Results 1 to 10 of about 393,647 (311)

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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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
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Nuclear density functional theory

Advances in Physics: X, 2020
The goal of nuclear structure physics is to provide a complete understanding of the static properties of atomic nuclei, their excitation spectra, their response to external fields and their decays.
G. Colò
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Toward density functional theory on quantum computers?

SciPost Physics, 2023
Quantum Chemistry and Physics have been pinpointed as killer applications for quantum computers, and quantum algorithms have been designed to solve the Schrödinger equation with the wavefunction formalism.
Bruno Senjean, Saad Yalouz, Matthieu Saubanère
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Subsystem Density-Functional Theory (Update)

, 2023
The past years since the publication of our review on subsystem density-functional theory (sDFT) [WIREs Comput. Mol. Sci. 2014, 4:325--362] have witnessed a rapid development and diversification of quantum mechanical fragmentation and embedding ...
Christoph, Jacob, Johannes, Neugebauer
core   +1 more source

Alchemical perturbation density functional theory

Physical Review Research, 2020
We introduce an orbital-free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density functional estimates ...
Guido Falk von Rudorff, O. Anatole von Lilienfeld   +1 more
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