相关论文: Numerical computation of critical properties and a…
A classification of discrete integrable systems on quad-graphs, i.e. on surface cell decompositions with quadrilateral faces, is given. The notion of integrability laid in the basis of the classification is the three-dimensional…
A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the…
In many fields of science, comprehensive and realistic computational models are available nowadays. Often, the respective numerical calculations call for the use of powerful supercomputers, and therefore only a limited number of cases can…
In the paper a new method to solve the tree-dimensional reference interaction site model (3DRISM) integral equations is proposed. The algorithm uses the multi-grid technique which allows to decrease the computational expanses. 3DRISM…
Due to its efficiency and reasonable accuracy, density functional theory is one of the most widely used electronic structure theories in condensed matter physics, materials physics, and quantum chemistry. The accuracy and efficiency of a…
Hybrid quantum systems offer a promising platform for studying quantum phenomena and developing applied technologies, benefiting from the individual strengths of their components. Here, we present a novel hybrid quantum platform composed of…
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…
This paper presents a novel geometrical approach to investigate the convexity of a density-based cluster. Our approach is grid-based and we are about to calibrate the value space of the cluster. However, the cluster objects are coming from…
In this work, the concept of QCD dynamical entropy is extended to heavy ion systems. This notion of entropy can be understood as a relative entropy and can also be used to estimate the initial entropy density in ultra-relativistic heavy ion…
Topological indices are graph-theoretic descriptors that play a crucial role in mathematical chemistry, capturing the structural characteristics of molecules and enabling the prediction of their physicochemical properties. A widely studied…
Characterizing microstructure-material-property relations calls for software tools which extract point-cloud- and continuum-scale-based representations of microstructural objects. Application examples include atom probe, electron, and…
Edges are essential for the mechanical, chemical, electronic, and magnetic properties of two-dimensional (2D) materials. Research has shown that features assigned to edges are not strictly localized but often penetrate the bulk to some…
The possibility to extract properties of an interface between two immiscible liquids, e.g., electrolyte solutions or polyelectrolyte multilayers, by means of impedance spectroscopy is investigated theoretically within a dynamic density…
In core/shell quantum dots (QDs), the interface between semiconductors of different chemical character largely determines their optoelectronic properties. In III-V/II-VI systems, this boundary involves pronounced chemical and electronic…
Intrinsic dimensionality (ID) is one of the most fundamental characteristics of multi-dimensional data point clouds. Knowing ID is crucial to choose the appropriate machine learning approach as well as to understand its behavior and…
Finite topologically non-trivial systems are often characterised by the presence of bound states at their physical edges. These topological edge modes can be distinguished from usual Shockley waves energetically, as their energies remain…
Entropy governs molecular self-assembly, phase transitions, and material stability, yet remains challenging to quantify and directly control in molecular systems. Here, we demonstrate that the computable information density (CID), a data…
We perform total energy calculations based on the tight-binding Hamiltonian scheme (i) to study the structural properties and energetics of the extended {311} defects depending upon their dimensions and interstitial concentrations and (ii)…
The integration of more intermittent generation, energy storage, and dynamic loads on top of a competitive market environment requires future grids to handle increasing diversity of power injection states. Grid planners need new tools and…
We present an effective harmonic density interpolation method for the numerical evaluation of singular and nearly singular Laplace boundary integral operators and layer potentials in two and three spatial dimensions. The method relies on…