Related papers: Canonical quantum observables for molecular system…
We discuss an approach to determine averages of the work, dissipated heat and variation of internal energy of an open quantum system driven by an external classical field. These quantities are measured by coupling the quantum system to a…
We present a geometric and dynamical approach to the micro-canonical ensemble of classical Hamiltonian systems. We generalize the arguments in \cite{Rugh} and show that the energy-derivative of a micro-canonical average is itself…
Emulating thermal observables on a digital quantum computer is essential for quantum simulation of many-body physics. However, thermalization typically requires a large system size due to incorporating a thermal bath, whilst limited…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
A rigorous quantum description of molecular dynamics with a particular emphasis on internal observables is developed accounting explicitly for kinetic couplings between nuclei and electrons. Rotational modes are treated in a genuinely…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
We present here a set of lecture notes on quantum thermodynamics and canonical typicality. Entanglement can be constructively used in the foundations of statistical mechanics. An alternative version of the postulate of equal a priori…
Egorov's theorem on the classical propagation of quantum observables is related to prominent quasi-classical descriptions of quantum molecuar dynamics as the linearized semiclassical initial value representation (LSC-IVR), the Wigner phase…
Obtaining precise estimates of quantum observables is a crucial step of variational quantum algorithms. We consider the problem of estimating expectation values of molecular Hamiltonians, obtained on states prepared on a quantum computer.…
Quantum annealers are emerging as programmable, dynamical experimental platforms for probing strongly correlated spin systems. Yet key thermal assumptions, chiefly a Gibbs-distributed output ensemble, remain unverified in the large-scale…
The canonical quantization on a single light front is performed for the Abelian gauge fields with the Weyl gauge coupled with fermion field currents. The analysis is carried separately for 1+1 dimensions and for higher dimensions. The Gauss…
Molecular dynamics simulations of a quasi-harmonic solid are conducted to elucidate the meaning of temperature fluctuations in canonical systems and validate a well-known but frequently contested equation predicting the mean square of such…
We establish that the exact quantum dynamics of a Brownian particle in the Caldeira-Leggett model can be mapped, at any temperature, onto a classical, non-Markovian stochastic process in phase space. Starting from a correlated thermal…
We discuss how the thermalization of an elementary quantum system is modified when the system is placed in an environment out of thermal equilibrium. To this aim we provide a detailed investigation of the dynamics of an atomic system placed…
Characterizing quantum dynamics is essential for quantifying arbitrary properties of a quantum process -- such as its ability to exhibit quantum-mechanical dynamics or generate entanglement. However, current methods require a number of…
We propose a new methodology, called numerical canonical quantization, to solve quantum Maxwell's equations useful for mathematical modeling of quantum optics physics, and numerical experiments on arbitrary passive and lossless…
The combined quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a perturbation. On the other hand, native multicomponent…
Atomistic simulations based on the first-principles of quantum mechanics are reaching unprecedented length scales. This progress is due to the growth in computational power allied with the development of new methodologies that allow the…
We describe a numerical method which allows us to go beyond the classical approximation for the real-time dynamics of many-body systems by approximating the many-body Wigner function by the most general Gaussian function with time-dependent…
Utilising dynamic electromagnetic field control over charged particles serves as the basis for a quantum machine learning platform that operates on observables rather than directly on states. Such a platform can be physically realised in…