Related papers: Exchange-Correlation Functionals in 2D Materials: …
The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…
Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…
We derive and validate a quantitative analytical model of the near-field electrostatic effects in the vicinity (>=3\AA) of two-dimensional (2D) materials. In solving the Poisson equation of a near-planar point charge ansatz for the…
Thermal equations of state (EoS) are essential in several scientific domains. However, experimental determination of EoS parameters may be limited at extreme conditions, therefore, {\it ab~initio} calculations have become an important…
The past decade has been especially creative for spintronics since the (re)discovery of various two dimensional (2D) materials. Due to the unusual physical characteristics, 2D materials have provided new platforms to probe the spin…
As the continuing down-scaling of field-effect transistors (FETs) in more-than-Moore integrated circuits, finding new functional two-dimensional (2D) materials with a higher dielectric constant (high-k) serve as gate dielectrics is…
Machine learning techniques have received growing attention as an alternative strategy for developing general-purpose density functional approximations, augmenting the historically successful approach of human designed functionals derived…
With the increasing interplay between experimental and computational approaches at multiple length scales, new research directions are emerging in materials science and computational mechanics. Such cooperative interactions find many…
The study of van der Waals (vdW) materials has seen increased interest in recent years, due to the wide range of uses for these materials because of their unique mechanical, electronic, and optical properties. This area has recently…
The integration of 2D materials with artificially textured substrates offers exceptional opportunities for engineering novel functional devices. A straightforward technological route towards such devices is a mechanical dry or wet transfer…
Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the exchange-correlation functional. By inclusion of the kinetic…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
The concept of swapping the two most important spin interactions -- exchange and spin-orbit coupling -- is proposed based on two-dimensional multilayer van der Waals heterostructures. Specifically, we show by performing realistic ab initio…
Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…
A large number of novel two-dimensional (2D) materials are constantly discovered and deposed into the databases. Consolidate implementation of machine learning algorithms and density functional theory (DFT) based predictions have allowed…
The end of conventional Dennard scaling and the widening gap between memory bandwidth and arithmetic throughput have made the von Neumann partition a structural bottleneck rather than a transient one. Two-dimensional (2D) materials, with…
The density functional theory (DFT) approximations that are the most accurate for the calculation of band gap of bulk materials are hybrid functionals like HSE06, the MBJ potential, and the GLLB-SC potential. More recently, generalized…
In the field of atomically thin 2D materials, oxides are relatively unexplored in spite of the large number of layered oxide structures amenable to exfoliation. There is an increasing interest in ultra-thin film oxide nanostructures from…
A fascinating photonic platform with a small device scale, fast operating speed, as well as low energy consumption is two-dimensional (2D) materials, thanks to their in-plane crystalline structures and out-of-plane quantum confinement. The…
Despite over a decade of intense research efforts, the full potential of two-dimensional transition metal dichalcogenides continues to be limited by major challenges. The lack of compatible and scalable dielectric materials and integration…