Colloquium: Topological band theory
The first-principles band theory paradigm has been a key player not only in the process of
discovering new classes of topologically interesting materials, but also for identifying salient …
discovering new classes of topologically interesting materials, but also for identifying salient …
Hubbard‐corrected DFT energy functionals: The LDA+ U description of correlated systems
The aim of this review article is to assess the descriptive capabilities of the Hubbard‐rooted
LDA+ U method and to clarify the conditions under which it can be expected to be most …
LDA+ U method and to clarify the conditions under which it can be expected to be most …
Density functional theory: Foundations reviewed
ES Kryachko, EV Ludena - Physics Reports, 2014 - Elsevier
Guided by the above motto (quotation), we review a broad range of issues lying at the
foundations of Density Functional Theory, DFT, a theory which is currently omnipresent in …
foundations of Density Functional Theory, DFT, a theory which is currently omnipresent in …
The Hubbard dimer: a density functional case study of a many-body problem
This review explains the relationship between density functional theory and strongly
correlated models using the simplest possible example, the two-site Hubbard model. The …
correlated models using the simplest possible example, the two-site Hubbard model. The …
Exact excited-state functionals of the asymmetric Hubbard dimer
S Giarrusso, PF Loos - The Journal of Physical Chemistry Letters, 2023 - ACS Publications
The exact functionals associated with the (singlet) ground state and the two singlet excited
states of the asymmetric Hubbard dimer at half-filling are calculated using both Levy's …
states of the asymmetric Hubbard dimer at half-filling are calculated using both Levy's …
[HTML][HTML] The derivative discontinuity of the exchange–correlation functional
P Mori-Sánchez, AJ Cohen - Physical Chemistry Chemical Physics, 2014 - pubs.rsc.org
The derivative discontinuity is a key concept in electronic structure theory in general and
density functional theory in particular. The electronic energy of a quantum system exhibits …
density functional theory in particular. The electronic energy of a quantum system exhibits …
Efficient description of strongly correlated electrons with mean-field cost
We present an efficient approach to the electron correlation problem that is well suited for
strongly interacting many-body systems, but requires only mean-field-like computational …
strongly interacting many-body systems, but requires only mean-field-like computational …
Diverging exchange force and form of the exact density matrix functional
C Schilling, R Schilling - Physical Review Letters, 2019 - APS
For translationally invariant one-band lattice models, we exploit the ab initio knowledge of
the natural orbitals to simplify reduced density matrix functional theory (RDMFT). Striking …
the natural orbitals to simplify reduced density matrix functional theory (RDMFT). Striking …
Challenging adiabatic time-dependent density functional theory with a Hubbard dimer: the case of time-resolved long-range charge transfer
We explore an asymmetric two-fermion Hubbard dimer to test the accuracy of the adiabatic
approximation of time-dependent density functional theory in modelling time-resolved …
approximation of time-dependent density functional theory in modelling time-resolved …
Recent application of calculations of metal complexes based on density functional theory
SC Qi, J Hayashi, L Zhang - RSC advances, 2016 - pubs.rsc.org
Density functional theory (DFT) has become a widely applied computational tool in most
chemistry fields. Because of its applicability, DFT calculations involving metal complexes are …
chemistry fields. Because of its applicability, DFT calculations involving metal complexes are …