Databases and References
- MaterialsWeb.org – The MaterialsWeb database of 2D materials, bulk materials, and computational methods
- MaterialsProject.org – The Materials Project
- NREL Materials Database
- oqmd.org – The Open Quantum Materials Database
- Bilbao Crystallographic Server and ISOTROPY software
- ICSD – Inorganic 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 including PWSCF
- Wien2k’s Homepage
- CPMD’s Homepage
- Crystal14’s Homepage
Pseudopotentials and Basis Sets
Visualization
Molecular Dynamics
Quantum Chemistry
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: