Related papers: Quantum simulations of molecular systems with intr…
Variational quantum algorithms exploit the features of superposition and entanglement to optimize a cost function efficiently by manipulating the quantum states. They are suitable for noisy intermediate-scale quantum (NISQ) computers that…
Variational quantum eigensolvers (VQEs) are among the most promising quantum algorithms for solving electronic structure problems in quantum chemistry, particularly during the Noisy Intermediate-Scale Quantum (NISQ) era. In this study, we…
While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular…
Quantum computing presents a promising path toward precise quantum chemical simulations, particularly for systems that challenge classical methods. This work investigates the performance of the Variational Quantum Eigensolver (VQE) in…
It is imperative that useful quantum computers be very difficult to simulate classically; otherwise classical computers could be used for the applications envisioned for the quantum ones. Perfect quantum computers are unarguably…
We explore the preparation of specific nuclear states on gate-based quantum hardware using variational algorithms. Large scale classical diagonalization of the nuclear shell model have reached sizes of $10^9 - 10^{10}$ basis states, but are…
Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid-state physics, materials science, and molecular biology.…
Current quantum simulators suffer from multiple limitations such as short coherence time, noisy operations, faulty readout and restricted qubit connectivity in some platforms. Variational quantum algorithms are the most promising approach…
We present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital (NOMO) method. We…
We propose a method for implementation of a quantum computer using artificial molecules. The artificial molecule consists of two coupled quantum dots stacked along z direction and one single electron. One-qubit and two-qubit gates are…
It is known that quantum computers, if available, would allow an exponential decrease in the computational cost of quantum simulations. We extend this result to show that the computation of molecular properties (energy derivatives) could…
Starting with the basic control system model often employed in NMR pulse design, we derive more realistic control system models taking into account effects such as off-resonant excitation for systems with fixed inter-qubit coupling…
Quantum computers are promising tools for simulating many-body quantum systems due to their potential scaling advantage over classical computers. While significant effort has been expended on many-fermion systems, here we simulate a model…
As quantum computing approaches its first commercial implementations, quantum simulation emerges as a potentially ground-breaking technology for several domains, including Biology and Chemistry. However, taking advantage of quantum…
The negative hydrogen ion is the first three body quantum problem whose ground state energy is calculated using the `Chandrasekhar Wavefunction' that accounts for the electron-electron correlation. Solving multi-body systems is a daunting…
The current proposals for the realization of quantum computer such as NMR, quantum dots and trapped ions are based on the using of an atom or an ion as one qubit. In these proposals a quantum computer consists from several atoms and the…
Current quantum computers are limited in the number of qubits and coherence time, constraining the algorithms executable with sufficient fidelity. The variational quantum eigensolver (VQE) is an algorithm to find an approximate ground state…
In recent years, the Variational Quantum Eigensolver (VQE) has emerged as one of the most popular algorithms for solving the electronic structure problem on near-term quantum computers. The utility of VQE is often hindered by the…
Molecular quantum-dot Cellular Automata (QCA) may provide low-power, high-speed computational hardware for processing classical information. Simulation and modeling play an important role in the design of QCA circuits because fully-coherent…
Many quantum algorithms make use of oracles which evaluate classical functions on a superposition of inputs. In order to facilitate implementation, testing, and resource estimation of such algorithms, we present quantum circuits for…