Coding Solvation

The overwhelming majority of chemical processes happens in complex environments, such as liquid phases, biological systems or heterogeneous material matrices. Enzymatic reactions, the transport across a cell membrane, light harvesting in plants and solar cells, the uptake of pollutants by atmospheric aerosols are but a few examples of systems representing recognized societal challenges such as health, energy, environment.

Using theoretical and computational tools to model the complexity of such systems as a whole has been and will continue to be out of the question for the foreseeable future: simplifying assumptions must be introduced to render such systems computationally tractable.

This workshop addressed the challenge of developing maintainable, modular, modern, and scalable software dedicated to the modeling of environment effects in Computational Molecular Sciences.

Location: Hotel Universal, Livorno, Italy
Dates: August 23-25, 2017
Organizers: Heather Kulik, Marco Caricato, Luca Frediani, Roberto di Remigio, Benedetta Mennucci, Oliviero Andreussi, Jógvan Magnus Haugaard Olsen, and Filippo Lipparini
A report on the workshop’s outcomes is here.

Day 1 Wednesday August 23, 2017
9:00 Welcome and Introduction to the Workshop

9:10 T. Daniel Crawford: The Molecular Sciences Software Institute
9:40 Giovanni Scalmani: Twenty Years of Coding the Polarizable Continuum Model
10:20 Ciro Achille Guido: Excited State Gradients for a State-Specific Continuum Solvation Approach: a Lagrangian TDDFT Formulation and Implementation of VEM

10:40 Coffee break

11:10 Benjamin Stamm: Recent Progress in the DomainDecomposition Paradigm for Implicit Solvation Models
11:50 Jaydeep Bardhan: Improving the accuracy ofcontinuum solvent models using the solvation-layer interface condition (SLIC)
12:10 Giuseppe Fisicaro: Soft-sphere continuum solvation in electronic structure calculations
12:30 Monica Bugeanu: Molecular cavity generation for quadrangular patches

12:50 Lunch break
14:00 Discussion session
15:00 Coffee break
15:30 Hands-on session

Day 2 Thursday August 24, 2017
9:00 Harald Oberhofer: Implicit Solvation Models in the FHI-AIMS Numeric Atomic Orbital Code
9:40 Markus Sinstein: Implicit solvation functionality in FHI-aims: Kirkwood multipole expansion model
10:00 James C. Womack: Density functional theory in solution: Implementing an implicit solvent model for CASTEP and ONETEP
10:20 Lyudmila V. Slipchenko: Beyond polarizable embedding: Why, when, and how?

11:00 Coffee break

11:30 Maximilian Menger: Excited state gradients in polarizable QM/MM models: an induced dipole formulation
11:50 Alireza Marefat Khah: Molecular gradients of polarizable Embedded RI-CC2
12:10 Daniele Loco: A QM/MM approach using the AMOEBA polarizable embedding: from ground state
energies to electronic excitations

12:30 Lunch break
14:00 Discussion session
15:00 Coffee break
15:30 Hands-on session

Day 3 Friday August 25, 2017
9:00 Stefano Corni: Real-time description of optical properties of molecules close to plasmonic nanoparticles
9:40 Jonas Feldt: Perturbative Metropolis Monte Carlo Simulations – a Hybrid QM/MM Approach
10:00 Henrique Musseli Cezar: Configurational Bias Monte Carlo of molecules in solvent and comparison with Molecular Dynamics
10:20 Sebastian Höfener: Development of frozen-density embedding to compute molecular response properties using Lagrangian techniques

11:00 Coffee break

11:30 Tommaso Giovannini: Implementation of Analytical Third Derivatives for a Fully Polarizable QM/classical Hamiltonian
11:50 Joachim O. Lindner: Accelerated Dynamics Simulations of Supramolecular Ruthenium-Based Water Oxidation Catalysis

Participants

Filippo Lipparini (Università di Pisa) filippo.lipparini@gmail.com
Jógvan Magnus Haugaard Olsen (University of Southern Denmark) jmo@sdu.dk
Luca Frediani (CTCC UiT) luca.frediani@uit.no
Frédéric Labat (Chimie Paristech) frederic.labat@chimie-paristech.fr
Arnfinn Hykkerud Steindal (University of Tromsø) arnfinn.steindal@uit.no
Jinggang Lan (University of Zurich) jinggang.lan@uzh.ch
Harald Oberhofer (Technical University Munich) harald.oberhofer@tum.de
Roberto Di Remigio (CTCC UiT) roberto.d.remigio@uit.no
Marco Caricato (University of Kansas) mcaricato@ku.edu
Heather Kulik (MIT) hjkulik@mit.edu
Maximilian Menger (University of Pisa) menger.maximilian@gmail.com
Sebastian Höfener (Karlsruhe Institute of Technology) sebastian.hoefener2@kit.edu
Stefano Corni (University of Padova) stefano.corni@unipd.it
Sarah Karbalaei Khani (Ruhr University of Bochum) sarah.karbalaeikhani@rub.de
Alireza Marefat Khah (Ruhr University Bochum) alireza.marefatkhah@rub.de
Giovanni Scalmani (Gaussian Inc.) giovanni.scalmani@gmail.com
Benedetta Mennucci (University of Pisa) benedetta.mennucci@unipi.it
Sandro Jurinovich (University of Pisa) sandro.jurinovich@for.unipi.it
Daniele Loco (University of Pisa) daniele.loco@for.unipi.it
James Womack (University of Southampton) J.C.Womack@soton.ac.uk
Christof Haettig (Ruhr-Universitaet Bochum) christof.haettig@rub.de
Benjamin Stamm (RWTH Aachen University and FZ Jülich) best@mathcces.rwth-aachen.de
Daniel Crawford (Virginia Tech/MolSSI) crawdad@vt.edu
Monica Bugeanu (University of Basel) monica.bugeanu@unibas.ch
Oliviero Andreussi (Ecole Polytechnique Federale de Lausanne) oliviero.andreussi@epfl.ch
Henrique Cezar (University of São Paulo) henrique.musseli@gmail.com
Ciro Achille Guido (University of Nantes) ciro.guido@univ-nantes.fr
Lyudmila Slipchenko (Purdue University) lslipchenko@gmail.com
Jay Bardhan GSK (GlaxoSmithKline) jbardhan@alum.mit.edu
Giuseppe Fisicaro (University of Basel) giuseppe.fisicaro@unibas.ch
Tommaso Giovannini (Scuola Normale Superiore) tommaso.giovannini@sns.it
Piero Lafiosca (Scuola Normale Superiore) piero.lafiosca@sns.it
Jonas Feldt (University of Gottingen) jonas.feldt@chemie.uni-goettingen.de
Joachim Lindner (Universität Würzburg) joachim.lindner@uni-wuerzburg.de
Markus Sinstein (Technical University of Munich) markus.sinstein@tum.de
Stefano Caprasecca (University of Pisa) stefano.caprasecca@for.unipi.it
Andrea Rizzi (Weill Cornell Medicine – Cornell University) andrea.rizzi@choderalab.org
Matthew Knepley (Rice University) knepley@rice.edu