Ziwei Chai

I am currently an Assistant Professor at the School of Physical Sciences, Great Bay University.

Matter, at the electronic and atomic scales, is governed by quantum mechanics, one of the greatest discoveries of twentieth century physics. Quantum mechanics provides a mathematically precise and remarkably successful description of nature, yet the many body equations that arise from it are, in general, impossible to solve exactly. This difficulty has been gradually reshaped by the theoretical foundations of computation laid by Alan Turing and by the subsequent development of modern scientific computing. Today, researchers are approaching a long standing goal: to predict the properties of matter by simulating it directly from quantum mechanics in the virtual world of supercomputers.

My work develops theory, algorithms, and software for electronic structure calculations. I am particularly interested in the mathematical and computational structure of electronic structure methods, especially in problems where standard approaches are not applicable, not sufficiently accurate, or too costly for realistic simulations. My goal is to understand the origin of these limitations and to develop new approaches that extend electronic structure calculations to more realistic physical and experimental conditions.

Much of my method development is implemented in CP2K, an open source, massively parallel software package for quantum chemistry and condensed matter physics simulations. By developing methods directly in CP2K, I aim to make new theoretical ideas practically available to researchers working on problems in the field.