What Is Density Functional Theory (DFT)? A Complete Guide
A complete beginner-to-practitioner guide to Density Functional Theory (DFT): what it is, how electron density replaces the wavefunction, and what it predicts.
Getting Started with Quantum ESPRESSO: Your First SCF Calculation
Learn Quantum ESPRESSO from scratch: install pw.x, build your first SCF input for silicon, choose pseudopotentials, run …
KRONOS vs Quantum ESPRESSO (2026 Guide)
GPU Acceleration for Quantum ESPRESSO: What to Expect
Concepts Explained
SEE ALL >DFT vs Molecular Dynamics: Which Method Should You Use?
DFT vs molecular dynamics compared: quantum electronic structure vs classical force fields, accuracy vs system size and timescale, and when to use …
What Is a Band Gap? Conductors, Semiconductors, and Insulators
The Fermi Level and Fermi Energy Explained
What Are Phonons? Lattice Vibrations in Solids
Nudged Elastic Band (NEB): Finding Transition States with DFT
Dft Fundamentals
SEE ALL >What Is Density Functional Theory (DFT)? A Complete Guide
A complete beginner-to-practitioner guide to Density Functional Theory (DFT): what it is, how electron density replaces the wavefunction, and what it …
The DFT Band Gap Problem: Why DFT Underestimates Band Gaps
The Kohn-Sham Equations Explained
Pseudopotentials Explained: Norm-Conserving, Ultrasoft, and PAW
Latest Articles
Quantum ESPRESSO vs VASP (2026): How to Choose
Quantum ESPRESSO vs VASP compared fairly: licensing, PAW and pseudopotential libraries, features, performance, and ecosystem to help you choose a DFT code.
The DFT Band Gap Problem: Why DFT Underestimates Band Gaps
Why LDA and GGA underestimate semiconductor band gaps, the Kohn-Sham vs fundamental gap distinction, and how HSE06, DFT+U, and GW fix it.
Cloud vs University HPC for DFT Research
Cloud vs university HPC for DFT research: queue waits, hardware access, reproducibility, cost models, and collaboration, with a clear comparison table.
DFT vs Molecular Dynamics: Which Method Should You Use?
DFT vs molecular dynamics compared: quantum electronic structure vs classical force fields, accuracy vs system size and timescale, and when to use each method.
What Is a Band Gap? Conductors, Semiconductors, and Insulators
What is a band gap? A clear guide to valence and conduction bands, direct vs indirect gaps, and how they classify conductors, semiconductors, and insulators.
Exchange-Correlation Functionals: LDA, GGA, and Hybrids Explained
A practical guide to exchange-correlation functionals in DFT: Jacob’s ladder from LDA and GGA to meta-GGA and hybrids like PBE0, HSE06, and B3LYP.
DFT for Battery Materials: Modeling Cathodes and Electrolytes
How DFT predicts battery cathode voltage, Li/Na intercalation, volume change, and migration barriers — with real examples like LiCoO2, LiFePO4, and NMC.
The Quantum ESPRESSO Input File Explained (pw.x)
A complete reference to the pw.x input file: every namelist and card, the most important variables, a quick-reference table, and the gotchas that trip up beginners.
The Kohn-Sham Equations Explained
A clear, technical explanation of the Kohn-Sham equations: the non-interacting reference system, the effective potential, the SCF loop, and orbital meaning.
How to Calculate Band Structures in Quantum ESPRESSO
A complete Quantum ESPRESSO band structure tutorial: scf, nscf along high-symmetry paths, bands.x post-processing, band gap extraction, and plotting silicon.
CPU vs GPU for DFT Calculations: Benchmarks and Guidance
CPU vs GPU for DFT in Quantum ESPRESSO: architecture, memory bandwidth, cost-per-simulation, an illustrative benchmark table, and a clear decision guide.
Pseudopotentials Explained: Norm-Conserving, Ultrasoft, and PAW
A practical guide to pseudopotentials in DFT: the frozen-core idea, norm-conserving vs ultrasoft vs PAW, cutoff tradeoffs, and how to validate them.