相关论文: A precaution for the hybrid density functional cal…

An accurate description of the two-electron density, crucial for magnetic coupling in spin systems, provides in general a major challenge for density functional theory calculations. It affects, e.g., the calculated zero-field splitting…

We employ reduced density-matrix functional theory in the calculation of the fundamental gap of open-shell systems. The formula for the calculation of the fundamental gap is derived with special attention to the spin of the neutral and the…

Density functional theory (DFT) is widely used to predict chemical properties, but its accuracy is limited by functional approximations and their approximate self-consistent densities. Density-corrected DFT (DC-DFT) is the study of the…

Hole spin qubits in Ge/GeSi heterostructures benefit from the clean environment of epitaxial interfaces and from the intrinsic spin-orbit coupling that enables efficient electrical control, which makes them promising candidates for quantum…

We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE) and the strongly…

We describe theoretically the process of multi-beam reflection in a two-dimensional electron system with a lateral potential barrier. Due to spin-orbital interaction, the reflection process leads to the formation of three beams with…

We determine the spin susceptibility $\chi$ in the weak interaction regime of a tunable, high quality, two-dimensional electron system in a GaAs/AlGaAs heterostructure. The band structure effects, modifying mass and g-factor, are carefully…

The construction of non-empirical density functional approximations is typically guided by the satisfaction of exact constraints. An important constraint is the recovery of the gradient expansion for slowly varying electron densities. In…

We have developed an ensemble density functional theory which includes spin degrees of freedom for nonuniform quantum Hall systems. We have applied this theory using a local-spin-density approximation to study the edge reconstruction of…

It is believed that the density functional theory (DFT) describes most elements with s, p and d orbitals very well, except some materials that having strongly localized and correlated valence electrons. In this work, we find that the widely…

A major challenge in using spin-flip time-dependent density functional theory (SF-TD-DFT) for spin-flip-down excitations is the presence of spin contamination. While several improved methods have been developed in the past, a simple and…

We report tests of various density functionals for ferromagnetic, Fe, Co and Ni with a focus on characterizing the behavior of the so-called strongly constrained and appropriately normed (SCAN) functional. It is found that SCAN is closer in…

It has long been assumed that the inversion asymmetry-induced Rashba spin splitting in two-dimensional (2D) systems at zero magnetic field is proportional to the electric field that characterizes the inversion asymmetry of the confining…

Experimental studies of the oxygen reduction reaction (ORR) at nitrogen doped graphene electrodes have reported a remarkably low overpotential, on the order of 0.5 V, similar to Pt based electrodes. Theoretical calculations using density…

On the quest to understand and reduce environmental noise in Si spin qubits, hyperfine interactions between electron and nuclear spins impose a major challenge. Silicon is a promising host material because one can enhance the spin coherence…

We describe the behavior of the Perdew-Zunger self-interaction-corrected local density approximation (SIC-LDA) functional when implemented in a plane-wave pseudopotential formalism with Wannier functions. Prototypical semiconductors and…

A new class of orbital-dependent exchange-correlation (xc) potentials for applications in noncollinear spin-density-functional theory is developed. Starting from the optimized effective potential (OEP) formalism for the exact exchange…

In the study of open quantum systems, one of the most common ways to describe environmental effects on the reduced dynamics is through the spectral density. However, in many models this object cannot be computed from first principles and…

Open-shell nanographenes offer a controlled setting to study correlated magnetism emerging from $\pi$-electron systems. We analyze oligo(indenoindene) molecules, non-bipartite carbon ladders whose tight-binding spectra feature a gapped,…

Accurate description of the excess charge in water cluster anions is challenging for standard semi-local and (global) hybrid density functional approximations (DFAs). Using the recent unitary invariant implementation of the Perdew-Zunger…