Continuum embeddings in condensed‐matter simulations. Issue 1 (3rd October 2018)

• Record Type: Journal Article
• Authors: Andreussi, Oliviero; Fisicaro, Giuseppe
• Other Names: Andreussi Oliviero guestEditor.; Frediani Luca guestEditor.; Kulik Heather J. guestEditor.
• Is Part Of: International journal of quantum chemistry. Volume 119:Issue 1(2019)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2018-10-03
• Subjects: condensed matter -- continuum models -- electro‐chemistry -- materials -- solvation; Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.25725
• Languages: English
• ISSNs: 0020-7608

Abstract

Abstract: Continuum models have a long tradition in computational chemistry, where they have provided a compact and efficient way to characterize environment effects in quantum‐mechanical simulations of solvated systems. Fattebert and Gygi pioneered the development of continuum dielectric embedding schemes for periodic systems and their seamless extension toward molecular dynamics simulations. Following their work, continuum embedding approaches in condensed‐matter simulations have thrived. The possibility to model wet and electrified interfaces, with a reduced computational overhead with respect to isolated systems, is opening new perspectives in the characterization of materials and devices. Important applications of these new techniques are in the field of catalysis, electro‐chemistry, electro‐catalysis, etc. Here we will address the main physical and computational aspects of continuum embedding schemes recently developed for condensed‐matter simulations, underlying their peculiarities and their differences with respect to the quantum‐chemistry state‐of‐the‐art. Abstract : Continuum approaches for the description of complex embedding environments are becoming important tools in condensed‐matter simulations. The possibility to model wet and electrified interfaces at a reduced computational cost is crucial for the characterization of several materials and devices of technological interest. Here a tutorial review of the recent advances in this field is presented, covering the physical and numerical details of the models, their main advantages and the aspects that are open to further developments.