Related papers: Compound-tunable embedding potential method and it…

A central problem of materials science is to determine whether a hypothetical material is stable without being synthesized, which is mathematically equivalent to a global optimization problem on a highly non-linear and multi-modal potential…

Isomerization, i.e. the rearrangement between distinct molecular configurations, is a fundamental process in chemistry. Here we demonstrate that two-dimensional Coulomb crystals can emulate molecular isomerization and be used to…

One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An…

Density matrix embedding theory (DMET) is a relatively new technique for the calculation of strongly correlated systems. Recently, block product DMET (BPDMET) was introduced for the study of spin systems such as the antiferromagnetic $J_1 -…

Quantum embedding approaches involve the self-consistent optimization of a local fragment of a strongly correlated system, entangled with the wider environment. The `energy-weighted' density matrix embedding theory (EwDMET) was established…

Polaritonic chemistry relies on the strong light-matter interaction phenomena for altering the chemical reaction rates inside optical cavities. To explain and to understand these processes, the development of reliable theoretical models is…

The electronic parameters and, in particular, the isotropic electrostatic polarizability (IEP) of sub-nanoscale magnesium clusters were studied in an expanded set of 1237 structurally unique isomers found in the course of direct global DFT…

We introduce a novel approach, inspired from the theory of renewal processes, to determine the configurational entropy of ensembles of constrained configurations of particles on the one-dimensional lattice. The proposed method can deal with…

On-chip micro-cavities with embedded quantum emitters provide an excellent platform for high-performance quantum technologies. A major difficulty for such devices is overcoming the detrimental effects of fluctuations in the device…

The development of interatomic potentials that can accurately capture a wide range of physical phenomena and diverse environments is of significant interest, but it presents a formidable challenge. This challenge arises from the numerous…

Using carbon nanotubes (CNTs) produced by chemical vapor deposition, we have explored different strategies for the preparation of carbon nanotube devices suited for electrical and mechanical measurements. Though the target device is a…

We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…

We introduce two new approximation methods for the numerical evaluation of the long-range Coulomb potential and the approximation of the resulting high dimensional Two-Electron Integrals tensor (TEI) with long-range interactions arising in…

We have added an optical potential to a conventional Time-averaged Orbiting Potential (TOP) trap to create a highly anisotropic hybrid trap for ultracold atoms. Axial confinement is provided by the optical potential; the maximum frequency…

The unique properties exhibited in immiscible metals, such as excellent strength, hardness, and radiation-damage tolerance, have stimulated the interest of many researchers. As a typical immiscible metal system, the Cu-W nano-multilayers…

From a mathematical perspective, the extraordinary properties of metamaterials are often reflected in the coefficients of the governing partial differential equations (PDEs). These coefficients may fall outside the assumptions of classical…

In this work, we have studied the electronic structure of a promising thermoelectric half-Heusler FeVSb using FP-LAPW method and SCAN meta-GGA including spin-orbit coupling. Using the obtained electronic structure and transport calculations…

Polynuclear transition metal complexes such as the P-cluster and the FeMo-cofactor of nitrogenase with eight transition metal centers represent a great challenge for current electronic structure methods. In this work, we initiated the use…

Insight in the structure of nanoparticle assemblies up to a single particle level is key to understand the collective properties of these assemblies, which critically depend on the individual particle positions and orientations. However,…

Binary mixtures of the twist-bend nematic-forming liquid crystal CB7CB with the prototypical rod-like liquid crystal 5CB exhibit a twist-bend nematic phase with properties similar to those reported for neat CB7CB. The mixtures appear…