Related papers: A self-interaction corrected pseudopotential schem…
Non-covalent interactions (NCIs) play a crucial role in biology, chemistry, material science, and everything in between. To improve pure quantum-chemical simulations of NCIs, we propose a methodology for constructing approximate correlation…
We provide a theory of laser-induced interaction between spins localized by impurity centers in a semiconductor host. By solving exactly the problem of two localized spins interacting with one itinerant exciton, an analytical expression for…
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…
Electronic spin defects in the environment of an optically-active spin can be used to increase the size and hence the performance of solid-state quantum registers, especially for applications in quantum metrology and quantum communication.…
All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic…
The Perdew-Zunger(PZ) self-interaction correction (SIC) was designed to correct the one-electron limit of any approximate density functional for the exchange-correlation (xc) energy, while yielding no correction to the exact functional.…
Interfacing magnetism with superconducting condensates is rapidly emerging as a viable route for the development of innovative quantum technologies. In this context, the development of rational design strategies to controllably tune the…
Correlated quantum systems feature a wide range of nontrivial effects emerging from interactions between their constituting particles. In nonequilibrium scenarios, these manifest in phenomena such as many-body insulating states and…
Nonlocal spin polarization phenomena are thoroughly investigated in the devices made of chiral metallic single crystals of CrNb$_3$S$_6$ and NbSi$_2$ as well as of polycrystalline NbSi$_2$. We demonstrate that simultaneous injection of…
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
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…
Magnetosensitive spin-correlated radical-pairs (SCRPs) offer a promising platform for noise-robust quantum metrology. However, unavoidable interradical interactions, such as electron-electron dipolar and exchange couplings, alongside…
Quantum nuclear effects and anharmonicity impact a wide range of functional materials and their properties. One of the most powerful techniques to model these effects is the Stochastic Self-Consistent Harmonic Approximation (SSCHA).…
The $\Lambda$CDM model, while successful on large cosmological scales, faces challenges on small scales. A promising solution posits that dark matter (DM) exhibits strong self-interaction, enhanced through the narrow resonance or Sommerfeld…
We present a self-consistent real space formulation of spin-fluctuation mediated d-wave pairing. By calculating all relevant inhomogeneous spin and charge susceptibilities in real space within the random phase approximation (RPA), we obtain…
We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional…
The LSDA+U approach to density functional theory is carefully reanalyzed. Its possible link to single-particle Green's function theory is occasionally discussed. A simple and elegant derivation of the important sum rules for the on-site…
The study of effective potential for the scalar Lee-Wick pseudo-electrodynamics in one-loop is presented in this letter. The planar and non-local Lee-Wick pseudo-electrodynamics is so coupled to a complex scalar field sector in 1+2…
We discuss a self-consistent scheme for treating the optical response of large, hybrid networks of semiconducting quantum dots (SQDs) and plasmonic metallic nanoparticles (MNPs). Our method is efficient and scalable and becomes exact in the…
Spin-mechanical hybrid systems have been widely used in quantum information processing. However, the spin-mechanical interaction is generally weak, making it a critical challenge to enhance the spin-mechanical interaction into the strong…