Related papers: Coarse-Grained Geometric Quantum Dynamics in the T…
We describe the idea of studying quantum gravity by means of dynamical triangulations and give examples of its implementation in 2, 3 and 4 space time dimensions. For $d=2$ we consider the generic hermitian 1-matrix model. We introduce the…
Ultrafast optical techniques allow to study ultrafast molecular dynamics involving both nuclear and electronic motion.To support interpretation, theoretical approaches are needed that can describe both the nuclear and electron…
The long time dynamics of polymeric materials has been extensively studied in the past through various experimental techniques and computer simulations. While computer simulations typically treat generic, simplified models, experiments deal…
We explore how the fundamental problems in quantum molecular dynamics can be modelled using classical simulators (emulators) of quantum computers and the actual quantum hardware available to us today. The list of problems we tackle includes…
We propose and theoretically analyze methods for quantum many-body control through geometric reshaping of molecular tweezer arrays. Dynamic rearrangement during entanglement is readily available due to the extended coherence times of…
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…
The physical properties of a quantum many-body system can, in principle, be determined by diagonalizing the respective Hamiltonian, but the dimensions of its matrix representation scale exponentially with the number of degrees of freedom.…
Molecular dynamics is based on solving Newton's equations for many-particle systems that evolve along complex, highly fluctuating trajectories. The orbital instability and short-time complexity of Newtonian orbits is in sharp contrast to…
We develop a machine-learning method for coarse-graining condensed-phase molecular systems using anisotropic particles. The method extends currently available high-dimensional neural network potentials by addressing molecular anisotropy. We…
Predicting the quantum dynamics of promising solid-state and molecular quantum technology candidates remains a formidable challenge. Yet, accessing these dynamics is key to understanding and controlling decoherence mechanisms -- a…
We propose a new model for the description of complex granular particles and their interaction in molecular dynamics simulations of granular material in two dimensions. The grains are composed of triangles which are connected by deformable…
The Discretizable Molecular Distance Geometry Problem (DMDGP) aims to determine the three-dimensional protein structure using distance information from nuclear magnetic resonance experiments. The DMDGP has a finite number of candidate…
With gates of a quantum computer designed to encode multi-dimensional vectors, projections of quantum computer states onto specific qubit states can produce kernels of reproducing kernel Hilbert spaces. We show that quantum kernels obtained…
Although tensor networks are powerful tools for simulating low-dimensional quantum physics, tensor network algorithms are very computationally costly in higher spatial dimensions. We introduce quantum gauge networks: a different kind of…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
We propose a microscopic simulation for quark many-body system based on molecular dynamics. Using color confinement and one-gluon exchange potentials together with the meson exchange potentials between quarks, we construct nucleons and…
In this paper we review a proposed geometrical formulation of quantum mechanics. We argue that this geometrization makes available mathematical methods from classical mechanics to the quantum frame work. We apply this formulation to the…
The quantum geometric tensor (QGT) is a fundamental quantity for characterizing the geometric properties of quantum states and plays an essential role in elucidating various physical phenomena. The traditional QGT, defined only for pure…
Quantum nuclear dynamics with wavepacket time-evolution is classically intractable and viewed as a promising avenue for quantum information processing. Here, we use an IonQ 11-qubit trapped-ion quantum computer, Harmony, to study the…
Photo-induced processes are fundamental in nature, but accurate simulations are seriously limited by the cost of the underlying quantum chemical calculations, hampering their application for long time scales. Here we introduce a method…