Strategies for Ab-initio Calculations on Large Molecular System

Spencer R. Pruitt
Seminar

Since the first ab-initio methods were developed, the ultimate goal of quantum chemistry has been to provide insights, not readily accessible through experiment, into chemical phenomena. The largest barrier to achieving the goal of accurate calculations on large systems has been the computational requirements of many modern theoretical methods. While these methods are capable of providing the desired level of accuracy, the prohibitive computational requirements can limit system sizes to tens of atoms. By decomposing large chemical systems into more computationally tractable pieces, fragmentation methods have the capability to reduce this barrier and allow for highly accurate descriptions of large molecular systems such as proteins, bulk phase solutions, and nano-scale systems.

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