Polarizability and Charge Density Distribution in Crystalline Urea

机译：结晶尿素的极化性和充电密度分布

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The aim of this short paper is to document the performance of some one electron Hamiltonians like HF, LDA (S-VWN), GGA (PBE) and Hybrids (PBEO and B3LYP) in the calculation of the dielectric tensor elements of crystalline urea. Urea crystal has been chosen for two main reasons, first of all it represents a benchmark system for the discussion of linear and nonlinear optical properties of molecular crystals, then, in literature, there is a large variety of experimental and theoretical results to be compared with our calculations. The discussion is supported by electron density deformation maps that give a synoptic representation of the charge reorganization that takes act when passing from isolated molecules to the molecular crystal. The different behavior of the above mentioned Hamiltonians in the description of the electron density of the urea molecular crystal is also analyzed in terms of Born effective charges.

机译：本简要论文的目的是记录一些电子Hamiltonians，如HF，LDA（S-VWN），GGA（PBE）和杂种（PBEO和B3LYP）的表现，计算结晶尿素的介电张量元件。已经选择了尿素晶体的两个主要原因，首先表示用于讨论分子晶体线性和非线性光学性质的基准系统，然后，在文献中，存在大量的实验和理论结果与我们的计算。通过电子密度变形图支持讨论，其给出电荷重组的概要表示，当通过分离的分子到分子晶体时采取行为。在出生的有效电荷方面还分析了上述Hamiltonians在尿素分子晶体的电子密度描述中的不同行为。

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《International Conference of Computational Methods in Sciences and Engineering》|2014年||共4页
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Mauro Ferrero; Bartolomeo Civalleri; Michel Rerat;
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中图分类计量学;
关键词
urea; CPHF; periodic calculations; ab-initio; Gaussian basis sets;

机译：尿素;CPHF;定期计算;ab-initio;高斯基础集;

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专利

1. Extracting charge density distributions from diffraction data: a model study on urea [J] . de Vries RY., Tsirelson VG., Feil D. Acta Crystallographica, Section B. Structural Science . 2000,第1期

机译：从衍射数据中提取电荷密度分布：尿素的模型研究
2. Space charge distribution and crystalline structure in low density polyethylene (LDPE) blended with high density polyethylene (HDPE) [J] . Lin YJ, Du WC, Tu DM, Polymer international . 2005,第2期

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3. Neutron Charge Distribution and Charge Density Distributions in Lead Isotopes [J] . S. Haddad, S. Suleiman Acta physica Polonica, B. Particle Physics and Field Theory, Nuclear Physics, Theory of Relativity . 1999,第1期

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4. Polarizability and Charge Density Distribution in Crystalline Urea [C] . Mauro Ferrero, Bartolomeo Civalleri, Michel Rerat International Conference of Computational Methods in Sciences and Engineering . 2014

机译：结晶尿素的极化性和充电密度分布
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7. Extracting charge density distributions from diffraction data: a model study on urea [O] . de Vries R.Y., Feil D., Tsirelson V.G. 100

机译：从衍射数据中提取电荷密度分布：尿素的模型研究
8. Polarized Neutron Study of the Magnetization Density Distribution within a CoFe sub 2 O sub 4 Colloidal Particle (Magnetization Density in a Colloidal CoFe sub 2 O sub 4 Crystallite) [R] . Nunes, A. C., Majkrzak, C. F., Berkowitz, A. E. 1983

机译：CoFe sub 2 O sub 4胶体粒子内磁化密度分布的极化中子研究（胶体CoFe sub 2 O sub 4 Crystallite中的磁化密度）

Polarizability and Charge Density Distribution in Crystalline Urea

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