Related papers: An efficient method for hybrid density functional …
We revise the Kubo formula for the electric dc conductivity in the presence of spin-orbit coupling (SOC). We discover that each velocity operator that enters this formula differs from $\partial H/\partial \boldsymbol p$, where $H$ is the…
We present an efficient real space formalism for hybrid exchange-correlation functionals in generalized Kohn-Sham density functional theory (DFT). In particular, we develop an efficient representation for any function of the real space…
With huge design spaces for unique chemical and mechanical properties, we remove a roadblock to computational design of {high-entropy alloys} using a metaheuristic hybrid Cuckoo Search (CS) for "on-the-fly" construction of Super-Cell Random…
Measuring the magnetoresistance (MR) of ultraclean {\it GaAs} two-dimensional holes in a large $r_s$ range of 20-50, two striking behaviors in relation to the spin-orbit coupling (SOC) emerge in response to strong electron-electron…
The interplay between spin and orbital degrees of freedom gives rise to a variety of emergent phases in correlated 4d and 5d transition-metal systems. Strong spin-orbit coupling (SOC) significantly alters Jahn-Teller (JT) physics, often…
Quantum statistics and symmetrization dictate that identical fermions do not interact via s-wave collisions. However, in the presence of spin-orbit coupling (SOC), fermions prepared in identical internal states with distinct momenta become…
Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…
Analytic continuation (AC) from imaginary-time Green's function to spectral function is essential in the numerical analysis of dynamical properties in quantum many-body systems. However, this process faces a fundamental challenge: it is an…
Unitary Coupled Cluster (UCC) theory is a promising variational method for electronic structure calculations, especially for strongly correlated systems and quantum computers. However, its practical application is limited by the steep…
The electronic structure and magnetic properties of CaCr$\mathrm{O}_3$ have been calculated by two methods, including hybrid-exchange density-function theory and density-functional theory + $U$. The computed densities of states from both of…
The essential role of synthetic spin-orbit coupling in discovering new topological matter phases with cold atoms is widely acknowledged. However, the engineering of spin-orbit coupling remains unclear for arbitrary-spin models due to the…
We report a new type of spin-orbit coupling (SOC) called geometric SOC. Starting from the relativistic theory in curved space, we derive an effective nonrelativistic Hamiltonian in a generic curve embedded into flat three dimensions. The…
Spin-orbit coupling (SOC) plays a crucial role in determining the spin structure of an odd parity psedospin-triplet Cooper pairing state. Here, we present a thorough study of how SOC lifts the degeneracy among different p-wave…
We present a critical analysis of the popular fragment-orbital density-functional theory (FO-DFT) scheme for the calculation of electronic coupling values. We discuss the characteristics of different possible formulations or 'flavors' of…
This paper considers the problem of real-time mode scheduling in linear time-varying switched systems subject to a quadratic cost functional. The execution time of hybrid control algorithms is often prohibitive for real-time applications…
The consistency between the exchange-correlation functional used in pseudopotential construction and in the actual density functional theory calculation is essential for the accurate prediction of fundamental properties of materials.…
We investigated the reliability and applicability of so-called magnetic force linear response method to calculate spin-spin interaction strengths from first-principles. We examined the dependence on the numerical parameters including the…
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…
Recent measurements on MgV$_2$O$_4$ single crystal have reignited the debate on the role of spin-orbit (SO) coupling in dictating the orbital order in Vanadium spinel systems. Density functional theory calculations were performed using the…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…