An application for first-principles calculation based on the all-electron method with localized bases. Compared with the standard all-electron method (the full-potential LAPW method), this application uses a less number of bases keeping accuracy of calculation, and realize high-speed electronic state calculation by the density functional method. This application also supports calculation for disordered structures by coherent potential approximation (CPA), relativistic effect, and the LSDA+U method.
An open-source application for first-principles calculation utilizing all-electron method. This application produces band structure and allows structure relaxation by high-accuracy electronic structure calculations based on linearized augmented plane wave (LAPW) method for a wide range of systems. It is suited to magnetic materials, and can deal with relativistic effects such as the spin-orbit interaction.
The fragment molecular orbital (FMO) method can efficiently do quantum-mechanical calculations of large molecular systems by splitting the whole system into small fragments. The FMO program is distributed within quantum-chemical program suite GAMESS-US. FMO can provide various information regarding the structure and function of biopolymers, such as the interaction between a protein and a ligand.
Open source software for massively parallel quantum chemistry calculations. Energies and geometries of nano-sized molecules can be calculated without fragmentation. The program supports Hartree-Fock, density functional theory, and second-order Møller-Plesset perturbation theory calculations. The input format, execution method, and program structure are simple, and frequently used routines can be easily extracted.
An open-source application for the first-principles calculation based on the all-electron method with localized bases. By adopting the full-potential LMTO method, high-speed electronic state calculation can be performed with a less number of bases compared with the standard all-electron method. There is no restriction on symmetries as in the LMTO-ASA method, and spin polarization and spin-orbit interaction can also be treated.
An application for DFTB (Density Functional Tight Binding) calculation combined with Divide-and-Conquer (DC) method. The DC-DFTB-K program enables geometry optimization and molecular dynamics simulation of large molecular systems with linear-scaling computational cost. DFTB electronic structure calculation of 1 million atom system has been demonstrated using MPI/OpenMP hybrid parallel computation on the K computer.