报告题目： PCMSolver: an ApplicationProgramming Interface for the Polarizable Continuum Model

报告人：RobertoDi Remigio,PhD student University of Tromsø, Norway

报告时间：2016年10月10日（周一）16:00

报告地点：逸夫楼C座314会议室

摘要：

Quantum chemical programs haveto provide a wide and diverse array of computational methods. The result is asoftware ecosystem of growing complexity: an appropriate strategy must beadopted to sustainably implement new features and successfully managecomplexity [1]. Isolating new features into libraries has proven beneficial.These computational blackboxes are developed, tested, packaged and distributedindependently from any host program. Delimitation of the boundaries between librariesand hosts is achieved by means of clearly defined application programming interfaces(APIs). The polarizable continuum model (PCM) for solvation is an implicitsolvation model [2], widely implemented in many software packages, that lendsitself to such an implementation strategy. Its limited and well-defined inputfrom and output to any quantum chemistry code provides a natural API design. Wewill elucidate the design principles adopted in the development of ourPCMSolver library: an open-source API for the inclusion of the PCM in anyquantum chemistry code [3]. Use of our API significantly limits coding efforton the side of the host, lowering overall software complexity. As an example ofthe power of our modular strategy, we will present our recent work on differentquantum chemistry program packages, tackling both uncorrelated and correlatedwave functions and also including relativistic effects[4].

References

[1]G. Wilson et al., PLoS biology 12, e1001745 (2014)

[2]J. Tomasi, B. Mennucci, and R. Cammi, Chem. Rev. 105, 2999 (2005)

[3]R. Di Remigio, L. Frediani, K. Mozgawa, et al., PCMSolver v1.1.5,http://pcmsolver.readthedocs.io/

[4] R. D. Remigio, R. Bast, L. Frediani, and T.Saue, J. Phys. Chem. A 119, 5061–5077 (2015)