Related papers: Energy Level Alignment at Molecule-Metal Interface…
Predictive simulation of electrochemical interfaces requires atomistic models that capture reactive bond rearrangements, long-range electrostatics, and charge distributions reflecting the electronic distinctness of electrode and…
Surfaces are at the frontier of every known solid. They provide versatile supports for functional nanostructures and mediate essential physicochemical processes. Being intimately related with 2D materials, interfaces and atomically thin…
Transition metal oxides belong to a genre of quantum materials essential for the exploration of theoretical methods for quantifying electronic correlation. Finding an efficient and accurate first principles method for the assertion of such…
First-principles investigations of electron-phonon interactions (EPIs) play a crucial role in understanding a wide range of phenomena in physics and materials science. Among various approaches, the finite difference method offers a direct…
By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem DFT has recently emerged as a powerful tool for reducing the computational scaling of Kohn--Sham DFT. To date,…
The construction of meta generalized gradient approximations based on the density matrix expansion (DME) is considered as one of the most accurate technique to design semilocal exchange energy functionals in two-dimensional density…
We construct range-separated double-hybrid schemes which combine coupled-cluster or random-phase approximations with a density functional based on a two-parameter Coulomb-attenuating-method-like decomposition of the electron-electron…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
An accurate description of electron correlation is one of the most challenging problems in quantum chemistry. The exact electron correlation can be obtained by means of full configuration interaction (FCI). A simple strategy for…
A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
This paper provides an accurate theoretical defect energy database for pure and Bi-containing III-V (III-V:Bi) materials and investigates efficient methods for high-throughput defect calculations based on corrections of results obtained…
Heterostructures composed of transition metal dichalcogenides (TMDCs) and organic molecules have been extensively explored for optoelectronic devices. To maximize their application potential, it is essential to investigate the electronic…
The electron-electron interactions affect the low-energy excitations of an electronic system and induce deformations of the Fermi surface. These effects are especially important in anisotropic materials with strong correlations, such as…
We systematically study the nuclear level densities of superheavy nuclei, including odd systems, using the single-particle energies obtained with the Woods-Saxon potential diagonalization. Minimization over many deformation parameters for…
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…
We study the variation of electron transmission through Au-S-benzene-S-Au junctions and related systems as a function of the structure of the Au:S contacts. For junctions with semi-infinite flat Au(111) electrodes, the highly coordinated…
Level density $\rho$ is derived for a finite system with strongly interacting nucleons at a given energy E, neutron N and proton Z particle numbers, projection of the angular momentum M, and other integrals of motion, within the…
The computational prediction of the structure and stability of hybrid organic-inorganic interfaces provides important insights into the measurable properties of electronic thin film devices, coatings, and catalyst surfaces and plays an…
Energy and charge transfer across metal-semiconductor interfaces are the fundamental driving forces for a broad range of applications, such as computing, energy harvesting, and photodetection. However, the exact roles and physical…