Nonadditive kinetic potentials from inverted Kohn–Sham problem

机译：来自倒置的Kohn-MANM问题的非资金动力学电位

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Abstract >The nonadditive kinetic potential is a key element in density‐dependent embedding methods. The correspondence between the ground‐state density and the total effective Kohn–Sham potential provides the basis for various methods to construct the nonadditive kinetic potential for any pair of electron densities. Several research groups used numerical or analytical inversion procedures to explore this strategy which overcomes the failures of known explicit density functional approximations. The numerical inversions, however, apply additional approximations/simplifications. The relations known for the exact quantities cannot be assumed to hold for quantities obtained in numerical inversions. The exact relations are discussed with special emphasis on such issues as: the admissibility of the densities for which the potential is constructed, the choice of densities to be used as independent variables, self‐consistency between the potentials and observables calculated using the embedded wavefunction, and so forth. The review focuses on how these issues are treated in practice. The review is supplemented with the analysis of the inverted potentials for weakly overlapping pairs of electron densities—the case not studied previously. </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> >非资达动态电位是密度依赖性嵌入方法的关键元素。地态密度与总有效KOHN-SHAM潜力之间的对应关系为各种方法提供了一种构建任何对电子密度的非资脂动力学电位的基础。几个研究组使用了数值或分析反演程序来探讨了克服了已知的显式密度函数近似的故障的这种策略。然而，数值逆向应用附加近似/简化。不能假设为确切数量所知的关系以保持在数值逆转中获得的量。确切的关系讨论了特别强调这些问题，因为：构建潜力的密度的可否受理，可以使用作为独立变量的密度，电位与使用嵌入式波浪功能计算的可观察者之间的自我一致性，等等。审查重点是如何在实践中对待这些问题。审查补充了分析弱重叠电子密度对的倒置电位 - 此前未研究的情况。</ 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1期</span><b style="margin: 0 2px;">|</b><span>共18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=Banafsheh Mojdeh&option=202" target="_blank" rel="nofollow">Banafsheh Mojdeh;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Adam Wesolowski Tomasz&option=202" target="_blank" rel="nofollow">Adam Wesolowski Tomasz;</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 Physical Chemistry30 Quai Ernest‐Ansermet1211 Genève Switzerland;</p> <p>Department of Physical Chemistry30 Quai Ernest‐Ansermet1211 Genève Switzerland;</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 embedding&option=203" rel="nofollow">density embedding;</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=electron density overlap&option=203" rel="nofollow">electron density overlap;</a> </p> <div class="translation"> 机译：密度嵌入;密度函数理论;电子密度重叠; 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