Electronic Structure Reading Group: Car-Parrinello Molecular Dynamics

In this presentation, we explore the fundamentals for understanding Carr–Parrinello molecular dynamics (CPMD) [1,2], a pioneering approach that combines density functional theory with molecular dynamics. This method has laid the foundation for many of today’s ab initio molecular dynamics techniques. We will also discuss key aspects of its implementation, with special emphasis on the orthonormalization of the Kohn–Sham orbitals [2].

References:
[1] Car, R., & Parrinello, M. (1985). Unified approach for molecular dynamics and density-functional theory. Physical review letters, 55(22), 2471.
[2] Marx, D., & Hutter, J. (2009). Ab initio molecular dynamics: basic theory and advanced methods. Cambridge University Press.
[3] Tuckerman, M. E., & Parrinello, M. (1994). Integrating the Car–Parrinello equations. I. Basic integration techniques. The Journal of chemical physics, 101(2), 1302-1315.

This event is jointly organized with the COSMO seminar.
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The electronic structure reading group brings together researchers and students interested in mathematical aspects of electronic structure problems and adjacent topics, including:

• Density Functional Theory
• Many-body Schrödinger equation for electrons
• Born-Oppenheimer Molecular Dynamics
• Numerical analysis and error control