I will perform vasp dft calculations modeling

China

I speak Chinese

Computational Materials Scientist & Quantum Chemist | 6+ Years Experience Welcome! I am a senior computational scientist with 6+ years of specialized experience in Density Functional Theory (DFT) and...

About this Gig

Welcome to your one-stop solution for high-quality, publication-ready VASP DFT calculations!

Are you an experimentalist looking to support your manuscript with solid theoretical insights? Or a research team needing precise electronic structure analysis? I am here to help you accelerate your publication process with reliable First-Principles Density Functional Theory (DFT) calculations using VASP.

What I Offer in This Gig

1. One Structure Building & Geometry Optimization ($100)

Bulk, surface slab, interface, or adsorbate system modeling.
Full geometry relaxation with strict convergence criteria.
Final converged POSCAR / CONTCAR files with optimized lattice parameter report.

2. Specialized Electronic Property Analysis

Choose ANY 3 properties for $150, or get ALL 7 properties with raw data for $200:

PDOS (Partial Density of States): Site & orbital-projected DOS curves.
Bader Charge Analysis: Quantitative charge transfer evaluation.
Planar Charge Density Difference: Visualizing charge redistribution/polarization.
ELF (Electron Localization Function): 2D/3D visual maps for bonding character.
d-Band Center & Band Width: Quantitative analysis for catalytic activi.