Periodic quantum mechanical simulation of the He-MgO(100) interaction potential.
Periodic quantum mechanical simulation of the He-MgO(100) interaction potential.
复制标题
He-MgO(100) 相互作用势的周期性量子力学模拟。
DOI：
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发表时间：
2011
影响因子：
4.4
通讯作者：
N. Harrison
中科院分区：
文献类型：
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作者：
R. Martínez;G. Mallia;D. Usvyat;L. Maschio;S. Casassa;M. Schütz;N. Harrison
氦原子散射是研究表面结构的一种成熟而有价值的工具。对实验数据的正确解释需要对He-surface相互作用势的准确描述。利用当前计算基态能量的主流方法（Hartree-Fock，局部和混合交换密度泛函理论）和周期系统的一种新的后Hartree-Fock从头开始技术（二阶Mo - lller - plesset微扰理论的局部实现），提出了相互作用势的量子力学处理。将预测的吸附井深和相互作用的远程行为与实验数据进行了比较，以评估相互作用势的准确性。
He-atom scattering is a well established and valuable tool for investigating surface structure. The correct interpretation of the experimental data requires an accurate description of the He-surface interaction potential. A quantum-mechanical treatment of the interaction potential is presented using the current dominant methodologies for computing ground state energies (Hartree-Fock, local and hybrid-exchange density functional theory) and also a novel post-Hartree-Fock ab initio technique for periodic systems (a local implementation of Mo̸ller-Plesset perturbation theory at second order). The predicted adsorption well depth and long range behavior of the interaction are compared with that deduced from experimental data in order to assess the accuracy of the interaction potential.