中国物理B ›› 2005, Vol. 14 ›› Issue (12): 2585-2589.doi: 10.1088/1009-1963/14/12/033

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Vibrational analysis of L-serine using the density functional theory

张鹏1, 徐昌业2, 韩圣浩2, 张英3, 殷雯4, 李济晨5   

  1. (1)c;State Key Laboratory of Magnetism, Institute of Physics,Chinese Academy of Sciences, Beijing 100080, China; (2)School of Physics and Microelectronics, National Key Laboratory of Crystal Materials,Shandong University, Jinan 250100}, China; (3)School of Physics and Microelectronics, National Key Laboratory of Crystal Materials,Shandong University, Jinan 250100}, China;State Key Laboratory of Magnetism, Institute of Physics,Chinese Academy of Sciences, Beijing 100080, China; (4)State Key Laboratory of Magnetism, Institute of Physics,Chinese Academy of Sciences, Beijing 100080, China; (5)State Key Laboratory of Magnetism, Institute of Physics,Chinese Academy of Sciences, Beijing 100080, China;Department of Physics, The University of Manchester,Manchester M 60 1 QD, UK
  • 收稿日期:2005-08-10 修回日期:2005-08-18 出版日期:2005-12-20 发布日期:2005-12-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 10228511) and the State Key Development Program for Basic Research of China (Grant No 001CB610504).

Vibrational analysis of L-serine using the density functional theory

Zhang Ying (张英)ab, Yin Wen (殷雯)b, Zhang Peng (张鹏)ab, Xu Chang-Ye (徐昌业)a, Han Sheng-Hao (韩圣浩)a, Li Ji-Chen (李济晨)bc   

  1. a School of Physics and Microelectronics, National Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China; b State Key Laboratory of Magnetism, Institute of Physics, Chinese Academy of Sciences, Beijing 100080, China; c Department of Physics, The University of Manchester, Manchester M 60 1 QD, UK
  • Received:2005-08-10 Revised:2005-08-18 Online:2005-12-20 Published:2005-12-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 10228511) and the State Key Development Program for Basic Research of China (Grant No 001CB610504).

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摘要： In this paper, we present a computational study of L-serine using ab initio molecular dynamics simulation based on density functional theory (DFT) within the ultrasoft pseudopotentials and generalized-gradient approximation. Taking into account the intermolecular interactions, we can indeed simulate the features of the experimental results very well for L-serine zwitterions in its solid state. The vibrational spectrum of L-serine performed by DFT was in excellent agreement with our previous inelastic incoherent neutron scattering spectra measured at 20K for L-serine in the 10--200meV region on HET spectrometers at ISIS, Rutherford Appleton Laboratory.

关键词: density functional theory, molecular dynamics, inelastic incoherent neutron scattering

Abstract: In this paper, we present a computational study of L-serine using ab initio molecular dynamics simulation based on density functional theory (DFT) within the ultrasoft pseudopotentials and generalized-gradient approximation. Taking into account the intermolecular interactions, we can indeed simulate the features of the experimental results very well for L-serine zwitterions in its solid state. The vibrational spectrum of L-serine performed by DFT was in excellent agreement with our previous inelastic incoherent neutron scattering spectra measured at 20K for L-serine in the 10--200meV region on HET spectrometers at ISIS, Rutherford Appleton Laboratory.

Key words: density functional theory, molecular dynamics, inelastic incoherent neutron scattering

中图分类号:  (Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)

  • 71.15.Pd
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.15.Dx (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction))