偽勢

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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、贗勢的選取和交換關(guān)聯(lián)項(xiàng)的選擇都對計(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)。