Influence of the exchange screening parameter on the performance of screened hybrid functionals

Krukau AV; Vydrov OA; Izmaylov AF; Scuseria GE

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Influence of the exchange screening parameter on the performance of screened hybrid functionals

机译：交换筛选参数对筛选的混合功能性能的影响

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This work reexamines the effect of the exchange screening parameter omega on the performance of the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid functional. We show that variation of the screening parameter influences solid band gaps the most. Other properties such as molecular thermochemistry or lattice constants of solids change little with omega. We recommend a new version of HSE with the screening parameter omega=0.11 bohr(-1) for further use. Compared to the original implementation, the new parametrization yields better thermochemical results and preserves the good accuracy for band gaps and lattice constants in solids. (c) 2006 American Institute of Physics.

机译：这项工作重新检查了交换筛选参数ω对Heyd-Scuseria-Ernzerhof（HSE）筛选的杂种功能的性能的影响。我们表明，筛选参数的变化对固体带隙的影响最大。诸如分子热化学或固体的晶格常数之类的其他特性随Ω变化很小。我们建议使用筛选参数为omega = 0.11 bohr（-1）的HSE新版本，以供进一步使用。与原始实现相比，新的参数化可产生更好的热化学结果，并保留固体中带隙和晶格常数的良好准确性。（c）2006年美国物理研究所。

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来源
《The Journal of Chemical Physics》 |2006年第22期|共5页
作者
Krukau AV; Vydrov OA; Izmaylov AF; Scuseria GE;
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正文语种 eng
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GENERALIZED GRADIENT APPROXIMATION; BAND-GAPS; ENERGIES; MODEL;

机译：广义梯度逼近;带隙;能量;模型;

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1. Influence of the exchange screening parameter on the performance of screened hybrid functionals [J] . Krukau AV, Vydrov OA, Izmaylov AF, The Journal of Chemical Physics . 2006,第22期

机译：交换筛选参数对筛选的混合功能性能的影响
2. Influence of the exchange screening parameter on the performance of screened hybrid functionals [J] . Aliaksandr V.Krukau, Oleg A.Vydrov, Artur F.Izmaylov The Journal of Chemical Physics . 2006,第22期

机译：交换筛选参数对筛选的混合功能性能的影响
3. Screened hybrid functional applied to 3d~0 → 3d~8 transition-metal perovskites LaMO_3 (M = Sc-Cu): Influence of the exchange mixing parameter on the structural, electronic, and magnetic properties [J] . Jiangang He, Cesare Franchini Physical review . 2012,第23期

机译：应用于3d〜0→3d〜8过渡金属钙钛矿LaMO_3（M = Sc-Cu）的筛选杂化功能：交换混合参数对结构，电子和磁性的影响
4. Parameter Screening for the Important Factors Influencing the As(V) Adsorption Using a Plackett–Burman Design [C] . Nusavadee Pojananukij, Kitirote Wantala, Sutasinee Neramittagapong, KKU International Engineering Conference . 2014

机译：使用Plackett-Burman设计的影响AS（V）吸附的重要因素的参数筛选
5. Impact of protocol changes in Michigan newborn screening for congenital hypothyroidism on screening performance metrics. [D] . Korzeniewski, Steven J. 2011

机译：密歇根州先天性甲状腺功能减退症新生儿筛查中方案变化对筛查性能指标的影响。
6. Self-consistent generalized Kohn-Sham local hybrid functionals of screened exchange: Combining local and range-separated hybridization [O] . Benjamin G. Janesko, Aliaksandr V. Krukau, Gustavo E. Scuseria -1

机译：筛选交换的自洽广义Kohn-Sham本地混合功能：结合本地和范围分隔的杂交
7. Screened hybrid functional applied to 3d^0-->3d^8 transition-metal perovskites LaMO3 (M=Sc-Cu): influence of the exchange mixing parameter on the structural, electronic and magnetic properties [O] . He, Jangang, Franchini, Cesare 2012

机译：筛选的混合功能应用于3d ^ 0 - > 3d ^ 8过渡金属钙钛矿LamO3（m = sc-Cu）：交换混合参数对其影响结构，电子和磁性

Influence of the exchange screening parameter on the performance of screened hybrid functionals

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