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We present a graph neural network (GNN) based surrogate framework for molecular dynamics simulations that directly predicts atomic displacements and learns the underlying evolution operator of an atomistic system. Unlike conventional…
Within the framework of linear-scaling Kohn-Sham density functional theory, a robust method for maintaining compact localized orbitals close to the ground state is coupled with nuclear dynamics. This allows to obviate the commonly employed…
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…
The great learning ability of deep learning models facilitates us to comprehend the real physical world, making learning to simulate complicated particle systems a promising endeavour. However, the complex laws of the physical world pose…
A new method of approximation scheme with potential application to a general interacting quantum system is presented. The method is non-perturbative, self- consistent, systematically improvable and uniformly applicable for arbitrary…
Quantum graph states are critical resources for various quantum algorithms, and also determine essential interconnections in distributed quantum computing. There are two schemes for generating graph states probabilistic scheme and…
Hilbert-space fragmentation provides a mechanism for ergodicity breaking in quantum many-body systems even in the absence of disorder, leading to dynamically disconnected sectors and strong memory of initial conditions. However, identifying…
Extended Lagrangian Born-Oppenheimer molecular dynamics based on Kohn-Sham density functional theory is generalized in the limit of vanishing self-consistent field optimization prior to the force evaluations. The equations of motion are…
First quantized, grid-based methods for chemistry modelling are a natural and elegant fit for quantum computers. However, it is infeasible to use today's quantum prototypes to explore the power of this approach, because it requires a…
This paper presents novel stabilizability conditions for switched linear systems with arbitrary and uncontrollable underlying switching signals. We distinguish and study two particular settings: i) the \emph{robust} case, in which the…
In this paper we review the theory of open quantum systems and macroscopic quantum electrodynamics, providing a self-contained account of many aspects of these two theories. The former is presented in the context of a qubit coupled to a…
We introduce a hybrid classical-quantum algorithm to compute dynamical correlation functions and excitation spectra in many-body quantum systems, with a focus on molecular systems. The method combines classical preparation of a perturbed…
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…
We present a theoretical model describing the photo-electrical response of a system composed of quantum dots embedded in a dielectric matrix. The model is based on the non-coherent rate equations and the Transfer Hamiltonian formalism. The…
We have recently proposed a pre-quantum, pre-space-time theory as a matrix-valued Lagrangian dynamics on an octonionic space-time. This theory offers the prospect of unifying internal symmetries of the standard model with pre-gravitation.…
We study optical spectra of finite electronic quantum systems at frequencies smaller than the plasma frequency using a quasi-classical approach. This approach includes collective effects and enables us to analyze how the nature of the…
Modeling many-body quantum systems with strong interactions is one of the core challenges of modern physics. A range of methods has been developed to approach this task, each with its own idiosyncrasies, approximations, and realm of…
A quantum kinetic theory of the linear response to an electric field is provided from a controlled expansion of the Keldysh theory at leading order, for a multiband electron system with weak scalar disorder. The response is uniquely…
Molecular dynamics simulations are a central computational methodology in materials design for relating atomic composition to mechanical properties. However, simulating materials with atomic-level resolution on a macroscopic scale is…
Correlated systems represent a class of materials that are difficult to describe through traditional electronic structure methods. The computational demand to simulate the structural dynamics of such systems, with correlation effects…