Software
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:
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
- Crystal06's Homepage
Pseudopotentials and Basis Sets
- Basis set exchange: Gaussian basis sets and pseudopotentials
- Opium pseudopotential generation package
- Burkatzki-Filippi-Dolg HF pseudopotentials
- Trail-Needs HF pseudopotentials
- Vanderbilt ultrasoft pseudopotentials