Results 11 to 20 of about 2,870,671 (335)
Stochastic density functional theory [PDF]
WIREs Computational Molecular Science, 2018 Linear-scaling implementations of density functional theory (DFT) reach their intended efficiency regime only when applied to systems having a physical size larger than the range of their Kohn-Sham density matrix (DM).
Gibbs JW +6 more
core +7 more sources
Implicit Density Functional Theory [PDF]
Physical Review A, 2006 A fermion ground state energy functional is set up in terms of particle density, relative pair density, and kinetic energy tensor density. It satisfies a minimum principle if constrained by a complete set of compatibility conditions. A partial set, which
Bin Liu +5 more
core +3 more sources
Nuclear fission in covariant density functional theory
EPJ Web of Conferences, 2013 The current status of the application of covariant density functional theory to microscopic description of nuclear fission with main emphasis on superheavy nuclei (SHN) is reviewed.
Afanasjev A.V., Abusara H., Ring P.
doaj +3 more sources
Density functional versus spin-density functional and the choice of correlated subspace in multi-variable effective action theories of electronic structure [PDF]
arXiv, 2015 Modern extensions of density functional theory such as the density functional theory plus U and the density functional theory plus dynamical mean-field theory require choices, including selection of variable (charge vs spin density) for the density functional and specification of the correlated subspace.
Marianetti, Chris A. +2 more
arxiv +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 +5 more
doaj +4 more sources
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 +5 more
openaire +5 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 +2 more
semanticscholar +1 more source
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
openaire +5 more sources
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 ...
Dimitrios A. Pantazis +5 more
openaire +5 more sources
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 +3 more
semanticscholar +1 more source