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pro vyhledávání: '"Pribram‐Jones, Aurora"'
Approaching Periodic Systems in Ensemble Density Functional Theory via Finite One-Dimensional Models
Publikováno v:
Electron. Struct. 6, 035003 (2024)
Ensemble Density Functional Theory (EDFT) is a generalization of ground-state Density Functional Theory (GS DFT), which is based on an exact formal theory of finite collections of a system's ground and excited states. EDFT in various forms has been s
Externí odkaz:
http://arxiv.org/abs/2402.17742
Warm dense matter is a highly energetic phase characterized by strong correlations, thermal effects, and quantum mechanical electrons. Thermal density functional theory is commonly used in simulations of this challenging phase, driving the developmen
Externí odkaz:
http://arxiv.org/abs/2401.04337
Electronic structure theory calculations offer an understanding of matter at the quantum level, complementing experimental studies in materials science and chemistry. One of the most widely used methods, density functional theory (DFT), maps a set of
Externí odkaz:
http://arxiv.org/abs/2312.15301
Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scaling, we prove several fundamental exact conditions in EDFT and illustr
Externí odkaz:
http://arxiv.org/abs/2307.00187
Autor:
Giarrusso, Sara, Pribram-Jones, Aurora
In recent years, Adiabatic Connection Interpolations developed within Density Functional Theory (DFT) have been found to provide satisfactory performances in the calculation of interaction energies when used with Hartree-Fock (HF) ingredients. The ph
Externí odkaz:
http://arxiv.org/abs/2305.09591
Autor:
Giarrusso, Sara, Pribram-Jones, Aurora
The asymmetric Hubbard dimer is a model that allows for explicit expressions of the Hartree-Fock (HF) and Kohn-Sham (KS) states as analytical functions of the external potential, $\Delta v$, and of the interaction strength, $U$. We use this unique ci
Externí odkaz:
http://arxiv.org/abs/2204.11952
Autor:
Soper, Anna, Shaw, Adam L., Conway, Patrick L.J., Pomrehn, Gregory S., Ferry, Michael, Bassman, Lori, Pribram-Jones, Aurora, Laws, Kevin J.
Publikováno v:
In Computational Materials Science May 2022 207
Publikováno v:
Phys. Rev. Lett. 119, 033003 (2017)
A very specific ensemble of ground and excited states is shown to yield an exact formula for any excitation energy as a simple correction to the energy difference between orbitals of the Kohn-Sham ground state. This alternative scheme avoids either t
Externí odkaz:
http://arxiv.org/abs/1703.10738
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Publikováno v:
Phys. Rev. B 93, 195132 (2016)
Universal exact conditions guided the construction of most ground-state density functional approximations in use today. We derive the relation between the entropy and Mermin free energy density functionals for thermal density functional theory. Both
Externí odkaz:
http://arxiv.org/abs/1511.02194