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Density functional theory: An introduction [PDF]

American Journal of Physics, 2000
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often considered too
Nathan Argaman, Guy Makov
core   +7 more sources

Perspective on density functional theory [PDF]

The Journal of Chemical Physics, 2012
Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science.
Burke, Kieron
core   +6 more sources

Entropic Density Functional Theory

Entropy, 2023
A formulation of density functional theory (DFT) is constructed as an application of the method of maximum entropy for an inhomogeneous fluid in thermal equilibrium. The use of entropy as a systematic method to generate optimal approximations is extended
Ahmad Yousefi, Ariel Caticha
doaj   +4 more sources

From Density Functional Theory to Conceptual Density Functional Theory and Biosystems

Pharmaceuticals, 2022
The position of conceptual density functional theory (CDFT) in the history of density functional theory (DFT) is sketched followed by a chronological report on the introduction of the various DFT descriptors such as the electronegativity, hardness ...
Paul Geerlings
doaj   +3 more sources

Machine learning for improved density functional theory thermodynamics [PDF]

Scientific Reports
The predictive accuracy of density functional theory (DFT) for alloy formation enthalpies is often limited by intrinsic energy resolution errors, particularly in ternary phase stability calculations.
Sergei I. Simak, Erna K. Delczeg-Czirjak, Olle Eriksson   +2 more
doaj   +2 more sources

Putting error bars on density functional theory [PDF]

Scientific Reports
Predicting the error in density functional theory (DFT) calculations due to the choice of exchange–correlation (XC) functional is crucial to the success of DFT, but currently, there are limited options to estimate this a priori.
Simuck F. Yuk, Irmak Sargin, Noah Meyer, Jaron T. Krogel, Scott P. Beckman, Valentino R. Cooper   +5 more
doaj   +2 more sources

JDFTx: Software for joint density-functional theory

SoftwareX, 2017
Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science.
Ravishankar Sundararaman, Kendra Letchworth-Weaver, Kathleen A. Schwarz, Deniz Gunceler, Yalcin Ozhabes, T.A. Arias   +5 more
doaj   +4 more sources

Introducing a new correlation functional in density functional theory [PDF]

Scientific Reports
The correlation functional holds significance in density functional theory as it addresses electron–electron interactions beyond the mean-field approximation, enhancing the accuracy of total energy calculations, electronic excitations, and the prediction
Esmaeil Rahmatpour, Asghar Esmaeili
doaj   +2 more sources

The central role of density functional theory in the AI age [PDF]

Science, 2023
Density functional theory (DFT) plays a pivotal role in chemical and materials science because of its relatively high predictive power, applicability, versatility, and computational efficiency.
B. Huang, G. von Rudorff, O. A. von Lilienfeld   +2 more
semanticscholar   +1 more source

Improving Results by Improving Densities: Density-Corrected Density Functional Theory. [PDF]

Journal of the American Chemical Society, 2022
Density functional theory (DFT) calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods.
Eunji Sim, Suhwan Song, Stefan Vuckovic, K. Burke   +3 more
semanticscholar   +1 more source