Current development of noncollinear electronic structure theory

机译：非可口电子结构理论的当前发展

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Abstract >In this Perspective, we review recent developments in noncollinear electronic structure theory. After a brief historical overview of studies into broken symmetry wave functions, we show that noncollinear wave functions are necessary for studying spin and magnetic phenomena on account of spin‐symmetry breaking terms in the Hamiltonian. Recent developments applying noncollinear electronic structure theory to magnetization dynamics, spin dynamics, and spin‐orbit coupling in excited state properties are showcased. We also discuss some recent developments in noncollinear density functional theory. Finally, we comment on the future of noncollinear electronic structure theory. </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> >在此透视中，我们审查了非可折叠电子结构理论的最新发展。在简要历史概述研究破裂的对称波函数之后，我们表明，由于汉密尔顿人中的旋转对称打破术语，因此必须在研究旋转和磁性现象来研究非可折叠波函数。展示了激发态属性中的磁化动力学，自旋动力学和旋转轨道耦合的近期开发应用于磁化动力学，自旋动力学和旋转轨道耦合。我们还讨论了非可口密度函数理论的最新发展。最后，我们评论了非可折叠电子结构理论的未来。</ 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1期</span><b style="margin: 0 2px;">|</b><span>共6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=Goings Joshua J.&option=202" target="_blank" rel="nofollow">Goings Joshua J.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Egidi Franco&option=202" target="_blank" rel="nofollow">Egidi Franco;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Li Xiaosong&option=202" target="_blank" rel="nofollow">Li Xiaosong;</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 ChemistryUniversity of WashingtonSeattle Washington 98195;</p> <p>Department of ChemistryUniversity of WashingtonSeattle Washington 98195;</p> <p>Department of ChemistryUniversity of WashingtonSeattle Washington 98195;</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=noncollinear spin&option=203" rel="nofollow">noncollinear spin;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=relativistic electronic structure theory&option=203" rel="nofollow">relativistic electronic structure theory;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=symmetry breaking&option=203" rel="nofollow">symmetry breaking;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=time‐dependent electronic structure theory&option=203" rel="nofollow">time‐dependent electronic structure theory;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=two‐component method&option=203" rel="nofollow">two‐component method;</a> </p> <div class="translation"> 机译：非可折叠旋转;相对论电子结构理论;对称性断裂;时间依赖的电子结构理论;双组分法; 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