JDFTx PBE DFT 单点计算

JDFTx performs double-precision plane-wave PBE single-point calculations on the local CPU through WebAssembly. Molecular calculations use SG15 ONCV pseudopotentials and truncated Coulomb interactions; periodic calculations use GBRV ultrasoft pseudopotentials.

Registered calculation configurations cover neutral H₂O, charged NH₄⁺, diamond Si, rocksalt MgO, fcc Al and collinear spin-polarized bcc Fe. Al and Fe use Fermi occupations; energy, occupations, electron count and periodic stress retain the selected computational conditions.

Prepare a three-dimensional molecule from a name, SMILES or drawing, or import XYZ, MOL, SDF or CIF coordinates. Save and export results with their structure, method and convergence records; an optimization frame can become the input to a new single point.

Fixed-cell silicon reference workflows compute valence-density derivatives, Γ-point phonons and screened valence electron–phonon coupling through finite displacements. Saved finite-wavevector examples compare direct results and four-band Wannier interpolation; response convergence and interpolation limits are discussed in the silicon technical article.

Method references: JDFTx: Software for joint density-functional theory · SG15 ONCV pseudopotentials · GBRV ultrasoft pseudopotentials · Mol2Mat browser-local JDFTx numerical validation · Silicon crystal response, phonons and electron–phonon coupling