Related papers: Reactive force field for lithium-aluminum silicate…
Layered transition metal dichalcogenides are emerging as key materials in nanoelectronics and energy applications. Predictive models to understand their growth, thermomechanical properties and interactions with metals are needed in order to…
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
A mathematical framework for reduced density matrix functional theory (RDMFT) is proposed. The work is inspired by and generalizes the work by E.H.~Lieb [E.H. Lieb, Int. J. Quant. Chem. 24(1983), pp.243--277] on density-functional theory…
Ab initio modeling of dynamic structure factors (DSF) and related density response properties in the warm dense matter (WDM) regime is a challenging computational task. The DSF, convolved with a probing X-ray beam and instrument function,…
We investigate crystalline thermodynamic stable lithium silicides phases (LixSiy) with density functional theory (DFT) and a force-field method based on modified embedded atoms (MEAM) and compare our results with experimental data. This…
Titanium carbide and nitride MXenes are two-dimensional inorganic materials that exhibit noteworthy physical and chemical properties. These materials are considered for a variety of technological applications, ranging from energy harvesting…
Diamondoids are promising materials for applications in catalysis and nanotechnology. Since many of their applications are in aqueous environments, to understand their function it is essential to know the structure and dynamics of the water…
Relativistic $^{238}$U+$^{238}$U collisions have recently been used to extract the quadrupole shape of $^{238}$U. In this study, we employ state-of-the-art three-dimensional (3D) lattice covariant density functional theory (CDFT) with…
We present a formulation of spin-conserving and spin-flip, hybrid time-dependent density functional theory (TDDFT), including the calculation of analytical forces, which allows for efficient calculations of excited state properties of…
We investigate Machine-Learned Force Fields (MLFFs) trained on approximate Density Functional Theory (DFT) and Coupled Cluster (CC) level potential energy surfaces for the carbon diamond and lithium hydride solids. We assess the accuracy…
Motivated by its potential use in constraining the structure of 6D renormalization group flows, we determine the low energy dilaton-axion effective field theory of conformal and global symmetry breaking in 6D conformal field theories…
Density functional theory (DFT) serves as the basis for computational discovery in materials science and chemistry, yet each calculation demands extensive human effort: adjusting algorithms when convergence stalls, revising plans when…
Materials engineering using atomistic modeling is an essential tool for the development of qubits and quantum sensors. Traditional density-functional theory (DFT) does however not adequately capture the complete physics involved, including…
We present an approach to generate machine-learned force fields (MLFF) with beyond density functional theory (DFT) accuracy. Our approach combines on-the-fly active learning and $\Delta$-machine learning in order to generate an MLFF for…
The effective on-site Coulomb interaction (Hubbard $U$) between 5$f$ electrons in actinide metals (Th-Cf) is calculated with the framework of density-functional theory (DFT) using linear response approach. The $U$ values seldom rely on the…
Atomic Force Microscopy (AFM) methods utilizing resonant mechanical vibrations of cantilevers in contact with a sample surface have shown sensitivities as high as few picometers for detecting surface displacements. Such a high sensitivity…
Density functional theory calculations can be used to identify dominant reaction mechanisms. However, the dominant reaction mechanism is sensitive to choice of the exchange correlation functional. Here, we demonstrate using the example case…
Looking back at seven decades of highly extensive application in the semiconductor industry, silicon and its native oxide SiO$_2$ are still at the heart of several technological developments. Recently, the fabrication of ultra-thin oxide…
We compare the predictions of the dynamic structure factor (DSF) of ambient polycrystalline aluminium from time-dependent density functional theory (TDDFT) in the pair continuum regime to recent ultrahigh resolution x-ray Thomson scattering…
Density Functional Theory (DFT) calculations have been widely used to predict the activity of catalysts based on the free energies of reaction intermediates. The incorporation of the state of the catalyst surface under the electrochemical…