Results 11 to 20 of about 596,267 (361)

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
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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
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Multilevel Density Functional Theory [PDF]

Journal of Chemical Theory and Computation, 2021
We introduce a novel density-based multilevel approach in density functional theory. In this multilevel density functional theory (MLDFT), the system is partitioned in an active and an inactive fragment, and all interactions are retained between the two parts.
Marrazzini, Gioia, Giovannini, Tommaso, Scavino, Marco, Egidi, Franco, Cappelli, Chiara, Koch, Henrik   +5 more
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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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Density-Functional Theory for the Dicke Hamiltonian. [PDF]

J Stat Phys
Abstract A detailed analysis of density-functional theory for quantum-electrodynamical model systems is provided. In particular, the quantum Rabi model, the Dicke model, and a generalization of the latter to multiple modes are considered. We prove a Hohenberg–Kohn theorem that manifests the magnetization and displacement as internal variables,
Bakkestuen VH, Csirik MA, Laestadius A, Penz M.   +3 more
europepmc   +5 more sources

Density-functional theory on graphs [PDF]

The Journal of Chemical Physics, 2021
The principles of density-functional theory are studied for finite lattice systems represented by graphs. Surprisingly, the fundamental Hohenberg–Kohn theorem is found void, in general, while many insights into the topological structure of the density-potential mapping can be won.
Penz, Markus, van Leeuwen, Robert
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Density functional theory [PDF]

Photosynthesis Research, 2009
Density functional theory (DFT) finds increasing use in applications related to biological systems. Advancements in methodology and implementations have reached a point where predicted properties of reasonable to high quality can be obtained. Thus, DFT studies can complement experimental investigations, or even venture with some confidence into ...
Orio, Maylis, Pantazis, Dimitrios, Neese, Frank   +2 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
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