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[資源]
【分享】Calculation of Ideal strength by ab initio DFT
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采用第一性原理計算力學(xué)性質(zhì)一直僅限于彈性常數(shù)等近于平衡的物性的計算。最近關(guān)于理想強度的計算得到了進一步的發(fā)展，比如說以下參考文獻 （最近，只要配合晶體學(xué)投影或者重新定義晶體取向方法，各向異性的力學(xué)強度可以很方便的計算出來）。本人覺得大家可能會對其感興趣。 Ideal Shear Strengths of fcc Aluminum and Copper D. Roundy, C. R. Krenn, Marvin L. Cohen, and J. W. Morris Physical Review Letters 82 2713 (1999) The ideal strength of tungsten [Inspec] D. Roundy, C. R. Krenn, Marvin L. Cohen, and J. W. Morris Philos. Mag. A 81, 1725 (2001). Zhang, R. F., Sheng, S. H. and Veprek, S. (2007): Mechanical strengths of silicon nitrides studied by ab initio calculations, Appl. Phys. Lett. 90, 191903. Zhang, R. F., Sheng, S. H. and Veprek, S. (2007): First principles studies of ideal strength and bonding nature of AlN polymorphs in comparison to TiN, Appl. Phys. Lett. 91, 031906. [ Last edited by wuchenwf on 2009-6-13 at 23:03 ] |
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zeoliters(金幣+1,VIP+0):謝謝討論！ 10-21 19:59
zeoliters(金幣+1,VIP+0):謝謝討論！ 10-21 19:59
| 我也正在做這方面的工作，但是計算結(jié)果不對。主要是晶體學(xué)投影或者重新定義晶體取向方法不太明白，不知道可否提供些資料看看，謝謝！郵箱是ejzhao@ciac.jl.cn |
3樓2008-12-20 20:01:54
2樓2008-12-20 17:51:14
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DFT 是密度泛函理論，不知樓上的想闡明什么 如下摘自http://en.wikipedia.org/wiki/Computational_chemistry Density functional theory (DFT) methods are often considered to be ab initio methods for determining the molecular electronic structure, even though many of the most common functionals use parameters derived from empirical data, or from more complex calculations. In DFT, the total energy is expressed in terms of the total one-electron density rather than the wave function. 下面是ab initio 的介紹 From Wikipedia, the free encyclopedia 參照http://en.wikipedia.org/wiki/Ab_initio_quantum_chemistry_methods The Latin term ab initio means from the beginning and is used in several contexts， Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry.[1] The term ab initio indicates that the calculation is from first principles and that no empirical data is used. Robert Parr claims in an interview that the term was first used in a letter to him by David Craig and was put into the manuscript of their paper on the excited states of benzene published in 1950.[2] [3] The simplest type of ab initio electronic structure calculation is the Hartree–Fock (HF) scheme, in which the instantaneous Coulombic electron-electron repulsion is not specifically taken into account. [ Last edited by zrfssh on 2009-10-21 at 22:48 ] |
13樓2009-10-21 22:42:33
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zeoliters(金幣+1,VIP+0):謝謝回帖討論！ 10-22 19:52
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原來如此。多謝。其實在網(wǎng)上隨便一查，就能見到ab initio density functional theory ， 比如 負責(zé)VASP 的Prof. Jürgen Hafner 也使用Ab-initio simulations of materials using VASP: Density-functional theory and beyond。2008年的綜述。 [ Last edited by zrfssh on 2009-10-22 at 14:27 ] |
15樓2009-10-22 14:22:24
16樓2009-10-23 02:51:40
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關(guān)于術(shù)語（比如ab initio）的應(yīng)用有時確實令人為難。在計算化學(xué)領(lǐng)域，對于如何區(qū)分ab initio，first principles 和density functional theory 的討論確實很多，不同觀點也很明顯。 比如Prof. Hafner 研究組(VASP） 就將Hartree-Fock看作一種DFT 參照Hafner, J. J Comput Chem 2008, 29, 2044.， ...the implementation of various DFT functionals [local-density approximation (LDA), generalized gradient approximation (GGA), meta-GGA, hybrid functional mixing DFT, and exact (Hartree-Fock) exchange] and post-DFT approaches [DFT + U for strong electronic correlations ... 其文章廣泛使用ab initio ...However, even with the radical simplification introduced by DFT, ab initio calculations for solids were restricted, for a long time, to simple systems with small unit cells... ...VASP is a plane-wave code for ab-initio density-functional calculations... 而M C Prof. Payne (CASTEP) 對區(qū)別很明確J. Phys.: Condens. Matter 14 (2002) 2717–2744）， ..First-principles simulation, meaning density-functional theory calculations with plane waves and pseudopotentials, has become a prized technique in condensed-matter theory... 詳細介紹參照各自的文章。本人不敢妄加判斷誰對誰錯，這里貼出各自不同觀點供大家參考，根據(jù)情況還是自己判斷吧  [ Last edited by zrfssh on 2009-10-23 at 17:10 ] |
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