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Quantum computation of the energy of molecules and materials is one of the most promising applications of fault-tolerant quantum computers. Practical applications require development of quantum algorithms with reduced resource requirements.…
Following the success of Moore's predictions, we are approaching a limit in the miniaturization of semiconductors for computing materials. This has led to the exploration of various research paths to develop alternative computing paradigms,…
Quantum trajectory calculations for electrons are a useful tool in the field of molecular dynamics, e.g. to understand processes in ultrafast spectroscopy. They have, however, two limitation: On the one hand, such calculations are typically…
We propose a framework to solve non-linear and history-dependent mechanical problems based on a hybrid classical computer -- quantum annealer approach. Quantum Computers are anticipated to solve particular operations exponentially faster.…
We present a new approach for numerical solutions of ab initio quantum chemistry systems. The main idea of the approach, which we call canonical diagonalization, is to diagonalize directly the second quantized Hamiltonian by a sequence of…
Although quantum computing hardware has evolved significantly in recent years, spurred by increasing industrial and government interest, the size limitation of current generation quantum computers remains an obstacle when applying these…
Genetic algorithms are heuristic optimization techniques inspired by Darwinian evolution. Quantum computation is a new computational paradigm which exploits quantum resources to speed up information processing tasks. Therefore, it is…
Quantum computing promises exponential improvements in solving large systems of partial differential equations (PDE), which forms a bottleneck in high-resolution computational fluid dynamics (CFD) simulations, in, among others, aerospace…
The discretization approximation method commonly used to simulate the dynamics of quantum system coupled to the environment in continuum often suffers from the periodically partial recovery of initial state because of the effect of finite…
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…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
The quantum computation of electronic energies can break the curse of dimensionality that plagues many-particle quantum mechanics. It is for this reason that a universal quantum computer has the potential to fundamentally change…
Joint diagonalization, the process of finding a shared set of approximate eigenvectors for a collection of matrices, arises in diverse applications such as multidimensional harmonic analysis or quantum information theory. This task is…
With rapid advancements in machine learning, first-order algorithms have emerged as the backbone of modern optimization techniques, owing to their computational efficiency and low memory requirements. Recently, the connection between…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
Quantum computation is an attractive front for many problems that are intractable for computers today. One such problem is nonadiabatic quantum molecular dynamics, where quantized internal states coupling to parameterized modes result in a…
Quantum dynamics of the Bose-Hubbard Model is investigated through a semiclassical hamiltonian picture provided by the Time-Dependent Variational Principle method. The system is studied within a factorized slow/fast dynamics. The…
The dynamics of two-level systems in time-dependent backgrounds is under consideration. We present some new exact solutions in special backgrounds decaying in time. On the other hand, following ideas of Feynman, Vernon and Hellwarth, we…
The purpose of this experiment was to use the known analytical techniques to study the creation, simulation, and measurements of molecular Hamiltonians. The techniques used consisted of the Linear Combination of Atomic Orbitals (LCAO), the…
Classical simulation of quantum systems plays an important role in the study of many-body phenomena and in the benchmarking and verification of quantum technologies. Exact simulation is often limited to small systems because the dimension…