Accelerating Kohn‐Sham response theory using density fitting and the auxiliary‐density‐matrix method

Kumar Chandan; Fliegl Heike; Jensen Frank; Teale Andrew M.; Reine Simen; Kj?rgaard Thomas

摘要

Abstract >An extension of the formulation of the atomic‐orbital‐based response theory of Larsen et al., JCP 113, 8909 (2000) is presented. This new framework has been implemented in LSDalton and allows for the use of Kohn‐Sham density‐functional theory with approximate treatment of the Coulomb and Exchange contributions to the response equations via the popular resolution‐of‐the‐identity approximation as well as the auxiliary‐density matrix method (ADMM). We present benchmark calculations of ground‐state energies as well as the linear and quadratic response properties: vertical excitation energies, polarizabilities, and hyperpolarizabilities. The quality of these approximations in a range of basis sets is assessed against reference calculations in a large aug‐pcseg‐4 basis. Our results confirm that density fitting of the Coulomb contribution can be used without hesitation for all the studied properties. The ADMM treatment of exchange is shown to yield high accuracy for ground‐state and excitation energies, whereas for polarizabilities and hyperpolarizabilities the performance gain comes at a cost of accuracy. Excitation energies of a tetrameric model consisting of units of the P700 special pigment of photosystem I have been studied to demonstrate the applicability of the code for a large system. </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”> <title类型=“main”>抽象</ title> > RALSEN等人的原子轨道响应理论的制定的扩展。，JCP 113,8909（2000 ）被表达。这一新框架已在Lsdalton实施，并允许使用Kohn-Msh密度功能理论，通过流行的分辨率近似以及辅助以及辅助的近似处理库仑和对响应方程的交换贡献。 - 密度矩阵法（ADMM）。我们呈现地面能量的基准计算以及线性和二次响应特性：垂直励磁能量，偏光性和超积分。在一系列基础集中的这些近似值的质量被评估在大型Aug-PCSEG-4中的参考计算。我们的结果证实，可以毫不犹豫地使用库仑贡献的密度拟合，而不犹豫所有研究。交流的ADMM处理被证明是对地面和励磁能量的高精度，而对于偏光性和超积极性，性能增益以准确性的成本为代价。由P700 P700特殊颜料的单位的激励能量研究，我已经研究过我的P700特殊颜料，以证明代码为大型系统的适用性。</ p> </ abstract> </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16期</span><b style="margin: 0 2px;">|</b><span>共21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=Kumar Chandan&option=202" target="_blank" rel="nofollow">Kumar Chandan;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Fliegl Heike&option=202" target="_blank" rel="nofollow">Fliegl Heike;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Jensen Frank&option=202" target="_blank" rel="nofollow">Jensen Frank;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Teale Andrew M.&option=202" target="_blank" rel="nofollow">Teale Andrew M.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Reine Simen&option=202" target="_blank" rel="nofollow">Reine Simen;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Kj?rgaard Thomas&option=202" target="_blank" rel="nofollow">Kj?rgaard Thomas;</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 ChemistryHylleraas Centre for Quantum Molecular Sciences University of Oslo P.O. Box 1033N‐1315 Blindern Norway;</p> <p>Department of ChemistryHylleraas Centre for Quantum Molecular Sciences University of Oslo P.O. Box 1033N‐1315 Blindern Norway;</p> <p>Department of ChemistryAarhus University Langelandsgade 140DK‐8000 Aarhus C Denmark;</p> <p>Department of ChemistryHylleraas Centre for Quantum Molecular Sciences University of Oslo P.O. Box 1033N‐1315 Blindern Norway;</p> <p>Department of ChemistryHylleraas Centre for Quantum Molecular Sciences University of Oslo P.O. Box 1033N‐1315 Blindern Norway;</p> <p>Department of ChemistryqLEAP Center for Theoretical Chemistry Aarhus University Langelandsgade 140DK‐8000 Aarhus C Denmark;</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=ADMM&option=203" rel="nofollow">ADMM;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=density fitting&option=203" rel="nofollow">density fitting;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Kohn‐Sham DFT response theory&option=203" rel="nofollow">Kohn‐Sham DFT response theory;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=RI&option=203" rel="nofollow">RI;</a> </p> <div class="translation"> 机译：ADMM;密度配件;Kohn-Sham DFT响应理论;RI; </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/0704019755962.html">Accelerating Kohn‐Sham response theory using density fitting and the auxiliary‐density‐matrix method</a> 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