主講人：Prof. Masato Kobayashi (Department of Chemistry, Hokkaido University)
題目：Large-scale quantum chemical calculations based on divide-and-conquer (DC) method: Recent developments and future prospects
The structure, reactivity, response to electromagnetic fields, and all other properties of molecules and molecular assemblies are determined by the quantum behavior of constituting electrons and nuclei. The goal of quantum chemical calculations is to reveal this behavior by numerically solving the Schrödinger equation for these systems. However, ordinary quantum chemical calculations require diagonalization of the Hamiltonian matrix, which requires a computational time proportional to at least O(N^3) for N atomic system. O(N) quantum chemical calculation methods that overcome this problem have been gradually proposed since the 1990s. We have contributed to this field by developing the divide-and-conquer (DC) method, which was originally proposed by Yang and coworkers.
In this lecture, I will first review our recent developments in the DC methods. Then, I will give my personal view on the role that large-scale quantum chemical computation should play and the issues that need to be addressed in the era of data science native and the era of quantum computers.