Related papers: Self Interaction Corrected Density Functional Theo…
Long-range charge-transfer excitations pose a major challenge for time-dependent density functional approximations. We show that spin-symmetry-breaking offers a simple solution for molecules composed of open-shell fragments, yielding…
We investigate the use of orbital-optimized references in conjunction with single-reference coupled-cluster theory with single and double substitutions (CCSD) for the study of core excitations and ionizations of 18 small organic molecules,…
In first-principles calculations, hybrid functional is often used to improve accuracy from local exchange correlation functionals. A drawback is that evaluating the hybrid functional needs significantly more computing effort. When…
Reduced-density-matrix-functional theory is applied to open-shell systems. We introduce a spin-restricted formulation by appropriately expressing approximate correlation-energy functionals in terms of spin-dependent occupation numbers and…
In unparticle physics, operators of the conformal sector have self-interactions, and these are unsuppressed for strong coupling. The 3-point interactions are completely determined by conformal symmetry, up to a constant. We do not know of…
Chiral induced spin selectivity (CISS) describes efficient spin filtering by chiral molecules. This phenomenon has led to nanoscale manipulation of quantum spins with promising applications to spintronics and quantum computing, since its…
We theoretically investigate the dynamics of modulation instability (MI) in two-dimensional spin-orbit coupled Bose-Einstein condensates (BECs). The analysis is performed for equal densities of pseudo-spin components. Different combination…
In exotic atomic systems with hadronic constituent particles, it is notoriously difficult to estimate the strong-interaction correction to energy levels. It is well known that, due to the strength of the nuclear interaction, the problem…
A simulation study of measurements of neutral current structure functions of the nucleon at the future high-energy and high-luminosity polarized electron-ion collider (EIC) is presented. A new series of $\gamma-Z$ interference structure…
We present a rigorous framework that combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into short-range and long-range components. Short-range…
Spin-currents and non-abelian gauge potentials in electronic systems can be treated by spin-current-density functional theory, whose main input is the exchange-correlation (xc) energy expressed as a functional of spin-currents. Constructing…
Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…
We study the effects of inelastic dark matter self-interactions on the internal structure of a simulated Milky Way (MW)-size halo. Self-interacting dark matter (SIDM) is an alternative to collisionless cold dark matter (CDM) which offers a…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…
We study $N$ interacting massless Dirac fermions confined in a two-dimensional quantum dot. Physical realizations of this problem include a graphene monolayer and the surface state of a strong topological insulator. We consider both a…
The self-screening error in electronic structure theory is the part of the self-interaction error that would remain within the $GW$ approximation if the exact dynamically screened Coulomb interaction, $W$, were used, causing each electron…
The topology of cosmic reionization, the sizes, shapes, and connectivity of ionized bubbles is a primary observable of next-generation 21\,cm experiments. We show that this topology is sensitive to the microphysics of dark matter.…
Ensemble density-functional theory (eDFT) suffers from the so-called "ghost interaction" error when approximate exchange-correlation functionals are used. In this work, we present a rigorous ghost interaction correction (GIC) scheme in the…
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 present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…