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<div>Dear Dr. Oliviero Andreussi, and the Team of ‘Environ’,</div><div><br></div><div>I am interested in your solvent model based on continuum approximation,</div><div>and I will use the Environ package for my research.</div><div><br></div><div>Now, I am developing another solvent theory for the Quantum ESPRESSO.</div><div>The solvent theory is the 3D-RISM-SCF ( 3 Dimensional Reference Interaction Site</div><div>Model coupled with SCF ). The 3D-RISM-SCF treats solvent molecules as</div><div>classical force field, and optimizes statistical distributions of solvents directly.</div><div>You can checkout the source code of the 3D-RISM-SCF, from the URL:</div><div><br></div><div> <a href="http://qeforge.qe-forge.org/svn/q-e/branches/espresso-3drismscf">http://qeforge.qe-forge.org/svn/q-e/branches/espresso-3drismscf</a> .</div><div><br></div><div>Also, you can compile and execute calculations.</div><div><br></div><div>For a benchmark of the 3D-RISM-SCF,<br></div><div>I would like for you to allow me to use the ‘TestSet’ composed of 240 molecules,</div><div>which is released at the URL:</div><div><br></div><div> <a href="http://qe-forge.org/gf/download/frsrelease/186/763/TestSet-0.1.tgz" target="_parent">http://qe-forge.org/gf/download/frsrelease/186/763/TestSet-0.1.tgz</a> .</div><div><br></div><div>I will publish papers before long, to complete details of the implimention</div><div>and results of benchmarks.</div><div><br></div><div>Regards,</div><div>Satomichi Nishihara<br></div><div><br></div><div><br></div><div style="padding-top: 5px; border-top-color: rgb(229, 229, 229); border-top-width: 1px; border-top-style: solid;"><div><font face=" 'Meiryo', 'Calibri', 'Segoe UI', 'Microsoft YaHei UI', 'Microsoft JhengHei UI', 'Malgun Gothic', 'sans-serif'" style='line-height: 15pt; letter-spacing: 0.02em; font-family: "Meiryo", "Calibri", "Segoe UI", "Microsoft YaHei UI", "Microsoft JhengHei UI", "Malgun Gothic", "sans-serif"; font-size: 12pt;'><b>差出人:</b> <a href="mailto:oliviero.andreussi@usi.ch" target="_parent">Oliviero Andreussi</a><br><b>送信日時:</b> 2015年5月6日 水曜日 17:49<br><b>宛先:</b> <a href="mailto:Pw_forum@pwscf.org" target="_parent">Pw_forum@pwscf.org</a></font></div></div><div><br></div><div dir=""><div id="readingPaneBodyContent">Dear users of Quantum-ESPRESSO,<br><br>In the past years and together with other researchers and developers of <br>QE (Nicola Marzari, Ismaila Dabo, Iurii Timrov and others) I have been <br>developing a module, interfaced with PW and other programs of the QE <br>distribution, aimed at describing the effects of external environments, <br>treated as classical continuum bodies, on first-principles systems. This <br>email is to advertise the first public release of this module <br>http://qe-forge.org/gf/project/electroemb/frs/, with more information <br>available on the project website: www.quantum-environ.org<br><br>The main feature of the module, named Environ, is the possibility to <br>include in the Hamiltonian of the system the electrostatic effects of a <br>continuum dielectric solvent, similarly to what is commonly done in the <br>quantum-chemistry literature by approaches such as the Polarizable <br>Continuum Model (PCM) or COSMO. Similarly to these methods, the <br>continuum approximation allows to introduce environment (solvent) <br>effects in a computationally inexpensive way, with the final cost of the <br>calculation being only slightly higher than a calculation in vacuum. <br>Contrary to those methods, our approach has a natural definition of the <br>boundary between the quantum-mechanical and the continuum region, based <br>on the work of Fattebert and Gygi (2002, 2003), Scherlis et al (2006) <br>and our own (2012, 2013), which adapts self-consistently to the <br>electronic density of the system and relies on a much limited number of <br>numerical parameters: from this the acronym SCCS, self-consistent <br>continuum solvation, that identifies the solvation model at the core of <br>Environ.<br><br>SCCS is ideally suited for periodic and partially periodic (slab, wires) <br>systems (Andreussi 2014) and, being interfaced with PW, allows to treat <br>metallic systems and to perform molecular dynamics simulations. In <br>addition to PW, also the NEB code, for the calculation of reaction <br>paths, and the TDDFpT code, for the calculation of optical spectra, can <br>be used with Environ, the latter thanks to the work of Iurii Timrov and <br>Stefano Baroni (Timrov 2015). Extensions to interface Environ with the <br>CP code are in progress.<br><br>A few applications of the module have already appeared in the <br>literature, a full bibliography is available on the website homepage. <br>Basic instructions on installation of the module and on performing <br>simulations with it are also available in the documentation section of <br>the webpage http://www.quantum-environment.org/documentation.html and I <br>would be more than happy to clarify any doubt and provide support, in <br>case those information were insufficient.<br><br>Best regards,<br><br>Oliviero Andreussi<br><br>Senior Postdoctoral Associate<br>Universita' della Svizzera Italiana<br>Lugano, Switzerland<br><br>References:<br>J. L. Fattebert and F. Gygi, J. Comput. Chem. 23, 662 (2002).<br>J. L. Fattebert and F. Gygi, Int. J. Quantum Chem. 93, 139 (2003).<br>D. A. Scherlis, J. L. Fattebert, F. Gygi, M. Cococcioni, and N. Marzari, <br>J. Chem. Phys. 124, 074103 (2006).<br>O. Andreussi, I. Dabo, and N. Marzari, J. Chem. Phys. 136, 064102 (2012).<br>C. Dupont, O. Andreussi, and N. Marzari, J. Chem. Phys. 139, 214110 (2013).<br>O. Andreussi and N. Marzari, Phys. Rev. B 90, 245101 (2014).<br>I. Timrov, O. Andreussi, A. Biancardi, N. Marzari and S. Baroni, J. <br>Chem. Phys. 142, 034111 (2015).<br><br>_______________________________________________<br>Pw_forum mailing list<br>Pw_forum@pwscf.org<br>http://pwscf.org/mailman/listinfo/pw_forum<br></div></div>
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