Warming Up Density Functional Theory

  title={Warming Up Density Functional Theory},
  author={Justin C. Smith and Francisca Sagredo and Kieron Burke},
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… 

Fundamentals of Density Functional Theory: Recent Developments, Challenges and Future Horizons

Density Functional Theory (DFT) is a powerful and commonly employed quantum mechanical tool for investigating various aspects of matter. The research in this field ranges from the development of

Approximate bounds and temperature dependence of adiabatic connection integrands for the uniform electron gas.

Thermal density functional theory is commonly used in simulations of warm dense matter, a highly energetic phase characterized by substantial thermal effects and by correlated electrons demanding

Confirmation of the PPLB Derivative Discontinuity: Exact Chemical Potential at Finite Temperatures of a Model System.

This work finds exact agreement in the crucial zero-temperature limit and shows the model remains accurate for a significant range of temperatures, and extends the model to approximate free energies accounting for the derivative discontinuity, a feature missing in standard semilocal approximations.

Influence of finite temperature exchange-correlation effects in hydrogen

We use density functional molecular dynamics (DFT-MD) to study the effect of finite temperature exchange-correlation (xc) in Hydrogen. Using the Kohn-Sham approach, the xc energy of the system,

Melting a Hubbard dimer: benchmarks of ‘ALDA’ for quantum thermodynamics

Abstract The competition between evolution time, interaction strength, and temperature challenges our understanding of many-body quantum systems out-of-equilibrium. Here, we consider a benchmark

Interplay of high-precision shock wave experiments with first-principles theory to explore molecular systems at extreme conditions: A perspective

Conventional methods for probing molecular changes in condensed matter systems, such as electronic and vibrational spectroscopy, are difficult to implement at the extreme conditions associated with

Time-Domain Terahertz Spectroscopy and Solid-State Density Functional Theory Analysis of p-Nitrophenol Polymorphs

Accurate interpretations of THz vibrational spectra using density functional theory (DFT) must account for the often significant thermal expansion exhibited by molecular crystal systems. In this

Attenuating the fermion sign problem in path integral Monte Carlo simulations using the Bogoliubov inequality and thermodynamic integration.

This work extends the proposed approach to alleviate the FSP based on the Bogoliubov inequality by adding a parameter that controls the perturbation, allowing for an extrapolation to the exact result, and can also be adapted to other simulation methods.

Equation of state and optical properties of warm dense helium

We used molecular dynamics simulations based on density functional theory to study the thermophysical properties of warm dense helium. The influence of different exchange-correlation (XC) functionals

Electronic Properties of Various Graphene Quantum Dot Structures: an Ab Initio Study

Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT



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.