HGS MathComp - Where Methods Meet Applications
The Heidelberg Graduate School of Mathematical and Computational Methods for the Sciences (HGS MathComp) at Heidelberg University is one of the leading graduate schools in Germany focusing on the complex topic of Scientific Computing. Located in a vibrant research environment, the school offers a structured interdisciplinary education for PhD students. The program supports students in pursuing innovative PhD projects with a strong application-oriented focus, ranging from mathematics, computer science, bio/life-sciences, physics, and chemical engineering sciences to cultural heritage. A strong focus is put on the mathematical and computational foundations: the theoretical underpinnings and computational abstraction and conception.
HGS MathComp Principal Investigators are leading experts in their fields, working on projects that combine mathematical and computational methodology with topical research issues. Individual mentoring for PhD candidates and career development programs ensure that graduates are fully equipped to take up top positions in industry and academia.
09:00 - 13:00
Location: Mathematikon • Conference Room, Room 5/104, 5th Floor • Im Neuenheimer Feld 205, 69120 Heidelberg
Registration: Please register via this form
Organizer: Scientific Software Center (SSC)
The latest information and a registration link are available on the course website.
This compact course is part of the course program of the Scientific Software Center (SSC) at Heidelberg University.
Participants should have a basic understanding of the Unix shell e.g. be able to execute commands and edit files. Also, they should have either developed or build software written in a compiled language (e.g. C++, C or Fortran) before.
Summary
CMake has emerged as the de facto standard tool to manage the build process of software developed in compiled languages. It allows to describe the complex build configuration in a descriptive manner and thus enables flexibility, portability, scalability and robustness of the build process. In this course, we will first cover CMake from the end user perspective and learn how to build software that already provides a CMake build system. In the second part, we will dive into how to write a CMake build system for our own software. Special emphasis is put on explaining the principles of “Modern CMake” - a set of best practices to get more milage out of the tool.
Learning Objectives
After this course the participants
- Understand the fundamental concepts and terminologies in CMake
- Be able to build software with CMake
- Know the fundamentals of writing CMake build systems for software
16:15 - 17:45
Location: Mathematikon • Lecture Hall, Ground Floor • Im Neuenheimer Feld 205 • 69120 Heidelberg
Registration: No registration required
Organizer: Institute for Mathematics
10:00 - 15:00
Location: Mathematikon • Seminar Room 12, 5th floor • Im Neuenheimer Feld 205, 69120 Heidelberg
Registration: Please register here
Organizer: HGS MathComp
Prerequisites:
- Students should have a background in quantum mechanics, comparable to that one would get in an undergraduate physical chemistry course.
- We’ll be programming in Python, so some familiarity with that is important.
Course Format:
10:00-12:00: Lecture
13:00-15:00: Practical Session
Syllabus:
Monday
- Foundations of Quantum Chemistry
- Molecule Fundamentals: Geometry Analysis and Harmonic Forcefields Programs
Tuesday
- Hartree-Fock Theory
- Self-Consistent-Field Program
Wednesday
- Many-Body Perturbation Theory
- Second-Order Perturbation Theory Program
Thursday
- Coupled Cluster Theory
- Coupled-Cluster Singles and Doubles (CCSD) Program
Friday
- Higher-Accuracy Electron Correlation Effects
- CCSD Plus Perturbational Triples [CCSD(T)] Program