Related papers: Morse Potential on a Quantum Computer for Molecule…
Quantum computation of vibrational properties of molecules is a promising platform to obtain computational advantages for computational chemistry. However, fault-tolerant quantum computations of vibrational properties remain a relatively…
We compute the quantum work distribution for a driven Morse oscillator. To this end, we solve the time-dependent dynamics for a scale-invariant process, from which the exact expressions for the transition probabilities are found. Special…
A method is presented in which the ground-state subspace is projected out of a Hamiltonian representation. As a result of this projection, an effective Hamiltonian is constructed where its ground-state coincides with an excited-state of the…
We present calculations of the ground and excited state energies of spin defects in solids carried out on a quantum computer, using a hybrid classical/quantum protocol. We focus on the negatively charged nitrogen vacancy center in diamond…
Quantum computers have the potential to revolutionise our understanding of the microscopic behaviour of materials and chemical processes by enabling high-accuracy electronic structure calculations to scale more efficiently than is possible…
The ability of near-term quantum computers to represent classically-intractable quantum states has brought much interest in using such devices for estimating the ground and excited state energies of fermionic Hamiltonians. The usefulness of…
Quantum computing opens up new possibilities for the simulation of many-body nuclear systems. As the number of particles in a many-body system increases, the size of the space if the associated Hamiltonian increases exponentially. This…
Key properties of physical systems can be described by the eigenvalues of matrices that represent the system. Computational algorithms that determine the eigenvalues of these matrices exist, but they generally suffer from a loss of…
The complex-scaling method can be used to calculate molecular resonances within the Born-Oppenheimer approximation, assuming the electronic coordinates are dilated independently of the nuclear coordinates. With this method, one will…
We use the Variational Quantum Eigensolver (VQE) as implemented in the Qiskit software package to compute the ground state energy of small molecules derived from water, H$_2$O, and hydrogen cyanide, HCN. The work aims to benchmark…
Exact solutions for vibrational levels of diatomic molecules via the Morse potential are obtained by means of the asymptotic iteration method. It is shown that, the numerical results for the energy eigenvalues of $^{7}Li_{2}$ are all in…
Starting from a potential with a continuum of energy eigenstates, we show how the methods of supersymmetric quantum mechanics can be used to generate families of potentials with bound states in the continuum [BICs]. We also find the…
We report a first demonstration for the application of quantum computing to heavy quarkonium spectroscopy study. Based on a Cornell-potential model for the heavy quark and antiquark system, we show how this Hamiltonian problem can be…
We consider the time-independent Wigner functions of phase-space quantum mechanics (a.k.a. deformation quantization) for a Morse potential. First, we find them by solving the $\ast$-eigenvalue equations, using a method that can be applied…
The supersymmetric solutions of PT-/non-PT-symmetric and non-Hermitian deformed Morse and P\"{o}schl-Teller potentials are obtained by solving the Schr\"{o}dinger equation. The Hamiltonian hierarchy method is used to get the real energy…
Quantum computing has recently been emerging in theoretical chemistry as a realistic avenue meant to offer computational speedup to challenging eigenproblems in the context of strongly-correlated molecular systems or extended materials.…
We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational anharmonic Hamiltonians. Our method supports generic reference…
We propose two potential realisations for quantum bits based on nanometre scale magnetic particles of large spin S and high anisotropy molecular clusters. In case (1) the bit-value basis states |0> and |1> are the ground and first excited…
Calculating the molecular ground-state energy is a central challenge in computational chemistry. Conventional methods such as the Complete Active Space Configuration Interaction scale exponentially with molecular size, limiting their…
Sufficient conditions for complete controllability of $N$-level quantum systems subject to a single control pulse that addresses multiple allowed transitions concurrently are established. The results are applied in particular to Morse and…