Quantum Chemistry Network

Electronic-structure theory, simulation methods, and HPC craft for people who like thinking about electrons.

Quantum Chemistry Network is a landing place for computational chemists, quantum materials enthusiasts, and scientific programmers who want one path from formal theory to real calculations.

Explore density functional theory, wavefunction methods, molecular dynamics, Monte Carlo, tight binding, production software, and Slurm workflows without bouncing between disconnected notes.

Start with DFT Wavefunction Methods Open HPC Guides

DFT Post-HF Molecular Dynamics Monte Carlo Tight Binding Slurm

One Field, Many Scales

From wavefunctions and densities to clusters, slabs, and supercomputers

The best computational chemistry work moves fluently across levels of description. You may begin with a formal Hamiltonian, switch to a practical approximation, benchmark against software behavior, and end up tuning MPI ranks on a shared cluster. This site is built for that full journey.

Foundations

Theory That Connects to Practice

Build intuition for Kohn-Sham DFT, post-Hartree-Fock methods, and model Hamiltonians without losing the computational context.

Read the theory chapters

Software

Packages, Inputs, and Method Fit

Compare major engines like VASP, ORCA, and Quantum ESPRESSO with an eye toward what they are best at and how people actually use them.

Browse the software directory

Scale

Run Better Jobs on Real Machines

Move from elegant equations to stable production runs with Slurm patterns, launcher choices, resource layouts, and workflow hygiene.

Open deployment guides

Featured Pathways

Choose the route that matches your curiosity

01 Learn why DFT won Start with the density as a basic variable and work toward the Kohn-Sham picture. 02 Climb the wavefunction ladder From determinants and Hartree-Fock to coupled cluster and multireference ideas. 03 Match methods to software See how theory turns into practical engines, inputs, and deployment patterns. 04 Run at cluster scale Use Slurm boilerplates and HPC guidance that reflect actual scientific workloads.

Built For

Readers who want rigor without losing momentum

Quantum chemistry enthusiasts

People who enjoy understanding why an approximation works, not just which button to press.

Computational materials scientists

Researchers moving between periodic DFT, model Hamiltonians, band analysis, and production workflows.

Scientific programmers and HPC users

Practitioners who care about numerical setup, scaling behavior, and reliable job execution.

Start Somewhere Concrete

If you only open one page today, make it a useful one.

Begin with a theory chapter, compare software, or jump directly to HPC deployment. The point is to keep the concepts and the computation in the same conversation.

Read Density Functional Theory Visit the VASP page