Related papers: Self Interaction Corrected Density Functional Theo…
Small system sizes are a well known source of error in DFT calculations, yet computational constraints frequently dictate the use of small supercells, often as small as 96 atoms in oxides and compound semiconductors. In ionic compounds,…
The electronic structures of several actinide solid systems are calculated using the self-interaction corrected local spin density approximation. Within this scheme the $5f$ electron manifold is considered to consist of both localized and…
Chirality-induced spin selectivity (CISS) refers to an ability to induce a spin polarization of an electron transmitted through chiral materials. An important experimental observation is that incredibly large spin polarization is realized…
Ground-state properties of the non-interacting symmetric single-impurity Anderson model (SIAM) are derived from the corresponding eigenenergy equation. Explicit formulae are given for the ground-state energy, the hybridization, and the…
The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…
Approximate exchange-correlation functionals built by modeling in a non-linear way the adiabatic connection (AC) integrand of density functional theory have many attractive features, being virtually parameters-free and satisfying different…
We examine whether the self interaction correction method by Harrison, which does not introduce the spherical single particle density approximation to energy functional, can be applied to Na clusters. We show that it does not work well,…
We study transport properties of weakly interacting spinless electrons in one-dimensional single channel quantum wires. The effects of interaction manifest as three-particle collisions due to the severe constraints imposed by the…
The nuclear spins of ionized donors in silicon have become an interesting quantum resource due to their very long coherence times. Their perfect isolation, however, comes at a price, since the absence of the donor electron makes the nuclear…
We show that the spin-current response of a semiconductor crystal to an external electric field is considerably more complex than previously assumed. While in systems of high symmetry only the spin-Hall components are allowed, in systems of…
Current-spin density functional theory (CSDFT) provides a framework to describe interacting many-electron systems in a magnetic field which couples to both spin- and orbital-degrees of freedom. Unlike in usual (spin-) density functional…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
We present and test a new approximation for the exchange-correlation (xc) energy of Kohn-Sham density functional theory. It combines exact exchange with a compatible non-local correlation functional. The functional is by construction free…
We derive from the subleading contributions to the chiral three-nucleon force (short-range terms and relativistic corrections, published in Phys. Rev. C84, 054001 (2011)) a density-dependent two-nucleon interaction $V_\text{med}$ in…
A successful and promising device for the physical implementation of electron spin-valley based qubits is the Transition Metal Dichalcogenide monolayer (TMD-ML) semiconductor quantum dot. The electron spin in TMD-ML semiconductor quantum…
Coulomb interactions are present in a wide variety of all-atom force fields. Spherical truncations of these interactions permit fast simulations but are problematic due to their incorrect thermodynamics. Herein we demonstrate that simple…
Using density functional theory, we investigate fluctuations of the ground state energy of spin-polarized, disordered quantum dots in the metallic regime. To compare to experiment, we evaluate the distribution of addition energies and find…
The strong-interaction functionals $W_\infty[n]$ and ${W'}_\infty[n]$ play an important role in the adiabatic-connection method of Density Functional Theory. The strictly-correlated electron approach can be used to exactly compute these…
Synthetic spin-orbit coupling in cold atoms couples the pseudo-spin and spatial degrees of freedom, and therefore the inherent spin symmetry of the system plays an important role. In systems of two pseudo-spin degrees, two particles contain…
We study the inverse problem of tuning interaction parameters between charged colloidal particles interacting with a hard-core repulsive Yukawa potential, so that they assemble into specified crystal structures. Here, we target the…