Refractive index & extinction coefficient
• Reflectivity spectrum
• Optical conductivity σ(ω)
• Absorption coefficient α(ω)
• Energy loss function L(ω)
• Plots in both Energy (eV) and Wavelength (nm)

Materials I Work With:

Perovskites, oxides, chalcogenides, sulfides, selenides, 2D materials, and more.