Related papers: Digital quantum simulation of molecular vibrations
Computational fluid dynamics lies at the heart of many issues in science and engineering, but solving the associated partial differential equations remains computationally demanding. With the rise of quantum computing, new approaches have…
Perturbation theory is an important technique for reducing computational cost and providing physical insights in simulating quantum systems with classical computers. Here, we provide a quantum algorithm to obtain perturbative energies on…
Variational quantum algorithms are of special importance in the research on quantum computing applications because of their applicability to current Noisy Intermediate-Scale Quantum (NISQ) devices. The main building blocks of these…
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…
Quantum computers can be used to calculate the electronic structure and estimate the ground state energy of many-electron molecular systems. In the present study, we implement the Variational Quantum Eigensolver (VQE) algorithm, as a hybrid…
Quantum heuristics have shown promise in solving various optimization problems, including lattice protein folding. Equally relevant is the inverse problem, protein design, where one seeks sequences that fold to a given target structure. The…
A new web-server called The Molecule Calculator (MolCalc) is presented. The entry page is a molecular editor (JSmol) for interactive molecule building. The resulting structure can then be used to estimate molecular properties such as heats…
Quantum computers can be used to address molecular structure, materials science and condensed matter physics problems, which currently stretch the limits of existing high-performance computing resources. Finding exact numerical solutions to…
Chemistry and materials science are widely regarded as potential killer application fields for quantum hardware. While the dream of unlocking unprecedented simulation capabilities remains compelling, quantum algorithm development must adapt…
State-of-the-art noisy digital quantum computers can only execute short-depth quantum circuits. Variational algorithms are a promising route to unlock the potential of noisy quantum computers since the depth of the corresponding circuits…
Applications of quantum simulation algorithms to obtain electronic energies of molecules on noisy intermediate-scale quantum (NISQ) devices require careful consideration of resources describing the complex electron correlation effects. In…
The computation of electronic structure properties at the quantum level is a crucial aspect of modern physics research. However, conventional methods can be computationally demanding for larger, more complex systems. To address this issue,…
Perturbation theory in quantum mechanics studies how quantum systems interact with their environmental perturbations. Harmonic perturbation is a rare special case of time-dependent perturbations in which exact analysis exists. Some…
The computation of vibrational spectra of diatomic molecules through the exact diagonalization of algebraically determined matrixes based on powers of Morse coordinates is made substantially more efficient by choosing a properly adapted…
Quantum nuclear dynamics with wavepacket time-evolution is classically intractable and viewed as a promising avenue for quantum information processing. Here, we use an IonQ 11-qubit trapped-ion quantum computer, Harmony, to study the…
Quantum machine learning algorithms, the extensions of machine learning to quantum regimes, are believed to be more powerful as they leverage the power of quantum properties. Quantum machine learning methods have been employed to solve…
Molecular rotation, vibration, internal rotation, isomerization, tunneling, intermolecular dynamics of weakly and strongly interacting systems, intra-to-inter-molecular energy transfer, hindered rotation and hindered translation over…
Many-body quantum systems are notoriously hard to study theoretically due to the exponential growth of their Hilbert space. It is also challenging to probe the quantum correlations in many-body states in experiments due to their sensitivity…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
Living organisms exploit complex molecular machines to execute crucial functions in chaotic environments. Inspired by nature's molecular setups we explore the idea of a quantum mechanical device whose purpose is self-protecting quantum…