Related papers: An efficient method for hybrid density functional …
Understanding and controlling the transport properties of interacting fermions is a key forefront in quantum physics across a variety of experimental platforms. Motivated by recent experiments in 1D electron channels written on the…
We present an algorithm for the rapid numerical integration of smooth, time-periodic differential equations with small nonlinearity, particularly suited to problems with small dissipation. The emphasis is on speed without compromising…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
Using first-principles density-functional theory (DFT) calculations, we investigate the 4/3-monolayer structure of Pb on the Si(111) or Ge(111) surface within the two competing structural models termed the H$_3$ and T$_4$ structures. We…
Recently, convex nested stochastic composite optimization (NSCO) has received considerable attention for its applications in reinforcement learning and risk-averse optimization. The current NSCO algorithms have worse stochastic oracle…
We investigate the influence of spin-orbit coupling $\lambda$ in strongly-correlated multiorbital systems that we describe by a three-orbital Hubbard-Kanamori model on a Bethe lattice. We solve the problem at all integer fillings $N$ with…
Iron complexes with a suitable ligand field undergo spin-crossover (SCO), which can be induced reversibly by temperature, pressure or even light. Therefore, these compounds are highly interesting candidates for optical information storage,…
We have studied the spin orbit torque (SOT) in Pt/Co/Ir multilayers with 3 repeats of the unit structure. As the system exhibits oscillatory interlayer exchange coupling (IEC) with varying Ir layer thickness, we compare the SOT of films…
We present a new efficient way to perform hybrid density functional theory (DFT) based electronic structure calculation. The new method uses an interpolative separable density fitting (ISDF) procedure to construct a set of numerical…
The exact formulation of multi-configuration density-functional theory (DFT) is discussed in this work. As an alternative to range-separated methods, where electron correlation effects are split in the coordinate space, the combination of…
We present a natural orbital-based implementation of the intermediate Hamiltonian Fock space coupled-cluster method for (1,1) sector of Fock space. The use of natural orbital significantly reduces the computational cost and can…
Hybrid spin-mechanical systems are a promising platform for future quantum technologies. Usually they require application of additional microwave fields to project integer spin to a readable state. We develop a theory of optically detected…
We investigated effects of a Rashba-type spin-orbit coupling (SOC) on the condensed density and superfluid density tensor of a two-component Fermi gas in the BCS-BEC crossover at zero temperature. In anisotropic three dimensions (3D), we…
Recently several device and circuit design techniques have been explored for applying nano-magnets and spin torque devices like spin valves and domain wall magnets in computational hardware. However, most of them have been focused on…
Phonon frequencies at Gamma-point in non-magnetic rhombohedral phase of LaCoO3 were calculated using density functional theory (DFT) with hybrid exchange correlation functional PBE0. The calculations involved a comparison of results for two…
This chapter provides an introduction to Hybrid High-Order (HHO) methods. These are new generation numerical methods for PDEs with several advantageous features: the support of arbitrary approximation orders on general polyhedral meshes,…
Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…
In our Solar system, spin-orbit coupling is a common phenomenon in binary asteroid systems, where the mutual orbits are no longer invariant due to exchange of angular momentum between translation and rotation. In this work, dynamical…
By incorporating the nonempirical SCAN semilocal density functional [Sun, Ruzsinszky, and Perdew, Phys. Rev. Lett. 115, 036402 (2015)] in the underlying expression of four existing hybrid and double-hybrid models, we propose one hybrid…
Spin-orbit coupling (SOC) is incorporated into the phaseless plane-wave-based auxiliary-field quantum Monte Carlo (pw-AFQMC) method. This integration is implemented using optimized multiple-projector norm-conserving pseudopotentials, which…