Zobrazeno 1 - 10
of 78
pro vyhledávání: '"Kraisler, Eli"'
Spin is a fundamental property of any many-electron system. The ability of density functional theory to accurately predict the physical properties of a system, while varying its spin, is crucial for describing magnetic materials and high-spin molecul
Externí odkaz:
http://arxiv.org/abs/2411.01549
Autor:
Goshen, Yuli, Kraisler, Eli
Description of many-electron systems with a fractional electron number $N_\textrm{tot}$ and fractional spin $M_\textrm{tot}$ is of great importance in physical chemistry, solid state physics and materials science. In this Letter, we provide an exact
Externí odkaz:
http://arxiv.org/abs/2308.03465
Rapid access to accurate equation-of-state (EOS) data is crucial in the warm-dense matter regime, as it is employed in various applications, such as providing input for hydrodynamic codes to model inertial confinement fusion processes. In this study,
Externí odkaz:
http://arxiv.org/abs/2305.06856
Calculations in Kohn-Sham density functional theory crucially rely on high-quality approximations for the exchange-correlation (xc) functional. Standard local and semi-local approximations fail to predict the ionization potential (IP) and the fundame
Externí odkaz:
http://arxiv.org/abs/2304.08250
Publikováno v:
Proceedings of the 21st Python in Science Conference, pp. 37-45 (2022)
Average-atom models are an important tool in studying matter under extreme conditions, such as those conditions experienced in planetary cores, brown and white dwarfs, and during inertial confinement fusion. In the right context, average-atom models
Externí odkaz:
http://arxiv.org/abs/2206.01074
Publikováno v:
Phys. Rev. Res. 5, 013049 (2023)
The mean ionization state (MIS) is a critical property in dense plasma and warm dense matter research, for example as an input to hydrodynamics simulations and Monte-Carlo simulations. Unfortunately, however, the best way to compute the MIS remains a
Externí odkaz:
http://arxiv.org/abs/2203.05863
There are different ways to obtain an exact one-electron theory for a many-electron system, and the exact electron factorization (EEF) is one of them. In the EEF, the Schr\"odinger equation for one electron in the environment of other electrons is co
Externí odkaz:
http://arxiv.org/abs/2111.09620
Publikováno v:
Phys. Rev. Research 4, 023055 (2022)
Finite-temperature Kohn--Sham density-functional theory (KS-DFT) is a widely-used method in warm dense matter (WDM) simulations and diagnostics. Unfortunately, full KS-DFT-molecular dynamics models scale unfavourably with temperature and there remain
Externí odkaz:
http://arxiv.org/abs/2103.09928
When a molecule dissociates, the exact Kohn-Sham (KS) and Pauli potentials may form step structures. Reproducing these steps correctly is central for the description of dissociation and charge-transfer processes in density functional theory (DFT): Th
Externí odkaz:
http://arxiv.org/abs/2101.07858
The theoretical and computational description of materials properties is a task of utmost scientific and technological importance. A first-principles description of electron-electron interactions poses an immense challenge that is usually approached
Externí odkaz:
http://arxiv.org/abs/2010.14885