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The fractional quantum Hall (FQH) effect arises from strong electron correlations in a quantising magnetic field, and features exotic emergent phenomena such as electron fractionalisation. Using the diagrammatic Monte Carlo approach with…
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…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
A new approach to nonperturbative calculations in quantum electrodynamics is proposed. The approach is based on a regular iteration scheme for solution of Schwinger-Dyson equations for generating functional of Green functions. The approach…
An experimental scheme is proposed for building massively multipartite entangled states using both the spatial and the frequency modes of an optical parametric oscillator. We provide analytical forms of the entangled states using the…
More than twenty years have passed since the threads of the `proper time formalism' in covariant classical and quantum mechanics were brought together to construct a canonical formalism for the relativistic mechanics of many particles.…
Quantum-based molecular dynamics (QMD) is a highly accurate and transferable method for material science simulations. However, the time scales and system sizes accessible to QMD are typically limited to picoseconds and a few hundred atoms.…
In recent years, simulation methods based on the scaling of atomic potential functions, such as quasi-coarse-grained dynamics and coarse-grained dynamics, have shown promising results for modeling crystalline systems at multiple scales.…
We define a class of quantum systems called regular quantum graphs. Although their dynamics is chaotic in the classical limit with positive topological entropy, the spectrum of regular quantum graphs is explicitly computable analytically…
Within the nuclear-electronic orbital (NEO) framework, the real-time NEO time-dependent density functional theory (RT-NEO-TDDFT) approach enables the simulation of coupled electronic-nuclear dynamics. In this approach, the electrons and…
Graphs are topological spaces that include broader objects than discretized manifolds, making them interesting playgrounds for the study of quantum phases not realized by symmetry breaking. In particular they are known to support anyons of…
One-dimensional atomic mixtures of fermions can effectively realize spin chains and thus constitute a clean and controllable platform to study quantum magnetism. Such strongly correlated quantum systems are also of sustained interest to…
This work builds on the following result of a previous article (quant-ph/0509044): the matter field can be naturally eliminated from the equations of the scalar electrodynamics (the Klein-Gordon-Maxwell electrodynamics) in the unitary…
We present an efficient general approach to first principles molecular dynamics simulations based on extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization. The reduction of the…
Graph states are a fundamental class of multipartite entangled quantum states with wide-ranging applications in quantum information and computation. In this work, we develop a systematic framework for constructing and analyzing…
We develop a phase-space electronic structure theory of molecules in magnetic fields. For a system of electrons in a magnetic field with vector potential $\bf{A}(\hat{\bf{r}})$, the usual Born-Oppenheimer Hamiltonian is the sum of the…
Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…
We demonstrate the applicability of extended Lagrangian Born-Oppenheimer quantum-based molecular dynamics (XL-BOMD) to model electron transfer reactions occurring on solid-liquid interfaces. Specifically, we consider the reduction of O$_2$…
Computational chemistry at the atomic level has largely branched into two major fields, one based on quantum mechanics and the other on molecular mechanics using classical force fields. Because of high computational costs, quantum…
This paper introduces a novel architecture for Quantum Graph Neural Networks, which is significantly different from previous approaches found in the literature. The proposed approach produces similar outcomes with respect to previous models…