Related papers: Spin Current Density Functional Theory of the Quan…
Understanding the dynamic behavior of polar fluids is essential for modeling complex systems such as electrolytes and biological media. In this work, we develop and apply a Stochastic Density Functional Theory (SDFT) framework to describe…
Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…
We formulate a time-dependent density-matrix functional theory (TDDMFT) approach for higher-order correlation effects like biexcitons in optical processes in solids based on the reduced two-particle density-matrix formalism within the…
We present a generalized extension of the recently developed electron/hole-transfer Dynamically-weighted State-Averaged Constrained CASSCF (eDSC/hDSC) method to model charge transfer in the presence of spin-orbit coupling (SOC) for systems…
Motivated by the insulating behavior of $\alpha$-(BEDT-TSeF)$_2$I$_3$ at low temperatures ($T$'s), we first performed first-principles calculations based on the crystal structural data at 30 K under ambient pressure, and we constructed a…
We consider a system of particles interacting via a purely repulsive, soft-core potential recently introduced to model effective pair interactions between dendrimers, which is expected to lead to the formation of crystals with multiple…
Nonequilibrium dynamical mean-field theory (DMFT) is developed for the case of the charge-density-wave ordered phase. We consider the spinless Falicov-Kimball model which can be solved exactly. This strongly correlated system is then placed…
In recent years, the theoretical description of electrical noise and fluctuation-induced effects in electrolytes has gained a renewed interest, enabled by stochastic field theories like stochastic density functional theory (SDFT). Such…
We present dynamic density functional theory (DDFT) incorporating general inhomogeneous, incompressible, time dependent background flows and inertia, describing externally driven passive colloidal systems out of equilibrium. We start by…
We propose a generalized Dirac fermion description for the electronic state of graphene terminated by a zigzag edge. This description admits a spin-orbit coupling needed to preserve time-reversal invariance of the zigzag confinement,…
We theoretically investigate electron spin injection and spin-polarization sensitive current detection at Schottky contacts between a ferromagnetic metal and an n-type or p-type semiconductor. We use spin-dependent continuity equations and…
The formalism of density functional theory (DFT) can be easily extended to the time dependent case (TDDFT). However, while in the static case the theory is well established and is expected to be, at least in principle, an exact approach for…
We report various phase transitions in half-Heusler TbPtBi compound using Density Functional Theory (DFT). Specifically, inclusion of spin-orbit coupling (SOC) leads to band inversion resulting in transition from the metallic to the…
Site density functional theory (SDFT) provides a rigorous framework for statistical mechanics analysis of inhomogeneous molecular liquids. The key defining feature of these systems is the presence of two very distinct interactions scales…
van der Waals heterostructures assembled from atomically thin crystals are ideal model systems to study spin-orbital coupled transport because they exhibit a strong interplay between spin, lattice and valley degrees of freedom that can be…
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…
The dynamics of disordered nuclear spin ensembles are the subject of nuclear magnetic resonance studies. Due to the through-space long-range dipolar interaction generically many spins are involved in the time evolution, so that exact brute…
Spin Hall effects are a collection of phenomena, resulting from spin-orbit coupling, in which an electrical current flowing through a sample can lead to spin transport in a perpendicular direction and spin accumulation at lateral…
The fractional quantum Hall effect remains a captivating area in condensed matter physics, characterized by strongly correlated topological order, which manifests as fractionalized excitations and anyonic statistics. Numerical simulations,…
Schwinger boson mean-field theory (SBMFT) is a non-perturbative approach which treats ordered and disordered phases of magnetic systems on equal footing. We leverage its versatility to evaluate the spin correlators which determine…