Related papers: Fermi orbital self-interaction corrected electroni…
By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem DFT has recently emerged as a powerful tool for reducing the computational scaling of Kohn--Sham DFT. To date,…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
We analyze superconductivity in a multi-orbital fermionic system near the onset of a nematic order, using doped FeSe as an example. We associate nematicity with a spontaneous polarization between $d_{\text{xz}}$ and $d_{\text{yz}}$ orbitals…
The route to reliable quantum nanoelectronic devices hinges on precise control of the electrostatic environment. For this reason, accurate methods for electrostatic simulations are essential in the design process. The most widespread…
A one-electron Schroedinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single-…
We decompose the energy error of any variational DFT calculation into a contribution due to the approximate functional and that due to the approximate density. Typically, the functional error dominates, but in many interesting situations,…
The electron self-interaction problem in density functional theory affects the accurate modeling of polarons, particularly their localization and formation energy. Charged and neutral density functional formulations have been developed to…
Localized orbital-based quantum embedding, as originally formulated in the context of density matrix embedding theory (DMET), is revisited from the perspective of lattice density functional theory (DFT). An in-principle exact (in the sense…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
The present work explores quantitative limits to the Single-Active Electron (SAE) approximation, often used to deal with strong-field ionization and subsequent attosecond dynamics. Using a time-dependent multi\-configuration approach,…
The exact formulation of multi-configuration density-functional theory (DFT) is discussed in this work. As an alternative to range-separated methods, where electron correlation effects are split in the coordinate space, the combination of…
A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…
This chapter provides a comprehensive review of fundamental concepts related to approximate natural orbital functionals (NOFs), emphasizing their significance in quantum chemistry and physics. Focusing on fermions, the discussion excludes…
We consider the photodissociation of ground-state bosonic molecules trapped in an optical lattice potential into two-component fermionic atoms. The system is assumed to be described by a one-band resonantly-coupled Bose-Fermi Hubbard model.…
Odd-diffusive systems are characterized by transverse responses and exhibit unconventional behaviors in interacting systems. To address the dynamical interparticle rearrangements in a minimal system, we here exactly solve the problem of two…
The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small active spaces of ~20 electrons in ~20 orbitals…
The standard model of enhanced ionic conductivities in solid electrolyte heterostructures follows from a continuum mean-field description of defect distributions that makes no reference to crystalline structure. To examine ionic transport…
The formation of two-dimensional metal-organic frameworks (MOFs) on an inert surface of a topological insulator (TI) is a pathway to engineer quantum materials with exotic properties. MOFs featuring ferromagnetically coupled metal atoms are…
A series of Cerium based heavy fermion materials is studied using a combination of local density functional theory and many-body Gutzwiller approximation. Computed orbial dependent electronic mass enhancements parameters are compared with…
In the recent work of S. Sharma \emph{et al.}, (arxiv.org: arxiv:0912.1118), a single-electron spectrum associated with the natural orbitals was defined as the derivative of the total energy with respect to the occupation numbers at half…