CERMICS

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseu...

A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics

We present a new integral equation formulation of the polarizable continuum model (PCM) which allows one to treat in a single approach dielectrics of different nature: standard ...

Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic Solutions with a Unified Integral Equation Method:  Theoretical Bases, Computational Implementation, and Numerical Applications

We present the full implementation of the integral equation formalism (IEF) we have recently formulated to treat solvent effects. The method exploits a single common approach fo...

Revised self-consistent continuum solvation in electronic-structure calculations

The solvation model proposed by Fattebert and Gygi [J. Comput. Chem. 23, 662 (2002)10.1002/jcc.10069] and Scherlis et al. [J. Chem. Phys. 124, 074103 (2006)10.1063/1.2168456] is...

Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model