Related papers: Prediction of electronic couplings for molecular c…

Hydrogen bonding is an important non-covalent interaction that plays a major role in molecular self-organization and supramolecular structures. It can be described accurately with ab initio quantum chemical wave function methods, which…

Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure…

The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…

Real-time time-dependent density functional theory (RT-TDDFT) is known to be hindered by the very small time step (attosecond or smaller) needed in the numerical simulation due to the fast oscillation of electron wavefunctions, which…

We present a novel implementation of the first-principles approach to molecular charge transport using the non-equilibrium Green's function formalism in combination with the ADF/BAND periodic band-structure DFT code, together with results…

The accurate prediction of the electronic properties of materials at a low computational expense is a necessary conditions for the development of effective high-throughput quantum-mechanics (HTQM) frameworks for accelerated materials…

In this work, an assessment of the CALPHAD method trained on only density functional theory (DFT) data is performed for the Li-Si binary system, as a case study. Using a parameter sampling approach based on the Bayesian Error Estimation…

The particle-hole interaction problem is longstanding within time-dependent density functional theory (TDDFT) and leads to extreme errors in the prediction of K-edge X-ray absorption spectra (XAS). We derive a linear-response formalism that…

We propose a forecasting technique based on multi-feature data fusion to enhance the accuracy of an electric vehicle (EV) charging station load forecasting deep-learning model. The proposed method uses multi-feature inputs based on…

The low energy band structure near the band gap determines the electrical performance of thermoelectric materials. Here, by using the hybrid-density functional theory (hybrid-DFT) calculations, we calculate the low energy band structure of…

A central challenge in high throughput density functional theory (HT-DFT) calculations is selecting a combination of input parameters and post-processing techniques that can be used across all materials classes, while also managing…

Accurate charge densities are central to electronic-structure theory, but computing charge-state-dependent densities with density functional theory remains too expensive for large-scale screening and defect workflows. We present ChargeFlow,…

The charge-density response of extended materials is usually dominated by the collective oscillation of electrons, the plasmons. Beyond this feature, however, intriguing many-body effects are observed. They cannot be described by one of the…

The strong coupling Eliashberg theory plus vertex correction is used to calculate maps of transition temperature (Tc) in parameter-space characterizing superconductivity. Based on these Tc maps, crossover behaviors are found when…

Electric Vehicle (EV) fast charging stations require forecasting techniques both at the single charger level and aggregated level. While for the latter several models exist, forecasting individual EV charging profiles is still underexplored…

Knowing the rate at which particle radiation releases energy in a material, the stopping power, is key to designing nuclear reactors, medical treatments, semiconductor and quantum materials, and many other technologies. While the nuclear…

A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimation of band gaps in standard DFT approximations, a number of…

We show an efficient way to compute the electron-phonon coupling constant, $\lambda$, and the superconducting transition temperature, Tc from first-principles calculations. This approach gives rapid convergence of Tc with respect to the…

A stochastic approach to time-dependent density functional theory (TDDFT) is developed for computing the absorption cross section and the random phase approximation (RPA) correlation energy. The core idea of the approach involves…

A complete understanding of a material requires both knowledge of the excited states as well as of the ground state. In particular, the low energy excitations are of utmost importance while studying the electronic, magnetic, dynamical, and…