Speaker

Michele Pavanello

Departments of Chemistry and Physics, Rutgers University-Newark

Date＆Time

2021.12.07（Tue）PM 19:00

Location

Tencent Meeting ID: 869 872 594

Abstract

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.