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Quantum computing is an emerging field on the multidisciplinary interface between physics, engineering, and computer science with the potential to make a large impact on computational intelligence (CI). The aim of this paper is to introduce…
A quantum information processor is proposed that combines experimental techniques and technology successfully demonstrated either in nuclear magnetic resonance experiments or with trapped ions. An additional inhomogenenous magnetic field…
The surface integral method for estimating ionic-covalent interactions in diatomic systems been successful in producing cross sections for mutual neutralisation (MN) in reasonable agreement with experimental results for branching fractions…
We present the One-orbital Ensemble Self-Consistent Field (OE-SCF) method, an {alternative} orbital-free DFT solver that extends the applicability of DFT to system sizes beyond the nanoscale while retaining the accuracy required to be…
The quantum approximate optimization algorithm (QAOA) transforms a simple many-qubit wavefunction into one which encodes a solution to a difficult classical optimization problem. It does this by optimizing the schedule according to which…
The quantum approximate optimization algorithm (QAOA) is a leading iterative variational quantum algorithm for heuristically solving combinatorial optimization problems. A large portion of the computational effort in QAOA is spent by the…
The basic concepts of orbital entanglement and its application to chemistry are briefly reviewed. The calculation of orbital entanglement measures from correlated wavefunctions is discussed in terms of reduced $n$-particle density matrices.…
In the Noisy Intermediate-Scale Quantum (NISQ) era, solving the electronic structure problem from chemistry is considered as the "killer application" for near-term quantum devices. In spite of the success of variational hybrid…
The Quantum Approximate Optimization Algorithm (QAOA) is a highly promising variational quantum algorithm that aims to solve combinatorial optimization problems that are classically intractable. This comprehensive review offers an overview…
The quasi-neutral hybrid model with kinetic ions and fluid electrons is a promising approach for bridging the inherent multi-scale nature of many problems in space and laboratory plasmas. Here, a novel, implicit, particle-in-cell based…
The natural orbital functional theory (NOFT) has emerged as an alternative formalism to both density functional (DF) and wavefunction methods. In NOFT, the electronic structure is described in terms of the natural orbitals (NOs) and their…
The quantum approximate optimization algorithm (QAOA) is known for its capability and universality in solving combinatorial optimization problems on near-term quantum devices. The results yielded by QAOA depend strongly on its initial…
In the framework of 't Hooft's quantization proposal, we show how to obtain from the composite system of two classical Bateman's oscillators a quantum isotonic oscillator. In a specific range of parameters, such a system can be interpreted…
Discrete radio resource management problems in dense wireless networks are naturally cast as quadratic unconstrained binary optimization (QUBO) programs but are difficult to solve at scale. We investigate a quantum-classical approach based…
It is the ultimate goal of this work to foster synergy between quantum chemistry and the flourishing field of quantum information theory. For this, we first translate quantum information concepts such as entanglement and correlation into…
Quantum Approximate Optimization Algorithm (QAOA) is a promising quantum heuristic with empirical evidence of speedup over classical state-of-the-art for some problems. QAOA uses a parameterized circuit with $p$ layers, where higher $p$…
Quantum-logic techniques for state preparation, manipulation, and non-destructive interrogation are increasingly being adopted for experiments on single molecular ions confined in traps. The ability to control molecular ions on the quantum…
The self-consistent field (SCF) iteration, combined with its variants, is one of the most widely used algorithms in quantum chemistry. We propose a procedure to adapt the SCF iteration for the p-Laplacian eigenproblem, which is an important…
The variational quantum eigensolver (VQE) has emerged as one of the leading quantum algorithms for solving electronic structure problems on near-term noisy intermediate-scale quantum devices. However, its practical application to quantum…
Quantum-chemical multi-configurational methods are required for a proper description of static electron correlation, a phenomenon inherent to the electronic structure of molecules with multiple (near-)degenerate frontier orbitals. Here, we…