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The quantum computation of electronic energies can break the curse of dimensionality that plagues many-particle quantum mechanics. It is for this reason that a universal quantum computer has the potential to fundamentally change…
Fullerene coalescence experimentally found in fullerene-embedded single-wall nanotubes under electron-beam irradiation or heat treatment is simulated by minimizing the classical action for many atom systems. The dynamical trajectory for…
Major players in the global aerospace industry are shifting their focus toward achieving net carbon-neutral operations by 2050. A considerable portion of the overall carbon emission reduction is expected to come from new aircraft…
We demonstrate the use of the Variational Quantum Eigensolver (VQE) to simulate solid state crystalline materials. We adapt the Unitary Coupled Cluster ansatz to periodic boundary conditions in real space and momentum space representations…
We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quantum devices. We also propose a mixed-basis BE scheme that…
Quantum entanglement is a crucial resource for a wide variety of quantum technologies. However, the current state-of-art methods to generate quantum entanglement in optomechanical systems are not as efficient as all-optical methods…
In classical computational chemistry, the coupled-cluster ansatz is one of the most commonly used $ab~initio$ methods, which is critically limited by its non-unitary nature. The unitary modification as an ideal solution to the problem is,…
We review the present state of the art in using the endohedral fullerenes N@C60 and P@C60 as qubits in a spin quantum computer. After a brief introduction to spin quantum computing, we first discuss the rich spin structure of these…
In this manuscript, we calculate the ground state energy of benzene under spatial deformations by using the variational quantum eigensolver (VQE). The primary goal of the study is estimating the feasibility of using quantum computing…
A procedure for defining virtual spaces, and the periodic one-electron and two-electron integrals, for plane-wave second quantized Hamiltonians has been developed and demonstrated using full configuration interaction (FCI) simulations and…
The striking nonlinear effects exhibited by cavity QED systems make them a powerful tool in modern condensed matter and atomic physics. A recently discovered example is the quantized pumping of energy into a cavity by a strongly-coupled,…
The quantum transport formalism based on tight-binding models is known to be powerful in dealing with a wide range of open physical systems subject to external driving forces but is, at the same time, limited by the memory requirement's…
Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many…
The variational quantum eigensolver (VQE) algorithm combines the ability of quantum computers to efficiently compute expectation values with a classical optimization routine in order to approximate ground state energies of quantum systems.…
Building upon our previously introduced mechanism for ion trapping based on the quantum Zeno effect (QZE), we propose a novel approach to systematically draw ions closer together, solely via quantum measurements. The proposed method…
Quantum simulation of molecular electronic structure is one of the most promising applications of quantum computing. However, achieving chemically accurate predictions for strongly correlated systems requires quantum phase estimation (QPE)…
Quantum computing has recently emerged as a transformative tool for investigating the real-time dynamics of jets in heavy-ion collisions, offering novel approaches to simulate non-equilibrium processes and strongly coupled phenomena that…
As a crossover frontier of physics and mechanics, quantum computing is showing its great potential in computational mechanics. However, quantum hardware noise remains a critical barrier to achieving accurate simulation results due to the…
Engineering design processes involve iterative design evaluations requiring numerous computationally intensive numerical simulations. Quantum algorithms promise substantial speedups for specific tasks relevant to engineering simulations.…
Quantum computers are expected to be considerably more efficient than classical computers for the execution of some specific tasks. The difficulty in the practical implementation of thoose computers is to build a microscopic quantum system…