Related papers: Electronic Structure Calculations and the Ising Ha…
Systems of interacting quantum spins show a rich spectrum of quantum phases and display interesting many-body dynamics. Computing characteristics of even small systems on conventional computers poses significant challenges. A quantum…
The Ising machine is an unconventional computing architecture that can be used to solve NP-hard combinatorial optimization problems more efficiently than traditional von Neumann architectures. Fast, compact oscillator networks which provide…
Quantum simulators with hundreds of qubits and engineerable Hamiltonians have the potential to explore quantum many-body models that are intractable for classical computers. However, learning the simulated Hamiltonian, a prerequisite for…
Several methodologies are developed for large-scale atomistic simulations with fully quantum mechanical description of electron systems. The important methodological concepts are (i) generalized Wannier state, (ii) Krylov subspace and (iii)…
Quantum simulation holds the promise of improving the atomic simulations used at EDF to anticipate the ageing of materials of interest. One simulator in particular seems well suited to modeling interacting electrons: the Rydberg atoms…
Hybrid density functional calculation is indispensable to accurate description of electronic structure, whereas the formidable computational cost restricts its broad application. Here we develop a deep equivariant neural network method…
Coherent Ising Machines (CIMs) have emerged as a hybrid form of quantum computing devices designed to solve NP-complete problems, offering an exciting opportunity for discovering optimal solutions. Despite challenges such as susceptibility…
Quantum simulation is known to be capable of simulating certain dynamical systems in continuous time -- Schrodinger's equations being the most direct and well-known -- more efficiently than classical simulation. Any linear dynamical system…
The computation of electronic structure properties at the quantum level is a crucial aspect of modern physics research. However, conventional methods can be computationally demanding for larger, more complex systems. To address this issue,…
We review our recently developed electronic structure calculation methods used for the dynamics of large-scale solids or liquids with an efficient algorithm for large scale simultaneous linear equations. The electronic structure calculation…
The use of near-term quantum devices that lack quantum error correction, for addressing quantum chemistry and physics problems, requires hybrid quantum-classical algorithms and techniques. Here we present a process for obtaining the…
Bosonic quantum devices offer a novel approach to realize quantum computations, where the quantum two-level system (qubit) is replaced with the quantum (an)harmonic oscillator (qumode) as the fundamental building block of the quantum…
We develop circuit implementations for digital-level quantum Hamiltonian dynamics simulation algorithms suitable for implementation on a reconfigurable quantum computer, such as trapped ions. Our focus is on the co-design of a problem, its…
Analog quantum simulation is emerging as a powerful tool for uncovering classically unreachable physics such as many-body real-time dynamics. A complete quantification of uncertainties is necessary in order to make precise predictions using…
In this paper, we propose a parallel optimization method for electronic structure calculations based on a single orbital-updating approximation. It is shown by our numerical experiments that the method is efficient and reliable for atomic…
Digital quantum simulators are among the most appealing applications of a quantum computer. Here we propose a universal, scalable, and integrated quantum computing platform based on tunable nonlinear electromechanical nano-oscillators. It…
We show how to apply the quantum adiabatic algorithm directly to the quantum computation of molecular properties. We describe a procedure to map electronic structure Hamiltonians to 2-local qubit Hamiltonians with a small set of physically…
We proposed a distributed approximating functional method for efficiently describing the electronic dynamics in atoms and molecules in the presence of the Coulomb singularities, using the kernel of a grid representation derived by using the…
The construction of quantum computer simulators requires advanced software which can capture the most significant characteristics of the quantum behavior and quantum states of qubits in such systems. Additionally, one needs to provide valid…
A new concept of the molecular structure optimization method based on quantum dynamics computations is presented. Nuclei are treated as quantum mechanical particles, as are electrons, and the many-body wave function of the system is…