Results 11 to 20 of about 1,338,720 (179)
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, M., Pantazis, D., Neese, F.
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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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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 +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 +4 more
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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 +3 more
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Partition density-functional theory [PDF]
Physical Review A, 2010 Revised version.
Elliott, Peter +3 more
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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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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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netDFT: JAVA Density Functional Theory for solid
SoftwareX, 2023 We present netDFT: JAVA Density Functional Theory, a Java program to solve the KSDFT equation using the pseudopotential method to get a solid’s band structure and total energy.
Agung Danu Wijaya +2 more
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Constrained Density Functional Theory [PDF]
Chemical Reviews, 2011 National Science Foundation (U.S.) (Grant CHE-1058219)
Kaduk, Benjamin James +2 more
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