<div dir="ltr">Certainly it can, I also tried this method before. <div>But I need to add the potential derived from finite element method, which is naturally discrete value. 在 2019年3月18日星期一 UTC+8下午4:31:08，jgh写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi yes, you can do that for non-periodic cases. However, I don't see any good reason to do it. The code gives you the possibility for an analytic solution. regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="mzEagFbwCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="mzEagFbwCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="mzEagFbwCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: "Tianshu Jiang in Beijing" Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="mzEagFbwCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 03/17/2019 04:17PM Subject: Re: [CP2K:11428] Electron Dipole Approximation Calculation Hi, jgh I know that external potential can be added to simulating system by declaring section &READ_FROM_CUBE and specify a potential file. Can electric dipole term be added into the Hamiltonian just like this ? I can write a script to compute the value of $ E \cdot moment $ on cube grid and then add it into CP2K. Does this feasible ? Expect your reply ! 在 2019年3月17日星期日 UTC+8下午9:16:10，jgh写道：Hi you can add an electric field to the Hamiltonian for isolated molecules using the EFIELD section within the DFT section. For periodic calculation you add a periodic field using the Berry phase formalism with the PERIODIC_EFIELD section. best regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a>hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a>cp...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a>cp...@googlegroups.com</a>> From: "Tianshu Jiang in Beijing" Sent by: <a>cp...@googlegroups.com</a> Date: 03/17/2019 09:44AM Subject: [CP2K:11426] Electron Dipole Approximation Calculation Hello, every developer and user in CP2K community ! Does anyone know how to achieve electron dipole approximation calculation in CP2K ? I am a student major in computational mathematics. Now I want to simulate light-matter interaction using Schrodinger-Maxwell system with electron dipole approximation. Interaction term E \cdot x can be added into Hamiltonian directly. If I use DFT to simulate quantum system. How should I add the interaction term into CP2K. Does there exists some tutorial example to refer ? I will appreciate for your help. -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a>cp2k+...@googlegroups.com</a>. To post to this group, send email to <a>cp...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/group/cp2k</a>. 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Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/optout</a>. </blockquote></div></div>