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
- بايثون
- الكيمياء, المواد, تقنيات النانو, المحاكاة
- ديناميكيات الموائع الحسابية (CFD), المواد, التصحيح الكمي للأخطاء الكمية, المحاكاة, التحليل الإحصائي, التحكم في العمليات الإحصائية (SPC), مقاييس الاستدامة
الميزات:
- 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).
التسعير:
- مجاناً
- 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.
الأفضل لـ
- Researchers in materials science, condensed matter physics, and quantum chemistry performing DFT and TDDFT calculations for electronic structure, properties, and dynamics of materials.