Improved description of the structure of molecular and layered crystals: Ab initio DFT calculations with van der Waals corrections

Bu?ko T.; Hafner J.; Lebègue S.; ?ngyán J.G.

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Improved description of the structure of molecular and layered crystals: Ab initio DFT calculations with van der Waals corrections

机译：改进了对分子晶体和层状晶体结构的描述：通过范德华校正进行的从头算DFT计算

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The implementation of technique for full structural optimizations of complex periodic systems in the DFT-PAW package VASP, including the volume and shape of the unit cell and the internal coordinates of the atoms, together with a correction that allows an appropriate modeling of London dispersion forces, as given by the DFT-D2 approach of Grimme [Grimme, S. J. Comp. Chem. 2006, 27, 1787], is reported. Dispersion corrections are calculated not only for the forces acting on the atoms, but also for the stresses on the unit cell. This permits a simultaneous optimization of all degrees of freedom. Benchmark results on a series of prototype systems are presented and compared to results obtained by other methods and experimental data. It is demonstrated that the computationally inexpensive DFT-D2 scheme yields reasonable predictions for the structure, bulk moduli, and cohesive energies of weakly bonded materials.

机译：DFT-PAW软件包VASP中复杂周期系统的完整结构优化技术的实现，包括单位晶胞的体积和形状以及原子的内部坐标，以及允许对伦敦色散力进行适当建模的校正，如Grimme的DFT-D2方法[Grimme，SJ Comp。化学2006，27，1787]。色散校正不仅针对作用在原子上的力进行计算，而且还针对单位晶格上的应力进行计算。这允许同时优化所有自由度。提出了一系列原型系统上的基准测试结果，并将其与其他方法和实验数据获得的结果进行了比较。结果表明，计算上不昂贵的DFT-D2方案对弱键合材料的结构，体积模量和内聚能产生了合理的预测。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2010年第43期|共11页
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Bu?ko T.; Hafner J.; Lebègue S.; ?ngyán J.G.;
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1. Improved description of the structure of molecular and layered crystals: Ab initio DFT calculations with van der Waals corrections [J] . Bu?ko T., Hafner J., Lebègue S., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2010,第43期

机译：改进了对分子晶体和层状晶体结构的描述：通过范德华校正进行的从头算DFT计算
2. Mobile metal adatoms on single layer, bilayer, and trilayer graphene: An ab initio DFT study with van der Waals corrections correlated with electron microscopy data [J] . T. P. Hardcastle, C. R. Seabourne, R. Zan, Physical review . 2013,第19期

机译：单层，双层和三层石墨烯上的可移动金属原子：从头算DFT研究，其范德华校正与电子显微镜数据相关
3. From Two- to Three-Dimensional van der Waals Layered Structures of Boron Crystals: An Ab Initio Study [J] . Dengfeng Li, QiQi Tang, Jia He, ACS Omega . 2019,第5期

机译：从二维到三维范德华硼晶体的层状结构：从头算研究
4. On electronic structure and geometry of MoX2 (X = S, Se, Te) and black phosphorus by ab initio Simulation with various van der waals corrections [C] . Yi-Chia Tsai, Yiming Li International Conference on Simulation of Semiconductor Processes and Devices . 2017

机译：从头开始进行MoD 2 （X = S，Se，Te）和黑磷的电子结构和几何形状的仿真，并进行各种范德华校正
5. Density Functional Calculations on Single Molecular (1D) and Van Der Waals Bi -Layered (2D) Magnets [D] . Alam, Md Shamsul. 2020

机译：单分子（1D）和van der WaaS的密度函数计算Bi-ledered（2D）磁铁
6. From Two- to Three-Dimensional van der Waals LayeredStructures of Boron Crystals: An Ab Initio Study [O] . Dengfeng Li, *, QiQi Tang, 2019

机译：从二维到三维范德华分层硼晶体的结构：从头算研究
7. Mobile metal adatoms on single layer, bilayer and trilayer graphene: an ab initio DFT study with van der Waals corrections correlated with electron microscopy data [O] . Hardcastle TP, Seabourne CR, Zan R, 2013

机译：单层，双层和三层石墨烯上的可移动金属原子：从头算DFT研究，范德华校正与电子显微镜数据相关

Improved description of the structure of molecular and layered crystals: Ab initio DFT calculations with van der Waals corrections

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