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Quantum phase estimation is the workhorse behind any quantum algorithm and a promising method for determining ground state energies of strongly correlated quantum systems. Low-cost quantum phase estimation techniques make use of circuits…
The major conceptual difficulties of quantum mechanics are analyzed. They are: the notion "wave-particle", the probabilistic interpretation of the Schroedinger wave \psi-function and hence the probability amplitude and its phase, long-range…
In computer simulations, quantum delocalization of atomic nuclei can be modeled making use of the Path Integral (PI) formulation of quantum statistical mechanics. This approach, however, comes with a large computational cost. By restricting…
The quantum approximate optimisation algorithm was proposed as a heuristic method for solving combinatorial optimisation problems on near-term quantum computers and may be among the first algorithms to perform useful computations in the…
Quantum computers are expected to provide a ultimate solver for quantum many-body systems, although it is a tremendous challenge to achieve that goal on current noisy quantum devices. This work illustrated quantum simulations of ab initio…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
The theoretical investigation of non-adiabatic processes is hampered by the complexity of the coupled electron-nuclear dynamics beyond the Born-Oppenheimer approximation. Classically, the simulation of such reactions is limited by the…
We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In this implementation…
Iterative phase estimation has long been used in quantum computing to estimate Hamiltonian eigenvalues. This is done by applying many repetitions of the same fundamental simulation circuit to an initial state, and using statistical…
Estimating observable expectation values in eigenstates of quantum systems has a broad range of applications and is an area where early fault-tolerant quantum computers may provide practical quantum advantage. We develop a hybrid…
Atomistic simulations based on the first-principles of quantum mechanics are reaching unprecedented length scales. This progress is due to the growth in computational power allied with the development of new methodologies that allow the…
It is the matter of fact that quantum mechanics operates with notions that are not determined in the frame of the mechanics' formalism. Among them we can call the notion of "wave-particle" (that, however, does not appear in both classical…
Quantum computing technologies promise to revolutionize calculations in many areas of physics, chemistry, and data science. Their power is expected to be especially pronounced for problems where direct analogs of a quantum system under…
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…
Computational methods are the most effective tools we have besides scientific experiments to explore the properties of complex biological systems. Progress is slowing because digital silicon computers have reached their limits in terms of…
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 has the potential to revolutionize multiple fields by solving complex problems that can not be solved in reasonable time with current classical computers. Nevertheless, the development of quantum computers is still in its…
Quantum computing is gaining increased attention as a potential way to speed up simulations of physical systems, and it is also of interest to apply it to simulations of classical plasmas. However, quantum information science is…
Fermions are fundamental particles which obey seemingly bizarre quantum-mechanical principles, yet constitute all the ordinary matter that we inhabit. As such, their study is heavily motivated from both fundamental and practical incentives.…
Quantum phase estimation is one of the key algorithms in the field of quantum computing, but up until now, only approximate expressions have been derived for the probability of error. We revisit these derivations, and find that by ensuring…