报告题目：Molecular Potential Energy Surface and Beyond A Personal View & Recent Developments

报告摘要：After an introduction to our long journey in the field of molecular potential energy surfaces, we concentrate on matters of fact that still await for an explanation. For example, it is well known that no problem has an exact solution in Physics and Chemistry. Moreover, such problems are often highly error-resilient and the relevant experiments error-affected. Nevertheless, today’s computing continues mostly designed to deliver as accurate as possible solutions even if at an extremely high cost. Is 100% accuracy always required? Are brute-force reliable first-principles (in particular, ab initio) calculations feasible for any molecule irrespective of its size? When the knowledge of its shape is at stake, we offer the much less cost-expensive, yet ab initio, use of quasi-molecule theory, which focuses on the quasi-molecules (referred to as tiles: triatomic molecules for linearity, tetratomics otherwise) that the parent molecule embeds. When the issue is accuracy, extrapolation to the complete basis set limit using an asymptotic theory is recommended for energies, optimized geometries, and vibrational frequencies. Indeed, extrapolation from sub-minimal bases may also harness the FCI capabilities of quantum computing. Additionally, accurate quantum dynamics that is affordable only for few-atom reactions can benefit of extrapolation. Attitudinal-green computing is suggested.

References:

[1] A.J.C. Varandas, PCCP 24, 8488 (2022); Mol. Phys. e2334808 (2024).

[2] A.J.C. Varandas, Ann. Rev. Phys. Chem. 69, 177 (2018).

[3] A.J.C. Varandas,  J. Chem. Phys. 157, 174110 (2022).

报 告 人：A.J.C. Varandas 教授，University of Coimbra

报告地点：物理楼2阶1教室

报告时间：2024年9月11日（周三），下午 15:00-16:00

报告人简介：A.J.C. Varandas 教授，欧盟科学院院士、葡萄牙科学院院士、国际著名物理化学家，山东省“外专双百计划”特聘外国专家。长期从事理论与计算化学方向的研究，涉及电子结构的精确计算、反应动力学和激发态动力学等热门领域。应邀发表综述性文章和学术专著20余部，国际著名期刊发表500余篇高水平论文，总被引用13800余次。

供稿审核：刘广强

编辑审核：王文志

终审：满忠晓