
偽勢(shì)
Change the pseudopotential or improve the code. 聽(tīng) 聽(tīng) 聽(tīng) 聽(tīng) 聽(tīng) 聽(tīng) 聽(tīng) write(message(3)
The two-body problem with hard-sphere interaction in any-dimensional space is studied to obtain a unified pseudopotential operator for the interaction. 我們研究任意空間維數(shù)下兩個(gè)粒子的硬球相互作用,得到其相互作用贗勢(shì)的統(tǒng)一表達(dá)式。
The calculated values are affected by lattice constant, selection of pseudopotential and selection of exchange-correlation energy. 晶格參數(shù)的優(yōu)化、贗勢(shì)的選取和交換關(guān)聯(lián)項(xiàng)的選擇都對(duì)計(jì)算結(jié)果有較大影響。
The electronic structure of orthorhombic perovskite compound is studied by first-principles calculations based on the ab initio pseudopotential and plane wave basis. 本文采用基于密度泛函理論的平面波贗勢(shì)方法,在局域密度近似下,研究了具有正交結(jié)構(gòu)的 化合物的電子結(jié)構(gòu)。
Based on pseudopotential theory, with the dissembling of crystal framework, this paper calculated the atom potentials in the intermetallic compound Fe 3Al. 以礦物晶體結(jié)構(gòu)、晶體化學(xué)理論為基礎(chǔ),根據(jù)鎂電氣石的晶胞參數(shù)、原子排列的特點(diǎn)等,提出了其最小納米微粒的假設(shè)。