Lab & consulting

Electronic-structure calculations

Density-functional theory (DFT), from the ground state to transport, on high-performance computing.

What we calculate

• Ground state and relaxationsWith systematic convergence studies: cutoffs, k-meshes, smearing.
• Bands, DOS, Fermi surfacesBand structures, DOS and PDOS, Fermi surfaces and quantum-oscillation frequencies.
• DFT+UWith U from linear response or calibration.
• MagnetismCollinear and non-collinear, ordered structures, exchange constants, spin–orbit coupling, magnetocrystalline anisotropy.
• Wannier models and topologyTight-binding models, Berry curvature, anomalous and spin Hall transport, topological indices and band crossings.
• Phonons and transportPhonons and electron–phonon coupling, Boltzmann transport.
• Cross-code agreementPseudopotential results checked against all-electron methods.

The codes

Quantum ESPRESSO 7.5

pw.xph.xhp.xprojwfc.xdos.xbands.xfs.x

SCF, relax, nscf · DFPT phonons and electron–phonon · linear-response Hubbard U

All-electron, full-potential

WIEN2kElkFLEURFPLO

for cross-validation

KKR

SPR-KKR

Wannier and topology

Wannier90WannierBerriWannierToolsIrRep

Post-processing

phonopyBoltzTraP2SKEAFcritic2TB2J

SKEAF: quantum-oscillation orbits

Python

pymatgenASEspglib

Materials

• Magnetic intermetallics and rare-earth compounds
• Transition-metal pnictides and topological semimetals
• Metallic alloys and nitrides
• Superconductor candidates

How we work

• HPC workflowsAutomated, validated input generation.
• Structure and symmetryChecked against the source crystal structure.
• Fail-closed quality gatesA calculation that fails a run-time check stops instead of passing through.
• ProvenanceChecksums and logs for every calculation.

For example

• “Band structure, Fermi surface and Wannier tight-binding model for a given crystal.”
• “Magnetic ground state and anisotropy energy, cross-checked between independent DFT codes.”

Statistics and quality

Six Sigma methods, applied to your process or your data.

• Lean Six Sigma Black Beltthe founder
• ASQ Certified Quality Engineer (CQE)preparing for the exam

What we offer

• Statistical analysisAnalysis and calculations on your data.
• Design of experimentsDOE: planned experiments on your factors.
• Measurement-system analysisGage R&R.
• SPC and capabilityStatistical process control, Cpk and Ppk.
• Hypothesis tests and regressionComparing groups and modeling relationships.
• Root-cause analysisDMAIC: define, measure, analyze, improve, control.
• Sampling plansHow many to check, and which.