The Liu‐Parr power series expansion of the Pauli kinetic energy functional with the incorporation of shell‐inducing traits: Atoms

Lude?a Eduardo V.; Salazar Edison X.; Cornejo Mauricio H.; Arroyo Darío E.; Karasiev Valentin V.

摘要

Abstract > An approximate expression for the Pauli kinetic energy functional T <sub>p</sub> is advanced in terms of the Liu‐Parr expansion [S. Liu, R.G. Parr, Phys. Rev. A 1997 , 55 , 1792] which involves a power series of the one‐electron density. We use this explicit functional for T <sub>p</sub> to compute the value of the noninteracting kinetic energy functional T <sub>s</sub> of 34 atoms, from Li to Kr (and their positive and negative monoions). In particular, we examine the effect that a shell‐by‐shell mean‐square optimization of the expansion coefficients has on the kinetic energy values and explore the effect that the size of the expansion, given by the parameter n , has on the accuracy of the approximation. The results yield a mean absolute percent error <mat:math display="inline" altimg="urn:x-wiley:00207608:media:qua25601:qua25601-math-0001" wiley:location="equation/qua25601-math-0001.png"> <mat:mrow> <mat:msub> <mat:mo>Δ</mat:mo> <mat:mrow> <mat:mtext>abs</mat:mtext> </mat:mrow> </mat:msub> <mat:mo>=</mat:mo> <mat:mo stretchy="false">(</mat:mo> <mat:mn>1</mat:mn> <mat:mo>/</mat:mo> <mat:mi>N</mat:mi> <mat:mo stretchy="false">)</mat:mo> <mat:mstyle displaystyle="false"> <mat:msubsup> <mat:mo>∑</mat:mo> <mat:mrow> <mat:mi>i</mat:mi> <mat:mo>=</mat:mo> <mat:mn>1</mat:mn> </mat:mrow> <mat:mi>N</mat:mi> </mat:msubsup> <mat:m </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> > Pauli动能功能的近似表达式 t </ i> <sub> p </ sub>在Liu-Parr扩张方面提出[S.刘，R.G. parr， phy。 Rev.A </ i> 1997 </ b>， 55 </ i>，1792]，涉及一个电子密度的功率系列。我们使用这种显式功能对于 t </ i> <sub> p </ sub>来计算非交互式动能功能的值 t </ i> <sub> s </ sub>为34原子，来自li到kr（及其正面和阴性单滴）。特别地，我们研究了膨胀系数对动力能值的壳壳均方优化的效果，并探讨了由参数 n </ i给出的扩展尺寸的效果>，具有近似的准确性。结果产生平均绝对百分比误差<mat：数学显示=“内联”Altimg =“URN：X-Wiley：00207608：媒体：Qua25601：Qua25601-Math-0001”Wiley：Location =“等式/ Qua25601-Math-0001 .png“> <mat：mrow> <mat：msub> <mat：mo>Δ</ mat：mo> <mat：mrow> <mat：mtext> abs </ mat：mtext> </ mat：mrow> < / mas：msub> <mat：mo> = </ mat：mo> <mat：mo弹力=“假”>（</ mo：mo> <mat：mn> 1 </ mat：mn> <mat：mo > / </ mat：mo> <mat：mi> n </ mat：mi> <mat：mo stractry =“假”>）</ mat：mo> <mat：mstyle displaystyle =“false”> <mat： msubsup> <mo：mo>σ</ mat：mo> <mat：mrow> <mat：mi> i </ mat：mi> <mat：mo> = </ mat：mo> <mat：mn> 1 < / MAT：Mn> </ MAT：MROW> <MAT：MI> N </ MAT：MI> </ MAT：MSUBSUP> <MAT：M </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15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=Lude?a Eduardo V.&option=202" target="_blank" rel="nofollow">Lude?a Eduardo V.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Salazar Edison X.&option=202" target="_blank" rel="nofollow">Salazar Edison X.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Cornejo Mauricio H.&option=202" target="_blank" rel="nofollow">Cornejo Mauricio H.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Arroyo Darío E.&option=202" target="_blank" rel="nofollow">Arroyo Darío E.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Karasiev Valentin V.&option=202" target="_blank" rel="nofollow">Karasiev Valentin V.;</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>Center of Nanotechnology Research and Development (CIDNA) Escuela Superior Politécnica del Litoral ESPOL Km 30.5 vía Perimetral Campus Gustavo GalindoGuayaquil Ecuador;</p> <p>Theoretical Chemistry Zernike Institute for Advanced Materials University of Groningen Nijenborgh 49747 AG Groningen The Netherlands;</p> <p>Center of Nanotechnology Research and Development (CIDNA) Escuela Superior Politécnica del Litoral ESPOL Km 30.5 vía Perimetral Campus Gustavo GalindoGuayaquil Ecuador;</p> <p>Center of Nanotechnology Research and Development (CIDNA) Escuela Superior Politécnica del Litoral ESPOL Km 30.5 vía Perimetral Campus Gustavo GalindoGuayaquil Ecuador;</p> <p>Laboratory for Laser Energetics University of Rochester 250 E. River RoadRochester New York 14623 USA;</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=density functional theory&option=203" rel="nofollow">density functional theory;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=enhancement factor&option=203" rel="nofollow">enhancement factor;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=kinetic energy functional&option=203" rel="nofollow">kinetic energy functional;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Kohn‐Sham&option=203" rel="nofollow">Kohn‐Sham;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Pauli functional&option=203" rel="nofollow">Pauli functional;</a> </p> <div class="translation"> 机译：密度函数理论;增强因子;动能功能;Kohn-sham;Pauli功能; </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/0704019755737.html">The Liu‐Parr power series expansion of the Pauli kinetic energy functional with the incorporation of shell‐inducing traits: Atoms</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Lude?a Eduardo V.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Lude?a Eduardo V.,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Salazar Edison X.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Salazar Edison X.,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Cornejo Mauricio H.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Cornejo Mauricio H.,</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：刘 - Parr功率系列扩大了Pauli动能功能，掺入壳诱导性状：原子</span> </p> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/070401210294.html">Incipient manifestation of the shell structure of atoms within the WDA model for the exchange and kinetic energy density functionals</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=M. 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