相关论文: Graph-theoretical evaluation of the inelastic prop…

Geometric, topological and graph theory modeling and analysis of biomolecules are of essential importance in the conceptualization of molecular structure, function, dynamics, and transport. On the one hand, geometric modeling provides…

Molecular property prediction is of crucial importance in many disciplines such as drug discovery, molecular biology, or material and process design. The frequently employed quantitative structure-property/activity relationships…

In this study, a versatile methodology for initiating polymerization from monomers in highly cross-linked materials is investigated. As polymerization progresses, force-field parameters undergo continuous modification due to the formation…

The interplay between quantum geometry and electron correlation has emerged as a compelling paradigm in quantum many-body physics. Recent studies have highlighted the diagnostic utility of quantum geometry in identifying magnetic…

The widely-used Kohn-Sham implementation of density functional theory (DFT) maps a system of interacting electrons onto an auxiliary non-interacting one and is presumably inaccurate for strongly correlated materials. We present a concrete…

Molecule property prediction is a fundamental problem for computer-aided drug discovery and materials science. Quantum-chemical simulations such as density functional theory (DFT) have been widely used for calculating the molecule…

Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have employed strings, fingerprints, global…

The guessing number of a directed graph (digraph), equivalent to the entropy of that digraph, was introduced as a direct criterion on the solvability of a network coding instance. This paper makes two contributions on the guessing number.…

The elastic response of an electron fluid at finite frequencies is defined by the electron viscosity $\eta(\omega)$. We determine $\eta(\omega)$ for graphene at the charge neutrality point in the collisionless regime, including the leading…

We develop analytical tools and numerical methods for time evolving the total density matrix of the finite-size Anderson model. The model is composed of two finite metal grains, each prepared in canonical states of differing chemical…

Atomic partial charges are crucial parameters for Molecular Dynamics (MD) simulations, molecular mechanics calculations, and virtual screening, as they determine the electrostatic contributions to interaction energies. Current methods for…

Graphite, as a well-known carbon-based solid, is a paradigmatic example of the so-called van der Waals layered materials, which display a large anisotropy in their physical properties. Here we study quantum effects in structural and elastic…

Developing effective descriptions of the microscopic dynamics of many physical phenomena can both dramatically enhance their computational exploration and lead to a more fundamental understanding of the underlying physics. Previously, an…

A molecule's geometry, also known as conformation, is one of a molecule's most important properties, determining the reactions it participates in, the bonds it forms, and the interactions it has with other molecules. Conventional…

Data-driven prediction of molecular properties presents unique challenges to the design of machine learning methods concerning data structure/dimensionality, symmetry adaption, and confidence management. In this paper, we present a…

Many tools from the field of graph signal processing exploit knowledge of the underlying graph's structure (e.g., as encoded in the Laplacian matrix) to process signals on the graph. Therefore, in the case when no graph is available, graph…

For molecules and solids containing heavy elements, accurate electronic structure calculations require accounting not only for electronic correlations but also for relativistic effects. In molecules, relativity can lead to severe changes in…

We present a comprehensive quantum many body theory for kq deformed particles, offering a novel framework that relates particle statistics directly to effective interaction strength. Deformed by the parameters k and q, these particles…

An accurate simulation of Green's function and self-energy function of non-interacting electrons in disordered graphenes are performed. Fundamental physical quantities such as the elastic relaxation time {\tau}e, the phase velocity vp, and…

We introduce a theoretical approach to study the quantum-dissipative dynamics of electronic excitations in macromolecules, which enables to perform calculations in large systems and cover long time intervals. All the parameters of the…