报告题目：PySCF: A novelopen-source computational tool for the electronic structure problem

报告人：孙启明 博士

报告时间：2016年1月5日（周二）15:00

报告地点：逸夫楼C座314会议室

摘要：PySCF program is an electronic structure program package written in Python. The package aimsto provide a simple, light-weight and efficient platform for theoreticalchemistry methodology developing and computation simulation. In the present stage, it's able to handle regular quantum chemistrymethods like Hartree-Fock, DFT, MP2, CCSD, MCSCF, DMRG-CASSCF, MRPT etc andk-point DFT, Gamma point Hartree-Fock and MP2 with periodic boundarycondition.As a tool for developers, PySCF code is simple and flexible. PySCF package offers simple APIs to access one-particle orbitals,post-HF wave functions, density matrices, all kinds of AO-integrals, integraltransformation for arbitrary orbitals etc. Using the API provided by PySCF, many interesting works egDMRG-NEVPT2, FCIQMC-CASSCF (full CI quantum Monte Carlo CASSCF) areaccomplished in a simple manner. Many functions canbe directly invoked, regardless of the calling order, without the needs ofinitialization. Due to this feature, simulationcan be carried out interactively in the Python interpreter.Performance isanother main concern of PySCF package. Timing benchmarkshows that the program works as fast as many leading quantum chemistrypackages. The efficient algorithm and theoptimized implementations are the reasons of the good performance. Although 90% of the code is written in Python. The computational critical spot was intensively optimized in Ccode.

报告人简介：孙启明博士，2012年在北京大学取得博士学位，随后赴普林斯顿大学 Garnet Chan 组深造至今。在北京大学攻读博士期间，孙启明博士的研究方向是相对论量子化学理论中的磁性质问题，他主要发展了核磁共振屏蔽常数的二分量相对论近似理论，可以有效的减少核磁共振屏蔽常数的计算量。在普林斯顿大学期间，孙启明博士主要研究了基于量子化学方法的 Quantum embedding 问题。 Quantum embedding 是一种将不同精度计算方法无缝耦合的理论，理论上可以在不丢失计算精度的前提下最大程度的减少计算量。而DMET(density matrix embedding theory) 是一种基于 Quantum embedding 的理论方法。为了将 DMET 与分子力学方法相结合，孙启明博士系统研究了 DMET 方法中的边界问题，提出了一套处理量子力学和分子力学边界的有效方法。在普林斯顿大学研究 quantum embedding 问题期间，孙启明博士发展了 PySCF 电子结构程序包。 PySCF 是一个基于 Python 语言的开源电子结构程序包，包含了 Hartree-Fock, DFT, MP2, CCSD, MCSCF, DMRG-CASSCF, MRPT, k-pointDFT, Gamma-point HF, Gamma-point MP2 等大量功能。今天的报告里，他就将为大家介绍 PySCF 程序包。