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Methods for electronic structure based on Gaussian and molecular orbital discretizations offer a well established, compact representation that forms much of the foundation of correlated quantum chemistry calculations on both classical and…
We consider exact and asymptotic solutions of the stationary cubic nonlinear Schr\"odinger equation (NLSE) on metric graphs. We focus on some basic example graphs. The asymptotic solutions are obtained using the canonical perturbation…
Spectral graph theory is a branch of mathematics that studies the relationships between the eigenvectors and eigenvalues of Laplacian and adjacency matrices and their associated graphs. The Variational Quantum Eigensolver (VQE) algorithm…
We propose a hybrid quantum-classical algorithm for the simulation of real-time dynamics in interacting quantum field theories coupled to classical fields, focusing on the self-consistent estimation of semiclassical backreaction. By…
Quantum algorithms have the potential to revolutionize our understanding of open quantum systems in chemistry. In this work, we demonstrate that a repeated interaction model, which could serve as the foundation for a digital quantum…
Mesoscopic theory for self-assembling systems near a planar confining surface is developed. Euler- Lagrange (EL) equations and the boundary conditions (BC) for the local volume fraction and the correlation function are derived from the DFT…
We compute the spectrum for a class of quantum Markov semigroups describing systems of $N$ particle interacting through a binary collision mechanism. These quantum Markov semgroups are associated to a novel kind of quantum random walk on…
We develop and implement two realizations of quantum graph neural networks (QGNN), applied to the task of particle interaction simulation. The first QGNN is a speculative quantum-classical hybrid learning model that relies on the ability to…
We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in…
In Born-Oppenheimer molecular dynamics (BOMD) simulations based on density functional theory (DFT), the potential energy and the interatomic forces are calculated from an electronic ground state density that is determined by an iterative…
We present a conceptually new approach to describe state-of-the-art photonic quantum experiments using Graph Theory. There, the quantum states are given by the coherent superpositions of perfect matchings. The crucial observation is that…
Transformers are increasingly employed for graph data, demonstrating competitive performance in diverse tasks. To incorporate graph information into these models, it is essential to enhance node and edge features with positional encodings.…
Gauge theories are fundamental to our understanding of interactions between the elementary constituents of matter as mediated by gauge bosons. However, computing the real-time dynamics in gauge theories is a notorious challenge for…
We study the dynamics and predictions of a new emergent-universe model recently derived within Quantum Reduced Loop Gravity and based on the so-called statistical regularization scheme. These effective geometries show a dynamical transition…
Extended Lagrangian Born-Oppenheimer molecular dynamics (XL-BOMD) [Phys. Rev. Lett. vol. 100, 123004 (2008)] is combined with Kohn-Sham density functional theory (DFT) using a DFT+U correction based on the Hubbard model. This combined…
At present, there are a large number of quantum neural network models to deal with Euclidean spatial data, while little research have been conducted on non-Euclidean spatial data. In this paper, we propose a novel quantum graph…
Despite considerable progress during the last decades in devising a semiclassical theory for classically chaotic quantum systems a quantitative semiclassical understanding of their dynamics at late times (beyond the so-called Heisenberg…
We discuss how a lattice Schwinger model can be realized in a linear ion trap, allowing a detailed study of the physics of Abelian lattice gauge theories related to one-dimensional quantum electrodynamics. Relying on the rich…
The development of a mechanics of non-differentiable paths suggested by Scale Relativity results in a foundation of Quantum Mechanics including Schr\"odinger's equation and all the other axioms under the assumption the path…
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…