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

A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…

In this paper, a new measurement to compare two large-scale graphs based on the theory of quantum probability is proposed. An explicit form for the spectral distribution of the corresponding adjacency matrix of a graph is established. Our…

We investigate the interplay of quantum interference effects and electronic-vibrational coupling in electron transport through single-molecule junctions, employing a nonequilibrium Green's function approach. Our findings show that inelastic…

In chemical graph theory, topological indices are widely used as numerical descriptors for establishing quantitative structure-property relationships (QSPR) and quantitative structure-activity relationships (QSAR). These indices…

In solid state physics, the electron-phonon interaction (EPI) is central to many phenomena. The theory of the renormalization of electronic properties due to EPIs became well established with the theory of Allen-Heine-Cardona, usually…

We propose an algorithm for determining the zeros of the electric conductivity in large molecular nanonstructures such as graphene sheets. To this end, we employ the inverse graph method, whereby non-zeros of the Green's functions are…

The dipole moment is a physical quantity indicating the polarity of a molecule and is determined by reflecting the electrical properties of constituent atoms and the geometric properties of the molecule. Most embeddings used to represent…

A finite element approach to the elastic flow of a curve coupled with a diffusion equation on the curve is analysed. Considering the graph case, the problem is weakly formulated and approximated with continuous linear finite elements, which…

Access to magnetic excitation spectra of single atoms deposited on surfaces is nowadays possible by means of low-temperature inelastic scanning tunneling spectroscopy. We present a first-principles method for the calculation of inelastic…

A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…

Graph inference plays an essential role in machine learning, pattern recognition, and classification. Signal processing based approaches in literature generally assume some variational property of the observed data on the graph. We make a…

Prediction of solubility has been a complex and challenging physiochemical problem that has tremendous implications in the chemical and pharmaceutical industry. Recent advancements in machine learning methods have provided great scope for…

We note that most existing approaches for molecular graph generation fail to guarantee the intrinsic property of permutation invariance, resulting in unexpected bias in generative models. In this work, we propose GraphEBM to generate…

We study electron transport properties of some molecular wires and a unconventional disordered thin film within the tight-binding framework using Green's function technique. We show that electron transport is significantly affected by…

In this perspective article, we present a multidisciplinary approach for characterizing protein structure networks. We first place our approach in its historical context and describe the manner in which it synthesizes concepts from quantum…

In this paper, we demonstrate a useful interaction between the theory of clique partitions, edge clique covers of a graph, and the spectra of graphs. Using a clique partition and an edge clique cover of a graph we introduce the notion of a…

Significant effort in applied quantum computing has been devoted to the problem of ground state energy estimation for molecules and materials. Yet, for many applications of practical value, additional properties of the ground state must be…

We outline a strategy to compute deeply inelastic scattering structure functions using a hybrid quantum computer. Our approach takes advantage of the representation of the fermion determinant in the QCD path integral as a quantum mechanical…

We apply the gaussian variational method (GVM) to study the equilibrium statistical mechanics of the two related systems: (i) classical elastic manifolds, such as flux lattices, in presence of columnar disorder correlated along the $\tau$…

Dielectric interfaces are crucial to the behavior of charged membranes, from graphene to synthetic and biological lipid bilayers. Understanding electrolyte behavior near these interfaces remains a challenge, especially in the case of rough…