Related papers: Near- and long-term quantum algorithmic approaches…
Our understanding of the physics of biological molecules, such as proteins and DNA, is limited because the approximations we usually apply to model inert materials are not in general applicable to soft, chemically inhomogeneous systems. The…
We show that combining vibrational spectroscopy with signal processing can result in a scheme for ultrasensitive detection of molecules. We consider the vibrational spectrum as a signal on the energy axis and apply a matched filter on that…
Quantum chemistry is one of the most promising applications for which quantum computing is expected to have significant impact. Despite considerable research in the field of electronic structure, calculating the vibrational properties of…
The detection of vibrational excitations of individual molecules on surfaces by scanning tunneling spectroscopy does not obey strict selection rules but rather propensity rules. The experimental verification of these is challenging because…
Development of quantum architectures during the last decade has inspired hybrid classical-quantum algorithms in physics and quantum chemistry that promise simulations of fermionic systems beyond the capability of modern classical computers,…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
The accurate computational study of wavepacket nuclear dynamics is considered to be a classically intractable problem, particularly with increasing dimensions. Here we present two algorithms that, in conjunction with other methods developed…
We propose a quantum algorithm for solving the following problem: given the Hamiltonian of a physical system and one of its eigenvalues, how to obtain the corresponding eigenstate? The algorithm is based on the resonance phenomena. For a…
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…
Spectroscopy is the most important method for probing the structure of molecules. However, predicting molecular spectra on classical computers is computationally expensive, with the most accurate methods having a cost that grows…
Hamiltonian systems of ordinary and partial differential equations are fundamental mathematical models spanning virtually all physical scales. A critical property for the robustness and stability of computational methods in such systems is…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
A procedure for calculation of rotation-vibration states of medium sized molecules is presented. It combines the advantages of variational calculations and perturbation theory. The vibrational problem is solved by diagonalizing a…
The variational quantum eigensolver (or VQE) uses the variational principle to compute the ground state energy of a Hamiltonian, a problem that is central to quantum chemistry and condensed matter physics. Conventional computing methods are…
Quantum-classical hybrid algorithms are emerging as promising candidates for near-term practical applications of quantum information processors in a wide variety of fields ranging from chemistry to physics and materials science. We report…
Quantum algorithms speeding up classical counterparts are proposed for the problems: 1. Recognition of eigenvalues with fixed precision. Given a quantum circuit generating unitary mapping $U$ and a complex number the problem is to determine…
Quantum computers have the potential to transform the ways in which we tackle some important problems. The efforts by companies like Google, IBM and Microsoft to construct quantum computers have been making headlines for years. Equally…
Variational quantum algorithms aim at harnessing the power of noisy intermediate-scale quantum computers, by using a classical optimizer to train a parameterized quantum circuit to solve tractable quantum problems. The variational quantum…
The problem of correlation between quantum states of four-atomic molecules in different geometrical configurations is reviewed in detail. A general, still simple rule is obtained which allows one to correlate states of a linear four-atomic…
Anharmonicities provide a wealth of information about the vibrational dynamics, mode coupling and energy transfer within a polyatomic system. In this contribution we show how driven molecular dynamics trajectories can be used to extract…