Related papers: Quantum-centric simulation of hydrogen abstraction…
In this work, we present the study of an atomic layer deposition (ALD) of zirconium by means of a quantum computation on an emulator representing the features of an architecture based on qubits implemented on carbon nanotubes. ALD process…
Efficient representations of the Hamiltonian such as double factorization drastically reduce circuit depth or number of repetitions in error corrected and noisy intermediate scale quantum (NISQ) algorithms for chemistry. We report a…
Although quantum computing offers a promising solution for strongly correlated system simulation, existing algorithms face significant bottlenecks on current noisy intermediate-scale quantum (NISQ) devices. Here, we introduce…
A hybrid quantum system consisting of spatially separated two-level atoms is studied. Two atoms do not interact directly, but they are coupled via an intermediate system which is consisting of a superconducting flux qubit interacting with a…
H\"uckel molecular orbital (HMO) theory provides a semi-empirical treatment of the electronic structure in conjugated {\pi}-electronic systems. A scalable system-agnostic execution of HMO theory on a quantum computer is reported here based…
Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a…
Modern quantum theory introduces quantum structures (decompositions into subsystems) as a new discourse that is not fully comparable with the classical-physics counterpart. To this end, so-called Entanglement Relativity appears as a…
Sliced-basis DMRG(sb-DMRG) is used to simulate a chain of hydrogen atoms and to construct low-energy effective Hubbard-like models. The downfolding procedure first involves a change of basis to a set of atom-centered Wannier functions…
Strongly correlated quantum systems give rise to many exotic physical phenomena, including high-temperature superconductivity. Simulating these systems on quantum computers may avoid the prohibitively high computational cost incurred in…
Determining ground state energies of quantum systems by hybrid classical/quantum methods has emerged as a promising candidate application for near-term quantum computational resources. Short of large-scale fault-tolerant quantum computers,…
Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…
In this paper we propose a ``quantum reduction procedure'' based on the reduction of algebras of differential operators on a manifold. We use these techniques to show, in a systematic way, how to relate the hydrogen atom to a family of…
Accurate simulation of dynamical processes in molecules and reactions is among the most challenging problems in quantum chemistry. Quantum computers promise efficient chemical simulation, but the existing quantum algorithms require many…
In computational molecular science, calculation of electrostatic interactions involving charged atoms - the strongest interactions in condensed phases, is a major bottleneck. We propose a quantum-classical algorithm for fast, yet, accurate…
Building on the established methods for superconducting circuit quantization, we present a new theoretical framework for approximate numerical simulation of Josephson quantum circuits. Simulations based on this framework provide access to a…
The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…
A major motivation for building a quantum computer is that it provides a tool to efficiently simulate strongly correlated quantum systems. In this work, we present a detailed roadmap on how to simulate a two-dimensional electron…
We present a quantum computing algorithm for the smoothed particle hydrodynamics (SPH) method. We use a normalization procedure to encode the SPH operators and domain discretization in a quantum register. We then perform the SPH summation…
Quantum entanglement is a concept commonly used with reference to the existence of certain correlations in quantum systems that have no classical interpretation. It is a useful resource to enhance the mutual information of memory channels…
The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…