Related papers: Machine learning band gaps from the electron densi…
Recent theoretical work has provided evidence that hybrid functionals, which include a fraction of exact (Hartree Fock) exchange in the density functional theory (DFT) exchange and correlation terms, significantly improve the description of…
Hybrid functionals have been considered insufficiently reliable for the prediction of band gaps in solids and surfaces. We revisit this issue with a new generation of optimally-tuned range-separated hybrid functionals, focusing on the…
Derived from the regular perturbation treatment of the nonlinear Schrodinger equation, a machine learning-based scheme to mitigate the intra-channel optical fiber nonlinearity is proposed. Referred to as the perturbation theory-aided (PA)…
The structural, electronic, dielectric and vibrational properties of zinc-blende (ZB) InAs were studied within the framework of density functional theory (DFT) by employing local density approximation and norm-conserving pseudopotentials.…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
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…
Recently in the Wien2k code, the modified Becke-Johnson potential (mBJLDA) was implemented. As the authors [{\em Phys.Rev.Lett.} 102, 226401 (2009)] point, this potential reproduces the band gap of semiconductors with improved accuracy. In…
Reconstructing a density of states or similar distribution from moments or continued fractions is an important problem in calculating the electronic and vibrational structure of defective or non-crystalline solids. For single bands a…
Machine-learning interatomic potentials (MLIPs) have enabled molecular dynamics at near ab initio accuracy, yet remain limited to energies and forces by construction, leaving electronic observables such as dipole moments and…
The paper deals with optimization of the acoustic band gaps computed using the homogenized model of strongly heterogeneous elastic composite which is constituted by soft inclusions periodically distributed in stiff elastic matrix. We employ…
The Semiempirical Pseudopotential Method (SEPM) has emerged as a valuable tool for accurately determining band structures, especially in the realm of low-dimensional materials. SEPM operates by utilizing atomic pseudopotentials, which are…
Reduced density matrix functional theory for the case of solids is presented and a new exchange correlation functional based on a fractional power of the density matrix is introduced. We show that compared to other functionals, this…
Accurate prediction of electronic band gaps in halide perovskites using density functional theory is crucial for optoelectronic applications. Standard hybrid functionals like HSE and PBE0 are becoming computationally accessible, yet can…
We present first-principles many-body perturbation theory calculations of the quasiparticle electronic structure and of the optical response of HfO$_2$ polymorphs. We use the $GW$ approximation including core electrons by the projector…
The quantitative information on the spectral gaps for the linearized Boltzmann operator is of primary importance on justifying the Boltzmann model and study of relaxation to equilibrium. This work, for the first time, provides numerical…
We report the calculated fundamental band gaps of \emph{wurtzite} ternary alloys Zn$_{1-x}$M$_x$O (M=Mg, Cd) and the band offsets of the ZnO/Zn$_{1-x}$M$_x$O heterojunctions, these II-VI materials are important for electronics and…
Eliashberg theory is used to investigate the range of thermodynamic properties possible within a two-band model for s-wave superconductivity and to identify signatures of its two-band nature. We emphasize dimensionless BCS ratios (those for…
Predicting electronic band structures from crystal structures is crucial for understanding structure-property correlations in materials science. First-principles approaches are accurate but computationally intensive. Recent years, machine…
We present excited states density functional theory (DFT) to calculate band gap for semiconductors and insulators. For the excited states exchange-correlation functional, we use a simple local density approximation (LDA) like functional and…
The properties of a semiconductor get drastically modified when the crystal point group symmetry is broken under an arbitrary strain. We investigate the family of semiconductors consisting of GaAs, GaSb, InAs and InSb, considering their…