Results 1 - 3 of 3
Results 1 - 3 of 3. Search took: 0.021 seconds
|Sort by: date | relevance|
[en] Polarizable continuum solvation models are nowadays the most popular approach to describe solvent effects in the context of quantum mechanical calculations. Unexpectedly, despite their widespread use in all branches of quantum chemistry and beyond, important aspects of both their theoretical formulation and numerical implementation are still not completely understood. In particular, in this perspective we focus on the numerical issues of their implementation when applied to large systems and on the theoretical framework needed to treat time dependent problems and excited states or to deal with electronic correlation. Possible extensions beyond a purely electrostatic model and generalizations to environments beyond common solvents are also critically presented and discussed. Finally, some possible new theoretical approaches and numerical strategies are suggested to overcome the obstacles which still prevent a full exploitation of these models.
[en] We present the general theory and implementation of the Conductor-like Screening Model according to the recently developed ddCOSMO paradigm. The various quantities needed to apply ddCOSMO at different levels of theory, including quantum mechanical descriptions, are discussed in detail, with a particular focus on how to compute the integrals needed to evaluate the ddCOSMO solvation energy and its derivatives. The overall computational cost of a ddCOSMO computation is then analyzed and decomposed in the various steps: the different relative weights of such contributions are then discussed for both ddCOSMO and the fastest available alternative discretization to the COSMO equations. Finally, the scaling of the cost of the various steps with respect to the size of the solute is analyzed and discussed, showing how ddCOSMO opens significantly new possibilities when cheap or hybrid molecular mechanics/quantum mechanics methods are used to describe the solute
[en] The contributions of this congress present recent advances of research in numerical analysis, and address a large range of topics from theoretical aspects to scientific calculation. Plenary conferences address various topics which concern energy fields, such as the stakes of numerical simulations for ITER, the use of mathematics for the analysis of massive data, the challenges and needs of simulation in the hydro-environmental field. Mini-symposia notably address issues related to complex fluids, recent advances at the interface between maths and chemistry, advanced numerical methods for superfluid systems, the reconstruction of data and geo-statistics, numerical strategies to address multi-scale industrial problems, numerical methods for the modelling of ocean and atmosphere, the simulation of underground storages. Oral communications and posters address a very large variety of topics