• 更多栏目

    苏艳

    • 教授     博士生导师   硕士生导师
    • 性别:女
    • 毕业院校:大连化物所
    • 学位:博士
    • 所在单位:物理学院
    • 学科:凝聚态物理
    • 办公地点:科技园大厦C座309
    • 电子邮箱:su.yan@dlut.edu.cn

    访问量:

    开通时间:..

    最后更新时间:..

    Assessment of dispersion correction methods within density functional theory for energetic materials

    点击次数:

    论文类型:期刊论文

    发表时间:2017-05-03

    发表刊物:2nd Molecular Simulation Conference

    收录刊物:SCIE、EI、CPCI-S

    卷号:43

    期号:7

    页面范围:568-574

    ISSN号:0892-7022

    关键字:Energetic materials; dispersion correction; lattice energy; bulk modulus; assessment

    摘要:Accurate description of the non-covalent intermolecular interaction is significant for the study of energetic materials. Here, the performance of a variety of dispersion correction methods within density functional theory (DFT) is assessed carefully for six energetic molecular crystals using experimental data as benchmark. We consider semi-empirical DFT plus dispersion correction methods (DFT-D, including DFT-D2 and DFT-D3) and non-empirical van der Waals density functional correction methods (including vdW-DF, vdW-DF2, optPBE-vdW, optB88-vdW and optB86b-vdW). The calculative cell volume, lattice energies, pressure-induced change of volume and bulk modulus are compared with the available experimental data. At ambient condition, theoretical cell volumes by optPBE-vdW, PBE-D3 and vdW-DF2 are in reasonable accordance with experimental data, while PBE-D3 and vdW-DF2 give satisfactory for lattice energies. Under high pressure, both semi-empirical PBE-D3 and non-empirical vdW-DF2 methods could yield reliable results, in which the results by PBE-D3 have smaller deviation from experiment than vdW-DF2 in the entire pressure range. Furthermore, bulk modulus by PBE-D3 calculations also compares reasonably with experimental data. These present assessments provide valuable guidelines for selecting the appropriate method to investigate physical and chemical proprieties of energetic materials in the future.