第一原理方法(Ab initio methods)，也称为从头算方法，常指基于量子力学理论的，完全由理论推导而得，不使用基本物理常数和原子量以外的实验数据、以及经验或者半经验参数的求解薛定谔方程的方法。大多数情况下这些第一原理方法包括一定的近似，而这些近似常由基本数学推导产生，例如换用更简单的函数形式或采用近似的积分方法。
(English version)
 Computational chemistry is a branch of theoretical chemistry. The main goal of computational chemistry is to use effective mathematical approximations and computer programs to calculate the properties of molecules (such as total energy, dipole moment, quadrupole moment, vibration frequency, reactivity, etc.) and to explain some specific chemical problems. The term computational chemistry is sometimes used to denote the interdisciplinary field of computer science and chemistry.
 This laboratory mainly uses the first principle to simulate the reaction from the atomic level, so as to calculate and speculate the mechanism of the reaction, and make a theoretical contribution to more effectively update and improve catalyst performance.
 The first principle method (Ab initio methods), also known as ab initio method, often refers to the quantum mechanics theory, is completely derived from the theory, does not use the experimental data other than the basic physical constants and atomic weight, and empirical or semi-empirical parameters method of solving the Schrodinger equation. In most cases, these first-principles methods include certain approximations, and these approximations are often derived from basic mathematical derivation, such as using simpler function forms or using approximate integration methods.