## Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach

journal contribution

posted on 17.12.2015, 01:08 by Filippo Lipparini, Louis Lagardère, Giovanni Scalmani, Benjamin Stamm, Eric Cancès, Yvon Maday, Jean-Philip Piquemal, Michael J. Frisch, Benedetta Mennucci#### journal contribution

Any type of content formally published in an academic journal, usually following a peer-review process.

We present a new implementation of
continuum solvation models for
semiempirical Hamiltonians that allows the description of environmental
effects on very large molecular systems. In this approach based on
a domain decomposition strategy of the COSMO model (ddCOSMO), the
solution to the COSMO equations is no longer the computational bottleneck
but becomes a negligible part of the overall computation time. In
this Letter, we analyze the computational impact of COSMO on the solution
of the SCF equations for large to very large molecules, using semiempirical
Hamiltonians, for both the new ddCOSMO implementation and the most
recent, linear scaling one, based on the fast multipole method. A
further analysis is on the simulation of the UV/visible spectrum of
a light-harvesting pigment–protein complex. All of the results
show how the new ddCOSMO algorithm paves the way to routine computations
for large molecular systems in the condensed phase.