第一原理（英语：First principle），哲学与逻辑名词，是一个最基本的命题或假设，不能被省略或删除，也不能被违反。
第一原理 ab initio; first principles 二对一原理 two to one principle; two-to-one principle .
基于16个网页-相关网页
第一原理计算 first-principles calculations ; VASP
第一原理方法 Ab initio methods
第一原理分子动力学 First-principle molecular dynamics
第一性原理 first principles ; First Principle ; first principle theory
第一原理离散变分方法 First principles discrete variational method
第一性原理计算 First-principles Calculations ; First Principle Method ; the First-principles calculation ; first-principle computation
第一性原理方法 First-principles Method ; First-Principles Theory
第一性原理赝势 ab initio pseudopotential
The parameters of this potential function were fitted by the energy face of the material system calculated from first principle simulation.
势函数参数通过拟合第一原理势能曲面来获得。
参考来源 - SrTiOFinally, we investigated the partitioning behaviors of alloying elements in the Ni-based superalloys by different first-principles methods. A first-principles approach based on DFT was proposed to qualitatively study the partitioning of Re, Co, and Cr between y andγ’ phases.
最后,我们用不同的第一原理方法研究了镍基合金中合金化元素在两相之间的分配行为。
参考来源 - 镍基合金力学性能与元素分配行为的第一原理研究Using the first-principles real-space DMol method, we have investigatedthe site preferences, energetics, and doping effects of interstitial carbon in thebcc Fe 100(010) edge dislocation core.
利用第一原理 DMol 方法,研究了体心立方结构铁中100(010)刃位错芯区间隙型碳掺杂的择优占位、能量学和掺杂电子结构。
参考来源 - 位错芯区结构及杂质·2,447,543篇论文数据，部分数据来源于NoteExpress
我们现在可以从第一原理计算，所有这些东西。
And you've seen now we can actually calculate all that from first principles.
本文介绍一种新的并行化第一原理分子动力学程序。
A new paralleled first-principle program has been introduced in this paper.
结合第一原理计算的相应结果，对上述现象进行讨论。
The discussion was made about the above phenomenon based on related results derived from the first-principles calculation.
应用推荐