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An orbital localization criterion based on the topological analysis of the electron localization function at correlated level

机译:基于相关水平的电子定位函数拓扑分析的轨道定位标准

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Abstract >This work describes a procedure for localizing orbitals based on the topological analysis of the electron localization function at correlated level. The decomposition of the overlap matrix according to the partitioning of the three dimensional physical space into basins provided by that function allows us to define a localization index to be maximized using isopycnic orbital transformations. The localization algorithm has been computationally implemented and its efficiency tested on selected molecular systems at equilibrium, stretched, and twisted geometries. We report results which allow to analyze the influence of the correlated and uncorrelated treatments on the orbital localization. </abstract> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> <div class="translation abstracttxt"> <span class="zhankaihshouqi fivelineshidden" id="abstract"> <span>机译:</span><Abstract Type =“main”> <标题类型=“main”>抽象</ title> >本工作描述了基于相关电平的电子定位函数的拓扑分析来定位轨道的过程。 根据该功能提供的三维物理空间的划分的重叠矩阵的分解允许我们定义使用等式轨道转换来定义要最大化的定位指数。 本地化算法已经在计算上实施,其在平衡,拉伸和扭曲几何形状的所选分子系统上测试的效率。 我们报告结果,允许分析相关和不相关治疗对轨道定位的影响。</ p> </摘要> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> </div> <div class="record"> <h2 class="all_title" id="enpatent33" >著录项</h2> <ul> <li> <span class="lefttit">来源</span> <div style="width: 86%;vertical-align: text-top;display: inline-block;"> <a href='/journal-foreign-21753/'>《International Journal of Quantum Chemistry》</a> <b style="margin: 0 2px;">|</b><span>2018年第14期</span><b style="margin: 0 2px;">|</b><span>共14页</span> </div> </li> <li> <div class="author"> <span class="lefttit">作者</span> <p id="fAuthorthree" class="threelineshidden zhankaihshouqi"> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Alcoba Diego R.&option=202" target="_blank" rel="nofollow">Alcoba Diego R.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=O?a Ofelia B.&option=202" target="_blank" rel="nofollow">O?a Ofelia B.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Torre Alicia&option=202" target="_blank" rel="nofollow">Torre Alicia;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Lain Luis&option=202" target="_blank" rel="nofollow">Lain Luis;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Tiznado William&option=202" target="_blank" rel="nofollow">Tiznado William;</a> </p> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zkzz" style="display: none;">展开▼</span> </div> </li> <li> <div style="display: flex;"> <span class="lefttit">作者单位</span> <div style="position: relative;margin-left: 3px;max-width: 639px;"> <div class="threelineshidden zhankaihshouqi" id="fOrgthree"> <p>Departamento de FísicaFacultad de Ciencias Exactas y Naturales Universidad de Buenos Aires. Ciudad Universitaria1428 Buenos Aires Argentina;</p> <p>Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas Universidad Nacional de La Plata CCT La Plata Consejo Nacional de Investigaciones Científicas y Técnicas. Diag. 113 y 64 (S/N) Sucursal 4 CC 161900 La Plata Argentina;</p> <p>Departamento de Química FísicaFacultad de Ciencia y Tecnología Universidad del País Vasco Apdo. 644E‐48080 Bilbao Spain;</p> <p>Departamento de Química FísicaFacultad de Ciencia y Tecnología Universidad del País Vasco Apdo. 644E‐48080 Bilbao Spain;</p> <p>Departamento de Ciencias QuímicasFacultad de Ciencias Exactas Universidad Andres Bello. Av. República 275Santiago Chile;</p> </div> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zhdw" style="display: none;">展开▼</span> </div> </div> </li> <li > <span class="lefttit">收录信息</span> <span style="width: 86%;vertical-align: text-top;display: inline-block;"></span> </li> <li> <span class="lefttit">原文格式</span> <span>PDF</span> </li> <li> <span class="lefttit">正文语种</span> <span>eng</span> </li> <li> <span class="lefttit">中图分类</span> <span><a href="https://www.zhangqiaokeyan.com/clc/1186.html" title="物理化学(理论化学)、化学物理学">物理化学(理论化学)、化学物理学;</a></span> </li> <li class="antistop"> <span class="lefttit">关键词</span> <p style="width: 86%;vertical-align: text-top;"> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=electron localization function&option=203" rel="nofollow">electron localization function;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=isopycnic transformation&option=203" rel="nofollow">isopycnic transformation;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=orbital localization criterion&option=203" rel="nofollow">orbital localization criterion;</a> </p> <div class="translation"> 机译:电子定位功能;等式转型;轨道本地化标准; </div> </li> </ul> </div> </div> <div class="literature cardcommon"> <div class="similarity "> <h3 class="all_title" id="enpatent66">相似文献</h3> <div class="similaritytab clearfix"> <ul> <li class="active" >外文文献</li> <li >中文文献</li> <li >专利</li> </ul> </div> <div class="similarity_details"> <ul > <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704019755778.html">An orbital localization criterion based on the topological analysis of the electron localization function at correlated level</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Alcoba Diego R.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Alcoba Diego R.,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=O?a Ofelia B.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">O?a Ofelia B.,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Torre Alicia&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Torre Alicia,</a> <a href="/journal-foreign-21753/" target="_blank" rel="nofollow" class="tuijian_authcolor">International Journal of Quantum Chemistry .</a> <span>2018</span><span>,第14期</span> </span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译:基于相关水平的电子定位函数拓扑分析的轨道定位标准</span> </p> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704019176850.html">Orbital Localization Criterion as a Complementary Tool in the Bonding Analysis by Means of Electron Localization Function: Study of the Si_n(BH)_(5?n)~(2?) 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href="/patent-detail/061204524880.html">一种基于电磁时间反演的传递函数相关性的传输线及网络故障定位方法</a> <b>[P]</b> . <span> 中国专利: CN111313932B </span> <span> . 2021.07.13</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/061203895258.html">基于信号相关函数特性反馈进行定位的方法和装置</a> <b>[P]</b> . <span> 中国专利: CN107925980B </span> <span> . 2020.08.21</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130426797854.html">Computer-based landmark e.g. polygonal framed plane section, selection method for localization of robot, involves selecting partial quantity of landmarks if quality criterion meets preset criterion with respect to high quality of estimation</a> <b>[P]</b> . <span> 外国专利: <!-- 德国专利: --> DE102008057139A1 </span> <span> . 2009-11-12</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> 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<b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130436649269.html">Facial feature analysis system for mobile wheelchair, has camera generating non-invasive control signals from face expression, and face localization main module calculating face localization of user based on holistic face module</a> <b>[P]</b> . <span> 外国专利: <!-- 德国专利: --> DE102004059482A1 </span> <span> . 2006-06-14</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译:一种用于移动轮椅的面部特征分析系统,具有摄像头,该摄像头从面部表情生成非侵入性控制信号,并且面部定位主模块基于整体面部模块计算用户的面部定位 </span> </p> </li> </ul> </div> </div> </div> <div class="theme cardcommon" style="overflow: auto;display:none"> <h3 class="all_title" id="enpatent55">相关主题</h3> <ul id="subject"> </ul> </div> </div> </div> </div> <div class="right rightcon"> <div class="details_img cardcommon clearfix" style="margin-bottom: 10px;display:none;" > </div> </div> </div> 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