Materials science, computed in your browser

GDBS runs empirical-potential solid-state calculations directly in the browser, with no install and no cluster queue. Each solve is deterministic and reproducible, and is meant as a bridge to HPC: a place to set up, check, and iterate on a calculation before committing it to a first-principles run on a cluster, not a surrogate for one.

What it computes

• Crystal lattice constants from empirical potentials (Stillinger-Weber silicon, Sutton-Chen copper, Tersoff germanium).
• Elastic constants.
• Phonon dispersion.
• Madelung constants by Ewald summation.
• Band-structure character.

Validated results

Each value below is a numerical result from the in-browser solver compared against a published reference.

• Verified Silicon lattice constant a0 = 5.4311 A from an independent Stillinger-Weber solve, versus the Kittel value of 5.431 A (+0.00%). Reference: Stillinger & Weber 1985, PRB 31, 5262; Kittel 8th ed. See the silicon lattice constant detail page.
• Verified Copper lattice constant a0 = 3.6166 A (Sutton-Chen, +0.04%). Reference: Sutton & Chen 1990; Kittel 8th ed.
• Verified Germanium lattice constant a0 = 5.6536 A (Tersoff, -0.08%). Reference: Tersoff 1989, PRB 39, 5566; Kittel 8th ed.
• Verified Madelung constants 1.747565 (NaCl) and 1.762675 (CsCl) by Ewald summation. Reference: Ewald 1921.

Honest scope

These are empirical-potential and LDA-level solves. They reproduce equilibrium lattice constants and Madelung sums well, but they are not first-principles. Quantities that require plane-wave density functional theory are the honest handoff to HPC; GDBS is the browser-side step before that run, not a replacement for it.

References

• F. H. Stillinger and T. A. Weber, Physical Review B 31, 5262 (1985).
• A. P. Sutton and J. Chen (1990).
• J. Tersoff, Physical Review B 39, 5566 (1989).
• C. Kittel, Introduction to Solid State Physics, 8th ed.
• P. P. Ewald (1921).

Reproduce it

Open GDBS All validated results Full matrix