第一性原理计算的程序有哪些

一些常见的第一性原理计算程序包括：

1. VASP: Vienna Ab initio Simulation Package

2. ABINIT: a package for first-principles calculations

3. Quantum ESPRESSO: an integrated suite of open-source computer codes for electronic-structure calculations and materials modeling at the nanoscale

4. GPAW: a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method

5. CASTEP: a leading density functional theory (DFT) based program for calculating the properties of materials from first principles

6. SIESTA: a density-functional theory (DFT) based program for first-principles simulations of materials properties

7. CP2K: a program to perform atomistic and molecular simulations of solid state, liquid, molecular, and biological systems

8. NWChem: a computational chemistry software package for the simulation of molecular and materials properties with an emphasis on electronic structure, response properties, and dynamics.