Warming Up Density Functional Theory

@inproceedings{Smith2017WarmingUD,
  title={Warming Up Density Functional Theory},
  author={Justin C. Smith and Francisca Sagredo and Kieron Burke},
  year={2017}
}
Density functional theory (DFT) has become the most popular approach to electronic structure across disciplines, especially in material and chemical sciences. In 2016, at least 30,000 papers used DFT to make useful predictions or give insight into an enormous diversity of scientific problems, ranging from battery development to solar cell efficiency and far beyond. The success of this field has been driven by usefully accurate approximations based on known exact conditions and careful testing… 

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References

SHOWING 1-10 OF 113 REFERENCES

The Hubbard dimer: a density functional case study of a many-body problem

This review explains the relationship between density functional theory and strongly correlated models using the simplest possible example, the two-site Hubbard model, and explores the behavior of the gap and the many-body Green's function, demonstrating the 'failure' of the Kohn-Sham (KS) method to reproduce the fundamental gap.

Perspective: Fundamental aspects of time-dependent density functional theory.

  • N. Maitra
  • Physics
    The Journal of chemical physics
  • 2016
This Perspective looks back to some of these developments, reports on some recent progress and current challenges for functionals, and speculates on future directions to improve the accuracy of approximations used in this relatively young theory.

Ramp compression of diamond to five terapascals

Ramp-compression measurements for diamond are described, which can be compared to first-principles density functional calculations and theories long used to describe matter present in the interiors of giant planets, in stars, and in inertial-confinement fusion experiments, and provide new constraints on mass–radius relationships for carbon-rich planets.

Perspective on density functional theory.

  • K. Burke
  • Chemistry
    The Journal of chemical physics
  • 2012
This perspective reviews some recent progress and ongoing challenges in density functional theory.

Electron correlation methods based on the random phase approximation

In the past decade, the random phase approximation (RPA) has emerged as a promising post-Kohn–Sham method to treat electron correlation in molecules, surfaces, and solids. In this review, we explain

Exact ensemble density functional theory for excited states in a model system: Investigating the weight dependence of the correlation energy

Ensemble density functional theory (eDFT) is an exact time-independent alternative to time-dependent DFT (TD-DFT) for the calculation of excitation energies. Despite its formal simplicity and

Conical intersections and double excitations in time-dependent density functional theory

There is a clear need for computationally inexpensive electronic structure theory methods which can model excited state potential energy surfaces. Time-dependent density functional theory (TDDFT) has

Developing the random phase approximation into a practical post-Kohn-Sham correlation model.

  • F. Furche
  • Physics
    The Journal of chemical physics
  • 2008
A physically appealing reformulation of the RPA correlation model is developed that substantially reduces its computational complexity and may become the long-sought robust and efficient zero order post-Kohn-Sham correlation model.

Generalized Gradient Approximation Made Simple.

A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
...