Related papers: Accurate prediction of the properties of materials…
Using the Gaussian-03 for ab initio calculations, we have studied interaction of different acid molecules with a single water molecule. The molecular and supermolecular optimized structures were found with the Becke-3-Lee-Yang-Parr…
We assess the accuracy of six universal machine-learned interatomic potentials (MLIPs) for predicting the temperature and pressure response of materials by molecular dynamics simulations. Accuracy is evaluated across 13 diverse materials…
We assess the accuracy of common hybrid exchange-correlation (XC) functionals (PBE0, PBE0-1/3, HSE06, HSE03, and B3LYP) within Kohn-Sham density functional theory (KS-DFT) for the harmonically perturbed electron gas at parameters relevant…
The mobility of graphene is very high because the quantum Hall effects can be observed even at room temperature. Graphene has the potential of the material for novel devices because of this high mobility. But the energy gap of graphene is…
We present an accurate interatomic potential for graphene, constructed using the Gaussian Approximation Potential (GAP) machine learning methodology. This GAP model obtains a faithful representation of a density functional theory (DFT)…
This work proposes a new efficient approach for calculating the bending stiffness of two-dimensional materials using simple atomistic tests on small periodic unit cells. The tests are designed such that bending deformations are dominating…
We present an interface between the Vienna \textit{Ab initio} Simulation Package (VASP) and the EPW software for calculating materials properties governed by electron-phonon (e-ph) interactions. Computation of the e-ph matrix elements with…
The enhanced degradation of organophosphorous-based chemical warfare agents (CWAs) on metal-oxide surfaces holds immense promise for neutralization efforts; however, the underlying mechanisms in this process remain poorly understood. We…
We introduce interatomic potentials for tungsten in the bcc crystal phase and its defects within the Gaussian Approximation Potential (GAP) framework, fitted to a database of first principles density functional theory (DFT) calculations. We…
Using the Gaussian-03 for ab initio calculations, interactions of various acid molecules with a single water molecule were studied. The molecular and supermolecular optimized structures were found with the Becke-3-Lee-Yang-Parr…
The first part of this article centers on the fact that key features of the dynamical response of weakly-correlated materials (the alkalis, Al), have been found experimentally to differ qualitatively from simple-model behavior. In the…
Vibrational properties of solids are key to determining stability, response and functionality. However, they are challenging to computationally predict at Ab-Initio accuracy, even for elemental systems. Ab-Initio methods for modeling atomic…
The conformational properties of linear alkanes, C$_n$H$_{2n+2}$, have been of intense interest for many years. Experiments and corresponding electronic structure calculations were first reported in the mid-2000s and continue to the present…
High-entropy alloys (HEAs) exhibit exceptional catalytic performance due to their complex surface structures. However, the vast number of active binding sites in HEAs, as opposed to conventional alloys, presents a significant computational…
Triphosphides, with a chemical formula of XP$_3$ (X is a group IIIA, IVA, or VA element), have recently attracted much attention due to their great potential in several applications. Here, using density functional theory calculations, we…
A study of parameter sensitivity of nuclear energy density functionals, initiated in the first part of this work \cite{NV.16}, is extended by the inclusion of data on ground-state properties of finite nuclei in the application of the…
In order to perform automated calculations of defect and dopant properties in semiconductors and insulators, we developed a software package, Defect and Dopant ab-initio Simulation Package (DASP), which is composed of four modules for…
We present a study on the transport and materials properties of aluminum spanning from ambient to warm dense matter conditions using a machine-learned interatomic potential (ML-IAP). Prior research has utilized ML-IAPs to simulate phenomena…
Materials with van der Waals-bonding are known to exhibit quantum confinement effect, in which the electronic bandgap of the three-dimensional (3D) realization of a material is lower than that of its two-dimensional (2D) counterpart.…
The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…