Tilted-Plane Structure of the Energy of Finite Quantum Systems
The piecewise linearity condition on the total energy with respect to the total magnetization
of finite quantum systems is derived using the infinite-separation-limit technique. This …
of finite quantum systems is derived using the infinite-separation-limit technique. This …
Extending Conceptual Density Functional Theory toward First-Order Reduced Density Matrices: An Open Subsystems Viewpoint on the Fukui Matrix
As a matrix extension of the Fukui function, a reactivity descriptor grounded within
Conceptual Density Functional Theory, the Fukui matrix extends Frontier Molecular Orbital …
Conceptual Density Functional Theory, the Fukui matrix extends Frontier Molecular Orbital …
Uncovering phase transitions that underpin the flat-planes in the tilted Hubbard model using subsystems and entanglement measures
The failure of many approximate electronic structure methods can be traced to their
erroneous description of fractional charge and spin redistributions in the asymptotic limit …
erroneous description of fractional charge and spin redistributions in the asymptotic limit …
Flat plane based double-counting free and parameter free many-body
The recently introduced BLOR corrective exchange-correlation functional [AC Burgess,
Phys. Rev. B 107, L121115 (2023) 10.1103/PhysRevB. 107. L121115] is, by construction …
Phys. Rev. B 107, L121115 (2023) 10.1103/PhysRevB. 107. L121115] is, by construction …
The tilted-plane structure of the energy of open quantum systems
The piecewise linearity condition on the total energy with respect to total magnetization of
open quantum systems is derived, using the infinite-separation-limit technique. This …
open quantum systems is derived, using the infinite-separation-limit technique. This …
Analyzing the behavior of spin phases in external magnetic fields by means of spin-constrained states
During molecular dissociation in the presence of an external uniform magnetic field,
electrons flip their spin antiparallel to the magnetic field because of the stabilizing influence …
electrons flip their spin antiparallel to the magnetic field because of the stabilizing influence …
Capturing correlation in the spin frustrated H3-ring using the generator coordinate method and spin-constrained generalised Hartree-Fock states
In spin frustrated H 3-rings, variationally minimal single Slater determinant descriptions
break S^ 2 and S^ z symmetries in an effort to simultaneously minimise the interactions …
break S^ 2 and S^ z symmetries in an effort to simultaneously minimise the interactions …
[PDF][PDF] Capturing correlation in the spin frustrated H
X De Vriendta, J De Vosa, S De Baerdemackerb… - backoffice.biblio.ugent.be
In spin frustrated H3-rings, variationally minimal single Slater determinant descriptions break
ˆS2 and ˆSz symmetries in an effort to simultaneously minimize the interactions between all …
ˆS2 and ˆSz symmetries in an effort to simultaneously minimize the interactions between all …
[CITATION][C] Design, implementation and application of a semantic computational toolbox for novel electronic structure method development
L Lemmens - 2022 - biblio.ugent.be
Design, implementation and application of a semantic computational toolbox for novel electronic
structure method development Universiteit Gent Add publications and datasets Lists Sign in …
structure method development Universiteit Gent Add publications and datasets Lists Sign in …