DFT in a Nutshell

  • Author: Madhusudan Singh
  • Published Date: 23 July 2012
  • Source / Publisher: International Journal of Quantum Chemistry/John Wiley & Sons, Inc.
  • Copyright: Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
thumbnail image: DFT in a Nutshell

Density functional theory (DFT) forms the basis of the vast majority of research efforts in modern quantum chemistry. It has the advantage of being numerically tractable in terms of focusing on a simple functional of the solution of the multi-particle Schrodinger equation.


As the use of DFT has expanded in the academic and industrial research communities, commercial and free software has made the task of carrying out calculations much easier. However, among new practitioners and novices, the temptation to use software as a blackbox exists, which can manifest itself in choosing incorrect parameters, inapplicable functionals, not understanding the approximations made, etc. These in turn often result in unreliable and unphysical results (garbage-in garbage-out). It is thus vital for new users of DFT to understand the fundamentals and pitfalls of applying DFT, whether it is through complicated software or code they wrote themselves.


In the first of a series of new Tutorial Reviews in the International Journal of Quantum Chemistry, targeted at senior undergraduate, first-year graduate students, and scientists new to the field, Keiron Burke and Lucas Wagner, University of California, Irvine, USA, have produced a short essay that seeks to address this problem. The review, which focuses on a non-periodic formulation of DFT (applicable to atoms, molecules, etc.) starts from a basic formulation of the problem, necessary concepts, and with the necessary approximations, a flavor of real calculations. The text is full of citations to foundational articles and books on the subject, which provides a structured framework for students to learn. The tutorial also contains sample problems and their solutions. Overall, this Tutorial Review is expected to help new practitioners in their first foray into the field.


Tutorial (with exercises and solutions) available free to read at http://tutorials.q-chem.org/


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