Accelerated pseudospectral basis in density functional calculations

机译：密度函数计算中加速伪谱法

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Abstract >Sum‐accelerated pseudospectral methods herein are used to describe the kinetic energy matrix within density functional theory descriptions of few‐atom systems. The resulting energies are compared to the conventional finite difference results. It is demonstrated that the sum‐acceleration allows for significantly improved scaling with respect to the grid step size and matrix bandwidth while maintaining a computational speed equivalent with that of the finite difference description. In addition, analytical expressions for the pseudopotential matrix elements are introduced to alleviate the eggbox effect—the dependence of the energy on the relative position of the atoms and grid points. </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> >本文的总和加速伪方法用于描述几个原子系统的密度泛函理论描述中的动能矩阵。将得到的能量与传统的有限差异结果进行比较。证明总和加速度允许相对于网格步长和矩阵带宽显着改善缩放，同时保持与有限差异描述的计算速度等同的计算速度。此外，引入了用于伪能矩阵元件的分析表达，以减轻蛋箱效应 - 能量对原子和网格点的相对位置的依赖性。</ 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13期</span><b style="margin: 0 2px;">|</b><span>共12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=Kidd Daniel&option=202" target="_blank" rel="nofollow">Kidd Daniel;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Pearson Bailey&option=202" target="_blank" rel="nofollow">Pearson Bailey;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Covington Cody&option=202" target="_blank" rel="nofollow">Covington Cody;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Varga Kálmán&option=202" target="_blank" rel="nofollow">Varga Kálmán;</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>Department of Physics and AstronomyVanderbilt UniversityNashville Tennessee 37235;</p> <p>Department of Physics and AstronomyVanderbilt UniversityNashville Tennessee 37235;</p> <p>Department of Physics and AstronomyVanderbilt UniversityNashville Tennessee 37235;</p> <p>Department of Physics and AstronomyVanderbilt UniversityNashville Tennessee 37235;</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=acceleration&option=203" rel="nofollow">acceleration;</a> <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=eggbox effect&option=203" rel="nofollow">eggbox effect;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=hydrocarbon&option=203" rel="nofollow">hydrocarbon;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=pseudospectral&option=203" rel="nofollow">pseudospectral;</a> </p> <div class="translation"> 机译：加速;密度泛函理论;蛋白效果;碳氢化合物;假谱; 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