Results 71 to 80 of about 1,809,685 (327)
Density Functional Theory: Methods and Problems
, 2004 The application of density functional theory to nuclear structure is discussed, highlighting the current status of the effective action approach using effective field theory, and outlining future challenges.Comment: 10 pages, 14 figures, invited talk at ...
Bogner S K +5 more
core +2 more sources
The local density approximation in density functional theory [PDF]
Pure and Applied Analysis, 2020 We give the first mathematically rigorous justification of the Local Density Approximation in Density Functional Theory. We provide a quantitative estimate on the difference between the grand-canonical Levy-Lieb energy of a given density (the lowest possible energy of all quantum states having this density) and the integral over the Uniform Electron ...
Elliott H. Lieb +3 more
openaire +5 more sources
FEBS Letters, EarlyView.Extracellular vesicles (EVs) mediate intercellular communication in tumor immune microenvironments. However, their role in B‐cell malignancies remains poorly defined, owing to biological complexity and technical challenges in EV isolation and analysis.
Daniel Bachurski, Michael Hallek
wiley +1 more source
Integer Discontinuity of Density Functional Theory
, 2014 Density functional approximations to the exchange-correlation energy of Kohn-Sham theory, such as the local density approximation and generalized gradient approximations, lack the well-known integer discontinuity, a feature that is critical to describe ...
Mosquera, Martin A., Wasserman, Adam
core +1 more source
Superadiabatic Forces via the Acceleration Gradient in Quantum Many-Body Dynamics
Molecules, 2019 We apply the formally exact quantum power functional framework (J. Chem. Phys. 2015, 143, 174108) to a one-dimensional Hooke’s helium model atom. The physical dynamics are described on the one-body level beyond the density-based adiabatic approximation ...
Moritz Brütting +3 more
doaj +1 more source
FEBS Letters, EarlyView.Exposure to common noxious agents (1), including allergens, pollutants, and micro‐nanoplastics, can cause epithelial barrier damage (2) in our body's protective linings. This may trigger an immune response to our microbiome (3). The epithelial barrier theory explains how this process can lead to chronic noncommunicable diseases (4) affecting organs ...
Can Zeyneloglu +17 more
wiley +1 more source
Kohn-Sham theory with paramagnetic currents: compatibility and functional differentiability [PDF]
, 2019 Recent work has established Moreau-Yosida regularization as a mathematical tool to achieve rigorous functional differentiability in density-functional theory.
Helgaker, Trygve +5 more
core +2 more sources
Implicit self-consistent electrolyte model in plane-wave density-functional theory.
Journal of Chemical Physics, 2016 The ab initio computational treatment of electrochemical systems requires an appropriate treatment of the solid/liquid interfaces. A fully quantum mechanical treatment of the interface is computationally demanding due to the large number of degrees of ...
K. Mathew +4 more
semanticscholar +1 more source
FEBS Letters, EarlyView.Three‐dimensional (3D) biological systems have become key tools in lymphoma research, offering reliable in vitro and ex vivo platforms to explore pathogenesis and support precision medicine. This review highlights current 3D non‐Hodgkin lymphoma models, detailing their features, advantages, and limitations, and provides a broad perspective on future ...
Carla Faria +3 more
wiley +1 more source
Excitation energies from density functional perturbation theory
, 1997 We consider two perturbative schemes to calculate excitation energies, each employing the Kohn-Sham Hamiltonian as the unperturbed system. Using accurate exchange-correlation potentials generated from essentially exact densities and their exchange ...
Filippi, Claudia +2 more
core +1 more source