density functional method meaning in Chinese
密度泛函法
Examples
- The elastic constants of bcc li , na and fcc al crystals have been evaluated as functions of pressure and temperature by using a new model together with ab initio electronic structure and total - energy calculations . in the model it is considered that the elastic constants of crystals at a given temperature and pressure can be calculated using a conventional density functional method but modified by a new set lattice constants due to the isobaric volumetric thermal expansion when temperature rise from absolute zero to the given one
本文对高压及有限温度立方金属弹性常数的计算方法进行了研究，建立了一种考虑温度效应的物理模型，基于这个模型和从头算方法，对典型的立方晶系金属li 、 na 、 al在高压及有限温度(熔点以下温度)弹性常数进行了计算，取得了与已有实验结果较好相符的计算结果。 - In connection with the researches carried out in our laboratory , the description is concentrated on the high accurate four - component relativistic density functional methods with relativistic effects taken into account strictly , and the two - component or scalar relativistic density functional methods with relativistic effects considered approximately , involving the zero - order regular approximation ( zora ) method and its improved variants , the singularity excluded approximate expansion ( seax ) method , and the jointed two component - scalar relativistic ( or non - relativistic ) approach applicable to the calculations of large systems locally containing heavy elements
结合本实验室的研究工作，重点介绍严格处理相对论效应的四分量相对论密度泛函计算方法和近似处理相对论效应的两分量和标量相对论密度泛函计算方法，包括零级规则展开近似( zora )方法及其改进和排除奇点的近似展开( seax )方法，以及适合处理局部包含重元素大体系的接合两分量标量相对论（或非相对论）计算方法。