Related papers: Modified Opposite-Spin-Scaled Double-Hybrid Functi…
This work is a sequel to our work "The Spin Density Matrix I: General Theory and Exact Master Equations" (eprint arXiv:0708.0644 [cond-mat]). Here we compare pure- and pseudo-spin dynamics using as an example a system of two quantum dots, a…
Range separated hybrid density functionals are very successful in describing a wide range of molecular and solid state properties accurately. Range separated hybrid functionals are designed from spherically averaged or system averaged…
Non-volatile Neuromorphic Computing (NC) elements utilizing Spin Orbit Torque (SOT) provide a viable solution to alleviate the memory wall bottleneck in contemporary computing systems. However, the two challenges, low SOT efficiency and the…
Molybdenum disulfide, $MoS_2$, is a next-generation semiconductor and is frequently integrated into emergent optoelectronic technologies based on two-dimensional materials. Here, we present a method that provides direct optical feedback on…
Orthogonal circularly polarized light is essential for multiplexing tunable metasurfaces. Mainstream spin-decoupled metasurfaces, consisting of numerous meta-atoms with mirror symmetry, rely on the cooperative modulation of the…
We present the theory and implementation of a fully variational wave function -- density functional theory (DFT) hybrid model, which is applicable to many cases of strong correlation. We denote this model the multiconfigurational…
Following earlier work [Mehta, N.; Martin, J. M. L.; J. Chem. Theory Comput. 2022, 18, acs.jctc.2c00426] that showed how the slow basis set convergence of double hybrid density functional theory can be obviated by the use of F12 explicit…
The longitudinal polarisation transfer from muons to lambda and anti-lambda hyperons, D_LL, has been studied in deep inelastic scattering off an unpolarised isoscalar target at the COMPASS experiment at CERN. The spin transfers to lambda…
First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…
We investigate the spin species relevant for the spin-dependent recombination used for the electrical readout of coherent spin manipulation in phosphorus-doped silicon. Via a multi-frequency pump-probe experiment in pulsed electrically…
In this study, the performance of the doubles-corrected higher random-phase approximation (HRPA(D)) has been investigated in calculations of NMR spin-spin coupling constants (SSCCs) for 58 molecules with the experimental values used as the…
High electronic transport and reasonable chemical stability of molybdenum disulfide (MoS$_2$) make it very suitable for electrochemical applications. However, its energy storage capacity is still low compared with other nanostructures. In…
We examine the application of the recently developed dual basis methods of Head-Gordon and co-workers to double hybrid density functional computations. Using the B2-PLYP, B2GP-PLYP, DSD-BLYP and DSD-PBEP86 density functionals, we assess the…
Spin-orbit coupling (SOC) lifts molecular orbital degeneracy, enabling bi-level electronic platforms suitable for next-generation digital devices. However, common light-atom molecular feedstocks exhibit weak SOC due to the absence of heavy…
Second-order Moller-Plesset perturbation theory (MP2) provides accurate correlation energies for periodic systems but suffers from finite-size errors (FSEs) that have inverse volume scaling due to the Coulomb kernel singularity in…
We develop a non-linear and non-empirical (nlane) double hybrid density functional derived from an accurate interpolation of the adiabatic connection in density functional theory, incorporating the correct asymptotic expansions. By bridging…
We report an improved photosensitivity in few-layer tin disulfide (SnS2) field-effect transistors (FETs) following doping with CdSe/ZnS core/shell quantum dots (QDs). The hybrid QD-SnS2 FET devices achieve more than 500 percent increase in…
Quantum localization via atomic point defects in semiconductors is of significant fundamental and technological importance. Quantum defects in monolayer transition-metal dichalcogenide semiconductors have been proposed as stable and…
FePS3 is a layered van der Waals (vdW) Ising antiferromagnet that has recently been studied in the context of true 2D magnetism, and emerged as an ideal material platform for investigating strong spin-phonon coupling, and non-linear…
For electronic systems with multi-reference (MR) character, Kohn-Sham density functional theory (KS-DFT) with the conventional exchange-correlation (xc) energy functionals can lead to incorrect spin densities and related properties. For…