globulion/qc-workshop: Quantum Chemistry Workshop

Quantum Chemistry Workshop

Quantum Chemistry with Python - Developing Own Scientific Ideas

To develop Quantum Chemistry Methods, researcher needs a platform which enables robust access to libraries and tools implementing basic state-of-the-art quantum chemistry methods such as Hartree-Fock theory, one- and two-electron integral packages, handling molecular and atomic basis set data etc. During the Project, we utilized the Psi4 Quantum Chemistry software, since it is a perfect platform for developers. In addition, it can be a great tool to educate students about Quantum Chemistry.

Table of Contents

• Psithon: Python and Psi4 Combined
• Project I: Population Analyses
• Project II Hartree-Fock Model
• Project III: Configuration Interaction with Singles
• Project IV: Trajectory Surface Hopping Dynamics

Description

This workshop is dedicated to theoretical quantym chemistry from its very technical side: mathematical models and their implementation in an object-oriented computer code that is easier to maintain and more compatible with modern libraries.

Usually, an object-oriented platform for developing own quantum chemistry models or codes needs to be set up by a scientist alone, with an aid of a complicated (though extremely optimized in terms of efficiency) quantum chemistry codes written mostly in Fortran. Although it is absolutely crucial for a developer to understand the construction and implementation of at least one of these packages (Gaussian, GAMESS, etc), it is not at all straighforward to adapt such enormous and usually subroutine-based codes to a custom model development.

Object-oriented computer languages such as C++ offer more flexibility in terms of code readability, interface with the user and maintainability, and many new quantum chemistry codes are already being developed in this fashion (Q-Chem, Psi4, etc).

Python is a high-level (interpreter-based) scripting programming language that offers a very powerful object-oriented functionalities and interface with highly efficient mathematical libraries. Moreover, Psi4 provides an impressive interface with Python which enables everybody to access quite involved quantum chemistry routines directly from a Python script. Therefore, it is a perfect tool for a quantum chemistry developers as well as students who want to broaden their knowledge in electronic structure theory.

After completing this workshop you will be more familiar with possibilities of writing quite sophisticated and powerful Python applications that can do more than you could expect! During this 1-week interactive seminar session, we will focus on Python-Psi4 interface to write a few quantum chemistry codes and simply have fun.

Prerequisites

• Basic knowledge of electronic structure theory and molecular dynamics
  • Schrodinger Equation
  • Hartree-Fock theory
  • Configuration Interaction theory
  • Classical Molecular Dynamics model
• Unix or Mac operating system (for Windows: Microsoft Ubuntu)
• Basic knowledge of Python 3
• NumPy module
• Installation of Psi4

How to prepare

Revise the following material prior to the workshop:

• Molecular orbitals and Slater determinant, LCAO-MO expansion
• Hartree-Fock Theory (e.g., Ref. 1, Chapter III)
• Configuration Interaction Singles (e.g., Ref. 2)
• One- and two-electron integrals
• Excited electronic states, Jablonski diagram, conical intersections, non-adiabatic coupling

Review the following literature: [5-7]

Additional Notes

This project is funded by National Science Centre, Poland (grant no. 2016/23/P/ST4/01720) within the POLONEZ 3 fellowship. This project is carried out under POLONEZ programme which has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant H2020-MSCA-Cofund agreement No. 665778.

References:

[1] A. Szabo, N. S. Ostlund: Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory

[2] David C. Sherril's Lecture Notes

[3] Crawford's group Psithon Tutorial

[5] Smith, D. A. G., Burns, L. A., et al.; J. Chem. Theory Comput. 2018 14, 3504

[5] Hammes-Schiffer, S., Tully, J. C.; J. Chem. Phys. 1994 101, 4657

[6] Granucci, G., Persico, M.; J. Chem. Phys. 2007 126, 134114

[7] Plasser, F., Ruckenbauer, M., Mai, S., Oppel, M., Marquetand, P., González, L.; J. Chem. Theory Comput. 2016 12, 1207