Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach
作者： Filippo Lipparini , Louis Lagardère , Giovanni Scalmani , Benjamin Stamm , Eric Cancès
DOI: 10.1021/JZ5002506
关键词: Continuum (topology) 、 Quantum 、 Quantum mechanics 、 Linear scale 、 Statistical physics 、 Implicit solvation 、 Computation 、 Domain decomposition methods 、 Fast multipole method 、 Quantum chemistry 、 Physics
摘要: We present a new implementation of continuum solvation models for semiempirical Hamiltonians that allows the description environmental effects on very large molecular systems. In this approach based domain decomposition strategy COSMO model (ddCOSMO), solution to equations is no longer computational bottleneck but becomes negligible part overall computation time. Letter, we analyze impact SCF molecules, using Hamiltonians, both ddCOSMO and most recent, linear scaling one, fast multipole method. A further analysis simulation UV/visible spectrum light-harvesting pigment-protein complex. All results show how algorithm paves way routine computations systems in condensed phase.
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