应6163银河net163am赵继泽教授邀请，西蒙斯基金会Flatiron研究所计算量子物理中心石浩博士近日来访并作学术报告。欢迎广大师生届时参加！

题目: Auxiliary field quantum Monte Carlo for transition metal systems: from molecules to solids

报告人：石浩 博士

时间：2019年7月22日下午3点

地点：格致楼4022

联系人：赵继泽（电话18519187952）

报告摘要:

A major challenge in condensed matter physics, chemistry, and materials is to be able to compute the properties of electrons in real materials. Auxiliary field quantum Monte Carlo is a promising numerical method for these systems. We apply the state of art auxiliary field quantum Monte Carlo for realistic transition metal systems. The many-body ab initio Hamiltonian is treated directly on transition metal atoms, their ions, and their monoxide molecules. We show ionization energy and dissociation energy on transition metal systems are indistinguishable from experimental results. Then, we studied the low temperature phase diagram of Ca2RuO4 for a range of layered perovskite structures. Our calculations find that the metal-insulator transition in Ca2RuO4 is driven by a structural transition from a long c-axis to a short c-axis perovskite in this material and is accompanied by a ferromagnetic-antiferromagnetic transition.

个人简介:

Hao Shi is the Flatiron Research Fellow at the Center for Computational Quantum Physics, Flatiron Institute, Simons Foundation. He got his B.S. physics at Nanjing University on 2008 and studied computational physic at Renmin University from 2008 to 2011. He joined the Flatiron Institute after getting his Ph.D. Physics at the College of William and Mary on 2017. Hao’s research focuses on studying strongly correlated systems by Auxiliary Field Quantum Monte Carlo and other numerical methods.