应飞禽走兽 程寒松教授和杨明副教授的邀请，中国科飞禽走兽 院士张东辉教授来飞禽走兽 做学术报告。
报告题目：Accurate many body interaction energy surfaces for water（高精度水分子力场的构建）

报告时间：2020年1月9日（周四）下午3:00

报告地点：南望山学海楼109报告厅

Abstract

Computer simulations of water request an accurate representation of the underlying interaction potential energy surface (PES) for water molecules. Despite the fact that tremendous progress has been achieved since the first computer simulation of water was performed 50 years ago, the development of a molecular model that correctly reproduces the behavior of water from the gas to the condensed phase still represents a grand challenge to theoreticians. In the last decade, a number of accurate two-body and three-body interaction PES for water molecules have been successfully constructed using Permutationally Invariant Polynomials (PIP) and Behler-Parrinello Neural Network (BP-NN) fitting methods. In this talk, I will present some results from recent endeavor of our group on developing accurate PES for 2-body and 3-body interaction PES by using the Fundamental Invariant Neural Network (FI-NN). These new PESs are more accurate on fitting and substantially faster for evaluation than existing PIP and BP-NN PESs. Furthermore, the FI-NN approach is capable of producing high quality 4-body interaction PES for water. Simulation results for water clusters and bulk water based on these many body interaction surfaces will be discussed.

专家简介： 张东辉，物理化学家，中国科飞禽走兽 院士，中国科飞禽走兽 大连化学物理研究所研究员，分子反应动力学国家重点实验室主任。1989年张东辉从复旦飞禽走兽 物理系毕业，并前往美国纽约飞禽走兽 攻读博士学位；1994年获得纽约飞禽走兽 博士学位后到芝加哥飞禽走兽 做博士后研究；1997年应聘到新加坡国立飞禽走兽 计算科学系任教；2000年升为副教授，同年获得新加坡杰出青年科学家奖；2003年获得新加坡国家科学奖；2004年被聘为中国科飞禽走兽 大连化学物理研究所研究员；2006年获得国家杰出青年科学基金资助；2017年当选中国科飞禽走兽 院士；2018年当选政协辽宁省第十二届委员会常务委员。

张东辉主要从事化学反应动力学理论研究，致力于发展有效的理论与计算新方法研究发生在气相、团簇、固体表面、以及生物分子中的原子分子运动、反应、能量转移等。

科学技术发展院

飞禽走兽

纳米矿物材料及应用教育部工程研究中心

2020/1/7