Related papers: Energy Level Alignment at Molecule-Metal Interface…
Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-interaction density-functional corrections, are severely affected…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
The Fermi level position in (Ga,Mn)N has been determined from the period-analysis of GaN-related Franz-Keldysh oscillation obtained by contactless electroreflectance in a series of carefully prepared by molecular beam epitaxy…
The synthesis of transition metal heterostructures is currently one of the most vivid fields in the design of novel functional materials. In this paper we propose a simple scheme to predict \emph{band alignment }and \emph{charge transfer}…
Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order M{{\o}}ller-Plesset (MP2) perturbation theory for long-range electron-electron interactions have been…
Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…
We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…
In computational chemistry, accurately predicting molecular configurations that exhibit specific properties remains a critical challenge. Its intricacies become especially evident in the study of molecular aggregates, where the…
Density functionals with a range-separated treatment of the exchange energy are known to improve upon their semilocal forerunners and fixed-fraction hybrids. The conversion of a given semilocal functional into its short-range analog is not…
The nuclear energy density functional method at finite temperature is a useful tool for studies of nuclear structure at high excitation, and also for researches of nuclear matter involved in explosive stellar phenomena and neutron stars.…
We have performed first-principles calculations of Si/SiO$_2$ superlattices in order to examine their electronic states, confinement and optical transitions, using linearized-augmented-plane-wave techniques and density-functional theory.…
Hybrid superconductor-semiconductor devices are currently one of the most promising platforms for realizing Majorana zero modes. Their topological properties are controlled by the band alignment of the two materials, as well as the…
A first-principles approach is demonstrated to calculate the relationship between aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based…
An energy-based liquid-vapor interface detection method is presented using molecular dynamics (MD) simulations of liquid menisci confined between two parallel plates under equilibrium and evaporation/condensation conditions. This method…
Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…
We study the potential and the charge distribution across the interface of a plasma and a dielectric wall. For this purpose, the charge bound to the wall is modelled as a quasi-stationary electron surface layer which satisfies Poisson's…
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…
Scanning Transmission Electron Microscopy (STEM) enables the observation of atomic arrangements at sub-angstrom resolution, allowing for atomically resolved analysis of the physical and chemical properties of materials. However, due to the…
Deep learning techniques have opened a new venue for electronic structure theory in recent years. In contrast to traditional methods, deep neural networks provide much more expressive and flexible wave function ansatz, resulting in better…
Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing…