报告题目：The world of molecular condensed phases revealed by subsystem density functional theoryThe world of molecular condensed phases revealed by subsystem density functional theory

报告人：Michele Pavanello

报告时间:  2021年12月07日下午19:00点

报告地点:  线上（腾讯会议 869 872 594）

报告摘要:

Condensed phases involving molecules are ubiquitous in chemistry, physics, and material science. Examples are molecular liquids, molecular crystals and interfaces between conventional solids and molecular systems. To understand and predict the properties of such systems Density Functional Theory (DFT) is almost always involved. DFT, however, carries some inconvenient limitations. A crippling one stems from its focus on the whole system rather than on the molecular building blocks resulting in the impossibility to relate the properties of the single molecules with the properties of the condensed phase. Another, more obvious limitation is its computational cost which scales cubically with system size. A much more mature view of molecular condensed phases is one that recognizes the molecules as fundamental building blocks. In this talk I will show that subsystem DFT achieves two important goals: reduction of the computational complexity to linear scaling with the number of molecules in the system and the ability to understand the physics of processes occurring in condensed phases in terms of embedded subsystems and their interactions with the environment (i.e., other subsystems). I will show examples of this for liquid water’s optical spectrum and ionization processes as well as other case studies.

报告人简介：

Michele Pavanello obtained his MSc in Theoretical Chemistry from the University of Pisa in 2004 under the supervision of Prof Benedetta Mennucci working on the Polarizable Continuum Model (PCM) for describing molecule-solvent interactions. He then worked on high-accuracy variational calculations of small molecules, such as H3+, in the laboratory of Prof Ludwik Adamowicz at the University of Arizona. After a postdoc at Leiden University in the Netherlands funded by a Marie Curie Fellowship, Pavanello joined the faculty at Rutgers University-Newark in 2012. Since then, the Pavanello Research Group (PRG) has established itself as a leader in the development of multiscale modeling methods, such as density embedding methods, for the theoretical description of molecular and condensed phase systems in and out of equilibrium.

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