Related papers: Efficient Band Structure Calculation for Transitio…
The systematic underestimation of band gaps is one of the most fundamental challenges in semilocal density functional theory (DFT). In addition to hindering the application of DFT to predicting electronic properties, the band gap problem is…
The inclusion of the global effects of semiconductor doping poses a unique challenge for first-principles simulations, because the typically low concentration of dopants renders an explicit treatment intractable. In systems which do not…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
A practical computational scheme based on time-dependent density functional theory (TDDFT) and ultrasoft pseudopotential (USPP) is developed to study electron dynamics in real time. A modified Crank-Nicolson time-stepping algorithm is…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…
Among non-Hermitian systems, pseudo-Hermitian phases represent a special class of physical models characterized by real energy spectra and by the absence of non-Hermitian skin effects. Here, we show that several pseudo-Hermitian phases in…
In this work, we propose a multi-scale protocol for routine theoretical studies of chemical reaction mechanisms. The initial reaction paths of our investigated systems are sampled using the Nudged-Elastic Band (NEB) method driven by a cheap…
A remarkable consequence of the Hohenberg-Kohn theorem of density functional theory is the existence of an injective map between the electronic density and any observable of the many electron problem in an external potential. In this work,…
Layered indium selenides ($In_{2}Se_{3}$) have recently been discovered to host robust out-of-plane and in-plane ferroelectricity in the $\alpha$ and $\beta$' phases, respectively. In this work, we utilise angle-resolved photoelectron…
In the pursuit of advancing solar energy technologies, this study presents 20 direct and quasi-direct band gap silicon crystalline semiconductors that satisfy the Shockley-Queisser limit, a benchmark for solar cell efficiency. Employing two…
We describe procedures to obtain the electronic structure of disordered systems using either tight binding like models or quite directly from ab inito density functional band structure calculations. The band structure is calculated using…
The LDA-1/2 method for self-energy correction is a powerful tool for calculating accurate band structures of semiconductors, while keeping the computational load as low as standard LDA. Nevertheless, controversies remain regarding the…
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…
The spectral numerical mode-matching (SNMM) method is developed to simulate the 3D layered multi-region structures. The SNMM method is a semi-analytical solver having the properties of dimensionality reduction to reduce computational costs;…
The Scaled Boundary Finite Element Method (SBFEM) is a technique in which approximation spaces are constructed using a semi-analytical approach. They are based on partitions of the computational domain by polygonal/polyhedral subregions,…
Kohn-Sham density functional theory (DFT) has long struggled with the accurate description of strongly correlated and open shell systems and improvements have been minor even in the newest hybrid functionals. In this Letter we treat the…
Operando impedance measurements are promising for monitoring batteries in the field. In this work, we present pseudo-random sequences for low-cost operando battery impedance measurements. The quadratic-residue ternary sequence and…
A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy…
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…
Constant-potential molecular dynamics (MD) simulations are indispensable for understanding the capacitance, structure, and dynamics of electrical double layers (EDLs) at the atomistic level. However, the classical constant-potential method,…