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Quantum computation is an attractive front for many problems that are intractable for computers today. One such problem is nonadiabatic quantum molecular dynamics, where quantized internal states coupling to parameterized modes result in a…
We derive the Hamiltonian in the rotating frame for NMR quantum computing with homonucleus molecules as its computational resource. The Hamiltonian thus obtained is different from conventional Hamiltonians that appear in literature. It is…
In this educational paper, we will discuss calculations on the hydrogen molecule both on classical and quantum computers. In the former case, we will discuss the calculation of molecular integrals that can then be used to calculate…
We present a quantum algorithm to achieve higher-order transformations of Hamiltonian dynamics. Namely, the algorithm takes as input a finite number of queries to a black-box seed Hamiltonian dynamics to simulate a desired Hamiltonian. Our…
The systems with multimode nonstationary Hamiltonians quadratic in position and momentum operators are reviewed. The tomographic probability distributions (tomograms) for the Fock states and Gaussian states of the quadratic systems are…
The structure and dynamics of quantum many-body systems are the result of a delicate interplay between underlying interactions, which leads to intricate entanglement structures. Despite this apparent complexity, symmetries emerge and have…
Most non-relativistic interacting quantum many-body systems, such as atomic and molecular ensembles or materials, are naturally described in terms of continuous-space Hamiltonians. The simulation of their ground-state properties on digital…
We develop dynamical programming methods for the purpose of optimal control of quantum states with convex constraints and concave cost and bequest functions of the quantum state. We consider both open loop and feedback control schemes,…
Hamiltonian learning is a cornerstone for advancing accurate many-body simulations, improving quantum device performance, and enabling quantum-enhanced sensing. Existing readily deployable quantum metrology techniques primarily focus on…
The incoherent dynamical properties of open quantum systems are generically attributed to an ongoing correlation between the system and its environment. Here, we propose a novel way to assess the nature of these system-environment…
Information on quantum systems can be obtained only when they are open (or opened) in relation to a certain environment. As a matter of fact, realistic open quantum systems appear in very different shape. We sketch the theoretical…
In computer simulations, quantum delocalization of atomic nuclei can be modeled making use of the Path Integral (PI) formulation of quantum statistical mechanics. This approach, however, comes with a large computational cost. By restricting…
Although a universal quantum computer is still far from reach, the tremendous advances in controllable quantum devices, in particular with solid-state systems, make it possible to physically implement "quantum simulators". Quantum…
With the fast development of quantum technology, the sizes of both digital and analog quantum systems increase drastically. In order to have better control and understanding of the quantum hardware, an important task is to characterize the…
We investigate the problem of determining the Hamiltonian of a locally interacting open-quantum system. To do so, we construct model estimators based on inverting a set of stationary, or dynamical, Heisenberg-Langevin equations of motion…
The accurate computational determination of chemical, materials, biological, and atmospheric properties has critical impact on a wide range of health and environmental problems, but is deeply limited by the computational scaling of…
The many-body states in an extended Fermionic Molecular Dynamics approach are flexible enough to allow the description of nuclei with shell model nature as well as nuclei with cluster and halo structures. Different many-body configurations…
We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…
Hamiltonian systems with multiple timescales arise in molecular dynamics, classical mechanics, and theoretical physics. Long-time numerical integration of such systems requires resolving fast dynamics with very small time steps, which…
We develop theoretical methods for the implementation of creation and destruction operators in separate registers of a quantum computer, allowing for a transparent and dynamical creation and destruction of particle modes in second…