A DFT and TDDFT C/Python software package based on the projector-augmented wave (PAW) method. It can use real-space grids, plane waves, or atomic orbitals.
GPAW
- Python
- 化学, 材料, 纳米技术, 模拟
- 计算流体动力学（CFD）, 材料, 量子纠错, 模拟, 统计分析, 统计过程控制 (SPC), 可持续性指标
特点
- Density Functional Theory (DFT), Time-Dependent DFT (TDDFT), projector-augmented wave (PAW) method, real-space grids, plane waves, LCAO basis sets, various exchange-correlation functionals, geometry optimization, molecular dynamics, response functions (optical spectra, phonons), integration with ASE (Atomistic Simulation Environment).
定价
- 免费
- Efficient for large systems due to real-space grid approach and parallelization, good Python scripting interface via ASE, versatile basis set options, actively developed, open-source.
- Can be complex to install and use effectively, requires significant understanding of DFT principles and computational parameters, documentation can be very technical.
最适合：
- Researchers in materials science, condensed matter physics, and quantum chemistry performing DFT and TDDFT calculations for electronic structure, properties, and dynamics of materials.
- 计算流体动力学（CFD）, 材料, 量子纠错, 模拟, 统计分析, 统计过程控制 (SPC), 可持续性指标