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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
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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
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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

Noncollinear density functional theory

Physical Review Research, 2023
An approach to generalize any kind of collinear functional in density functional theory to noncollinear functionals is proposed. This approach satisfies the correct collinear limit for any kind of functional, guaranteeing that the exact collinear ...
Zhichen Pu, Hao Li, Ning Zhang, Hong Jiang, Yiqin Gao, Yunlong Xiao, Qiming Sun, Yong Zhang, Sihong Shao   +8 more
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Local Potential Functional Embedding Theory: A Self-Consistent Flavor of Density Functional Theory for Lattices without Density Functionals

Computation, 2022
Quantum embedding is a divide and conquer strategy that aims at solving the electronic Schrödinger equation of sizeable molecules or extended systems.
Sajanthan Sekaran, Matthieu Saubanère, Emmanuel Fromager   +2 more
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Nonlocal pseudopotential energy density functional for orbital-free density functional theory

Nature Communications, 2022
Orbital-free density functional theory is an electronic structure method with a low computational cost enabling large-scale material simulations. Here the authors present a novel protocol which allows for the application of nonlocal pseudopotentials to ...
Qiang Xu, Cheng Ma, Wenhui Mi, Yanchao Wang, Yanming Ma   +4 more
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Density Functional Theory and Density Functional Tight Binding Studies of Thiamine Hydrochloride Hydrates

Molecules, 2023
Thiamine hydrochloride (THCL), also known as vitamin B1, is an active pharmaceutical ingredient (API), present on the list of essential medicines developed by the WHO, which proves its importance for public health.
Ewa Napiórkowska, Łukasz Szeleszczuk, Katarzyna Milcarz, Dariusz Maciej Pisklak   +3 more
doaj   +1 more source