# 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…

## 17 Citations

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

- PhysicsDensity Functional Theory - Recent Advances, New Perspectives and Applications [Working Title]
- 2021

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.

- PhysicsThe Journal of chemical physics
- 2022

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.

- PhysicsJournal of chemical theory and computation
- 2020

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

- Physics
- 2020

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

- PhysicsThe European Physical Journal B
- 2018

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

- Physics
- 2021

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

- Materials Science
- 2019

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.

- PhysicsThe Journal of chemical physics
- 2020

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

- Physics
- 2018

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

- Chemistry, Materials Science
- 2021

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…

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