Density functional theory: Its origins, rise to prominence, and future

By Robert O. Jones. 2015

1,037 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Catalysis, Physical and Theoretical Chemistry

View Paper: https://www.semanticscholar.org/paper/9943c46f242cde56a48631170ab193c734fd9eb1

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. Nicola Marzari
2. Pietro Gambardella
3. D. Vanderbilt
4. J. Sinova
5. T. Jungwirth
6. Alexandre Tkatchenko
7. A. Manchon
8. Matthias Scheffler

In Catalysis

1. Matthias Scheffler
2. Volker Blum
3. Ying Li
4. Hartmut Löwen
5. Michael te Vrugt
6. Simon C. Benjamin
7. D. Vanderbilt
8. Raphael Wittkowski

In Physical and Theoretical Chemistry

1. Ying Li
2. Hartmut Löwen
3. Matthias Scheffler
4. Michael te Vrugt
5. Simon C. Benjamin
6. Nicola Marzari
7. Alexandre Tkatchenko
8. Stefan Goedecker

Citations in the corpus

• Efficient Variational Quantum Simulator Incorporating Active Error Minimization (2016, methodology): “Variational methods have numerous applications in the numerical study of many-body quantum systems, for examples, density functional theory [41], the matrix product state method [42], and simulating molecular dynamics us-ing the variational principle [43].”
• VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code (2019, neutral): “Density functional theory (DFT) is one of the most popular methods that can treat both model systems and realistic materials in a quantum mechanical way [1, 2, 3, 4, 5].”
• Reproducibility in density functional theory calculations of solids (2016, background): “At present, more than 15,000 papers are published each year that make use of DFT codes (10), with applications varying frommetallurgy to drug design.”
• Current-induced spin-orbit torques in ferromagnetic and antiferromagnetic systems (2018, background): “Although the single-particle density functional theory provides a good description of the electronic structure of most transition metals and semiconductors, it fails in describing strongly correlated systems, such as Mott or Kondo insulators (Cohen et al., 2008; Jones, 2015).”
• Classical dynamical density functional theory: from fundamentals to applications (2020, methodology): “, one can obtain classical DDFT as a limiting case. Here, we will rst give a brief introduction to quantum DFT and TDDFT. The relation to classical DDFT is discussed in Section 5.4.2. We follow Refs. [80,628]. The state of a system of N electrons can be described using the N-particle wave function (”