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000141633 005__ 20210129213018.0
000141633 037__ $$aFZJ-2014-00006
000141633 041__ $$aEnglish
000141633 1001_ $$0P:(DE-Juel1)144442$$aMüser, Martin$$b0$$eCorresponding author$$ufzj
000141633 1112_ $$aHybrid Particle-Continuum Methods in Computational Materials Physics$$cJülich$$d2013-03-04 - 2013-03-07$$gHYBRID2013$$wGermany
000141633 245__ $$aModelling the Dielectric Response of Atomistic and Continuous Media with the Split-Charge Method
000141633 260__ $$aJülich$$bJohn von Neumann Institute for Computing (NIC)$$c2013
000141633 29510 $$aHybrid Particle-Continuum Methods in Computational Materials Physics
000141633 300__ $$a171-186
000141633 3367_ $$0PUB:(DE-HGF)8$$2PUB:(DE-HGF)$$aContribution to a conference proceedings$$bcontrib$$mcontrib$$s1389187305_18637
000141633 3367_ $$0PUB:(DE-HGF)7$$2PUB:(DE-HGF)$$aContribution to a book$$mcontb
000141633 3367_ $$033$$2EndNote$$aConference Paper
000141633 3367_ $$2ORCID$$aCONFERENCE_PAPER
000141633 3367_ $$2DataCite$$aOutput Types/Conference Paper
000141633 3367_ $$2DRIVER$$aconferenceObject
000141633 3367_ $$2BibTeX$$aINPROCEEDINGS
000141633 4900_ $$aNIC Series$$v46
000141633 520__ $$aMany processes involving ions, polar molecules, or polar moieties take place in an external medium with heterogeneous dielectric properties. Examples range from protein folding in a polarizable solvent to contact electrification induced by the rubbing of two dislike solids. When simulating such processes, it is not appropriate to decompose the electrostatic forces between the central atomistic degrees of freedom into (effective) two-body contributions. Instead, one needs to consider the dielectric response of the external medium, which one may want to represent as a continuum. In this contribution, we show that the split-charge equilibration (SQE) method can be used to describe continua with well-defined dielectric properties, although it
was originally designed to assign atomic charges on the fly. As such, SQE bears much potential for hybrid particle-continuum simulations. The comparison of dielectric response functions as
obtained by SQE and point-dipole methods reveals many advantages for SQE. The main points are: SQE requires fewer floating-point operations, non-local dielectric properties are more easily
embedded, and the leading-order corrections to the continuum limit are isotropic on the simple cubic lattice in contrast to point dipole models.
000141633 536__ $$0G:(DE-HGF)POF2-411$$a411 - Computational Science and Mathematical Methods (POF2-411)$$cPOF2-411$$fPOF II$$x0
000141633 909CO $$ooai:juser.fz-juelich.de:141633$$pVDB
000141633 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)144442$$aForschungszentrum Jülich GmbH$$b0$$kFZJ
000141633 9132_ $$0G:(DE-HGF)POF3-511$$1G:(DE-HGF)POF3-510$$2G:(DE-HGF)POF3-500$$aDE-HGF$$bKey Technologies$$lSupercomputing & Big Data $$vComputational Science and Mathematical Methods$$x0
000141633 9131_ $$0G:(DE-HGF)POF2-411$$1G:(DE-HGF)POF2-410$$2G:(DE-HGF)POF2-400$$3G:(DE-HGF)POF2$$4G:(DE-HGF)POF$$aDE-HGF$$bSchlüsseltechnologien$$lSupercomputing$$vComputational Science and Mathematical Methods$$x0
000141633 9141_ $$y2013
000141633 9201_ $$0I:(DE-Juel1)JSC-20090406$$kJSC$$lJülich Supercomputing Center$$x0
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