Databases and References
- Crystal lattice structures, Bilbao Crystallographic Server, Point Group Theory and ISOTROPY software
- ICSD - International Crystal Structure Database
- Alloy Phase Diagrams Center
- NIST Computational Chemistry Comparison and Benchmark DataBase
- NIST Physical reference data and reference on constants, units and uncertainty
- ASM Handbooks
Density Functional Methods
- VASP including the on-line manual
- Transition state theory tools for VASP, dimer, nudged elastic band and dynamical matrix method
- ABINIT's Homepage
- Quantum Espresso & PWSCF
- Wien2k's Homepage
- CPMD's Homepage
- Crystal09's Homepage
Quantum Monte Carlo
Quantum Monte Carlo (QMC) methods employ random walks to compute quantum-mechanical energies and wavefunctions, often to solve electronic structure problems. QMC methods are among the most accurate methods to solve the many-body Schrödinger equation. Quantum Monte Carlo programs: