Related papers: Graph-based linear scaling electronic structure th…
Graph-based linear scaling electronic structure theory for quantum-mechanical molecular dynamics simulations is adapted to the most recent shadow potential formulations of extended Lagrangian Born-Oppenheimer molecular dynamics, including…
Graph structures are ubiquitous throughout the natural sciences. Here we consider graph-structured quantum data and describe how to carry out its quantum machine learning via quantum neural networks. In particular, we consider training data…
The physical aspect of a general perturbation theory is explored. Its role as a physical principle for understanding the interaction among matter with different levels of hierarchy is appreciated. It is shown that the generic perturbation…
This workshop brought together experts in classical graph theory and quantum information science to explore the intersection of these fields, with a focus on quantum graph states and their applications in computing, networking, and sensing.…
Science is rich in abstract concepts that capture complex processes in astonishingly simple ways. A prominent example is the reduction of molecules to simple graphs. This work introduces a design principle for parametrized quantum circuits…
Fundamental theories and practical methods for large-scale electronic structure calculations are given, in which the computational cost is proportional to the system size. Accuracy controlling methods for microscopic freedoms are focused on…
The simulation of the physical movement of multi-body systems at an atomistic level, with forces calculated from a quantum mechanical description of the electrons, motivates a graph partitioning problem studied in this article. Several…
The physical aspect of a general perturbation theory is explored. Its role as a physical principle for understanding the interaction among the matters with different levels of hierarchy is appreciated. It is shown that the general…
Quantum computing (QC) is a new computational paradigm whose foundations relate to quantum physics. Notable progress has been made, driving the birth of a series of quantum-based algorithms that take advantage of quantum computational…
We present a method based on graph theory for evaluation of the inelastic propensity rules for molecules exhibiting complete destructive quantum interference in their elastic transmission. The method uses an extended adjacency matrix…
We study a graph partitioning problem motivated by the simulation of the physical movement of multi-body systems on an atomistic level, where the forces are calculated from a quantum mechanical description of the electrons. Several advanced…
Graph transformation formalisms have proven to be suitable tools for the modelling of chemical reactions. They are well established in theoretical studies and increasingly also in practical applications in chemistry. The latter is made…
Total energy electronic structure calculations, based on density functional theory or on the more empirical tight binding approach, are generally believed to scale as the cube of the number of electrons. By using the localisaton property of…
A massively parallel order-N electronic structure theory was constructed by an interdisciplinary research between physics, applied mathematics and computer science. (1) A high parallel efficiency with ten-million-atom nanomaterials was…
The main purpose of thispaper is to show that composite quantum-like (QL) systems can closely mimic the separable states of quantum systems, and that suitable physical systems exhibiting these states exist. It is shown that QL graphs can…
An early-stage version of simulation package is developed for electronic structure calculation and dynamics of atom process in large-scale systems, particularly, nm-scale or 10nm-scale systems. We adopted the Extensible Markup Language…
We show how arbitrary unit cells of periodic materials can be represented as graphs whose nodes represent atoms and whose weighted edges represent tunneling connections between atoms. Further, we present methods to calculate the band…
Introduction: molecular geometry, the three-dimensional arrangement of atoms within a molecule, is fundamental to understanding chemical reactivity, physical properties, and biological activity. The prevailing models used to describe…
Linear scaling methods, or O(N) methods, have computational and memory requirements which scale linearly with the number of atoms in the system, N, in contrast to standard approaches which scale with the cube of the number of atoms. These…
Graphs are ubiquitous data structures for representing interactions between entities. With an emphasis on the use of graphs to represent chemical molecules, we explore the task of learning to generate graphs that conform to a distribution…