Related papers: Shortcomings of meta-GGA functionals when describi…
A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…
Complex functional materials are characterized by intricate and competing bond orders, making them an excellent platform for evaluating the newly developed Strongly Constrained and Appropriately Normed (SCAN) density functional. In this…
The prominence of density functional theory (DFT) in the field of electronic structure computation stems from its ability to usefully balance accuracy and computational effort. At the base of this ability is a functional of the electron…
Given a graphical model (GM), computing its partition function is the most essential inference task, but it is computationally intractable in general. To address the issue, iterative approximation algorithms exploring certain local…
Certain excitations, especially ones of long-range charge transfer character, are poorly described by time-dependent density functional theory (TDDFT) when typical (semi-)local functionals are used. A proper description of these excitations…
Magnetization of a ferromagnetic substance in response to an externally applied magnetic field increases with the strength of the field. This is because at the microscopic level, magnetic moments in certain regions or domains of the…
We assess the performance of recent density functionals for the exchange-correlation energy of a nonmolecular solid, by applying accurate calculations with the GAUSSIAN, BAND, and VASP codes to a test set of 24 solid metals and non-metals.…
The Self-Consistent Harmonic Approximation (SCHA) has demonstrated efficacy in discerning phase transitions and, more recently, in elucidating coherent phenomena within ferromagnetic systems. However, a notable gap in understanding arises…
It is known that the adiabatic approximation in time-dependent density functional theory usually provides a good description of low-lying excitations of molecules. In the present work, the capability of the adiabatic nonempirical…
We investigate the validity conditions of the single mode approximation (SMA) in spinor-1 atomic condensate when effects due to residual magnetic fields are negligible. For atomic interactions of the ferromagnetic type, the SMA is shown to…
The first principles momentum dependent local ansatz wavefunction method (MLA) has been extended to the ferromagnetic state by introducing spin-dependent variational parameters. The theory is applied to the ferromagnetic Fe, Co, and Ni. It…
Scanning superconducting quantum interference device microscopy (SSM) is a scanning probe technique that images local magnetic flux, which allows for mapping of magnetic fields with high field and spatial accuracy. Many studies involving…
In this paper, new exact and approximate moment generating functions (MGF) expression for generalized fading models are derived. Specifically, we consider the ${\eta}-{\lambda}-{\mu}$, ${\alpha}-{\mu}$, ${\alpha}-{\eta}-{\mu}$,…
The Gutzwiller approximation (GA) for Gutzwiller-projected grand canonical wave functions with fugacity factors is investigated in detail. Our systems in general contain inhomogeneity and local magnetic moments. In deriving renormalization…
Technological progress in material synthesis, as well as artificial realization of condensed matter scenarios via ultra-cold atomic gases in optical lattices or epitaxial growth of thin films, is opening the gate to investigate a plethora…
Despite the success of density functional approximations (DFAs) in describing the electronic properties of many-electron systems, the most widely used approximations suffer from self-interaction errors (SIE) that limit their predictive…
We report an efficient technique to treat density functionals of the meta-generalized gradient approximation (mGGA) class in conjunction with density fitting of Coulomb terms (DF-J) and exchange-correlation terms (DF-X). While the kinetic…
In this communication the advantages and drawbacks of the isogeometric analysis (IGA) are reviewed in the context of electromagnetic simulations. IGA extends the set of polynomial basis functions, commonly employed by the classical Finite…
Altermagnets, a unique class of magnetic materials that combines features of both ferromagnets and antiferromagnets, have garnered attention for their potential in spintronics and magnonics. While the electronic properties of altermagnets…
We propose a long-range corrected hybrid meta-GGA functional, based on a global hybrid meta-GGA functional, M05 [Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Phys. 123, 161103 (2005)], and empirical atom-atom dispersion corrections.…