Dear users of Quantum-ESPRESSO, In the past years and together with other researchers and developers of QE (Nicola Marzari, Ismaila Dabo, Iurii Timrov and others) I have been developing a module, interfaced with PW and other programs of the QE distribution, aimed at describing the effects of external environments, treated as classical continuum bodies, on first-principles systems. This email is to advertise the first public release of this module http://qe-forge.org/gf/project/electroemb/frs/, with more information available on the project website: www.quantum-environ.org
The main feature of the module, named Environ, is the possibility to include in the Hamiltonian of the system the electrostatic effects of a continuum dielectric solvent, similarly to what is commonly done in the quantum-chemistry literature by approaches such as the Polarizable Continuum Model (PCM) or COSMO. Similarly to these methods, the continuum approximation allows to introduce environment (solvent) effects in a computationally inexpensive way, with the final cost of the calculation being only slightly higher than a calculation in vacuum. Contrary to those methods, our approach has a natural definition of the boundary between the quantum-mechanical and the continuum region, based on the work of Fattebert and Gygi (2002, 2003), Scherlis et al (2006) and our own (2012, 2013), which adapts self-consistently to the electronic density of the system and relies on a much limited number of numerical parameters: from this the acronym SCCS, self-consistent continuum solvation, that identifies the solvation model at the core of Environ. SCCS is ideally suited for periodic and partially periodic (slab, wires) systems (Andreussi 2014) and, being interfaced with PW, allows to treat metallic systems and to perform molecular dynamics simulations. In addition to PW, also the NEB code, for the calculation of reaction paths, and the TDDFpT code, for the calculation of optical spectra, can be used with Environ, the latter thanks to the work of Iurii Timrov and Stefano Baroni (Timrov 2015). Extensions to interface Environ with the CP code are in progress. A few applications of the module have already appeared in the literature, a full bibliography is available on the website homepage. Basic instructions on installation of the module and on performing simulations with it are also available in the documentation section of the webpage http://www.quantum-environment.org/documentation.html and I would be more than happy to clarify any doubt and provide support, in case those information were insufficient. Best regards, Oliviero Andreussi Senior Postdoctoral Associate Universita' della Svizzera Italiana Lugano, Switzerland References: J. L. Fattebert and F. Gygi, J. Comput. Chem. 23, 662 (2002). J. L. Fattebert and F. Gygi, Int. J. Quantum Chem. 93, 139 (2003). D. A. Scherlis, J. L. Fattebert, F. Gygi, M. Cococcioni, and N. Marzari, J. Chem. Phys. 124, 074103 (2006). O. Andreussi, I. Dabo, and N. Marzari, J. Chem. Phys. 136, 064102 (2012). C. Dupont, O. Andreussi, and N. Marzari, J. Chem. Phys. 139, 214110 (2013). O. Andreussi and N. Marzari, Phys. Rev. B 90, 245101 (2014). I. Timrov, O. Andreussi, A. Biancardi, N. Marzari and S. Baroni, J. Chem. Phys. 142, 034111 (2015). _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
