Related papers: Quantum Computing for Atomic and Molecular Resonan…
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…
Quantum--mechanical multiple--well oscillators exhibit curious complex eigenvalues that resemble resonances in models with continuum spectra. We discuss a method for the accurate calculation of their real and imaginary parts.
We report the quantum computing of reacting flows by simulating the Hamiltonian dynamics. The scalar transport equation for reacting flows is transformed into a Hamiltonian system, mapping the dissipative and non-Hermitian problem in…
Quantum simulation uses a well-known quantum system to predict the behavior of another quantum system. Certain limitations in this technique arise, however, when applied to specific problems, as we demonstrate with a theoretical and…
We show in detail how the Jordan-Wigner transformation can be used to simulate any fermionic many-body Hamiltonian on a quantum computer. We develop an algorithm based on appropriate qubit gates that takes a general fermionic Hamiltonian,…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
One of the most promising applications of noisy intermediate-scale quantum computers is the simulation of molecular Hamiltonians using the variational quantum eigensolver. We show that encoding symmetries of the simulated Hamiltonian in the…
There is widespread interest in calculating the energy spectrum of a Hamiltonian, for example to analyze optical spectra and energy deposition by ions in materials. In this study, we propose a quantum algorithm that samples the set of…
Quantum computers have an exponential speed-up advantage over classical computers. One of the most prominent utilities of quantum computers is their ability to study complex quantum systems in various fields using quantum computational…
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate that such algorithms can be applied to problems of chemical…
Quantum resonances, i.e., metastable states with a finite lifetime, play an important role in nuclear physics and other domains. Describing this phenomenon theoretically is generally a challenging task. In this work, we combine two…
Recently, we have theoretically proposed and experimentally demonstrated an exact and efficient quantum simulation of photosynthetic light harvesting in nuclear magnetic resonance (NMR), cf. B. X. Wang, \textit{et al.} npj Quantum…
We introduce a protocol for the fast simulation of $n$-dimensional quantum systems on $n$-qubit quantum computers with tunable couplings. A mapping is given between the control parameters of the quantum computer and the matrix elements of…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
Accurately predicting response properties of molecules such as the dynamic polarizability and hyperpolarizability using quantum mechanics has been a long-standing challenge with widespread applications in material and drug design. Classical…
We present quantum algorithms for the estimation of n-time correlation functions, the local and non-local density of states, and dynamical linear response functions. These algorithms are all based on block-encodings - a versatile technique…
We construct a simple translationally invariant, nearest-neighbor Hamiltonian on a chain of 10-dimensional qudits that makes it possible to realize universal quantum computing without any external control during the computational process.…
Simulations of quantum chemistry and quantum materials are believed to be among the most important potential applications of quantum information processors, but realizing practical quantum advantage for such problems is challenging. Here,…
We present high-precision quantum computing simulations of three-body atoms (He, H$^-$) and molecules (H$_2^+$, HD$^+$), the latter being studied beyond the Born-Oppenheimer approximation. The Non-Iterative Disentangled Unitary Coupled…