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Quantum computers promise to efficiently solve important problems that are intractable on a conventional computer. For quantum systems, where the dimension of the problem space grows exponentially, finding the eigenvalues of certain…
Quantum mechanics has introduced a new theoretical framework for the study of molecules, enabling the prediction of properties and dynamics through the solution of the Schr\"odinger equation applied to these systems. However, solving this…
Quantum state tomography is an important tool for quantum communication, computation, metrology, and simulation. Efficient quantum state tomography on a high dimensional quantum system is still a challenging problem. Here, we propose a…
Quantum computational chemistry holds great promise for simulating molecular systems more efficiently than classical methods by leveraging quantum bits to represent molecular wavefunctions. However, current implementations face significant…
Quantum phase estimation (QPE) is a promising quantum algorithm for obtaining molecular ground-state energies with chemical accuracy. However, its computational cost, dominated by the Hamiltonian 1-norm $\lambda$ and the cost of the block…
Improving the efficiency and accuracy of energy calculations has been of significant and continued interest in the area of materials informatics, a field that applies machine learning techniques to computational materials data. Here, we…
The preparation of quantum states using short quantum circuits is one of the most promising near-term applications of small quantum computers, especially if the circuit is short enough and the fidelity of gates high enough that it can be…
We present an efficient quantum algorithm for preparing a pure state on a quantum computer, where the quantum state corresponds to that of a molecular system with a given number $m$ of electrons occupying a given number $n$ of spin…
Anharmonic potential quantum system play crucial role in physics as they provide a more realistic description of oscillatory phenomena, which often deviate from the idealized harmonic model. However, simulating such system on classical…
We introduce the idea of using adiabatic rotation to generate superpositions of a large class of quantum states. For quantum computing this is an interesting alternative to the well-studied "straight line" adiabatic evolution. In ways that…
This work demonstrates a systematic implementation of hybrid quantum-classical computational methods for investigating corrosion inhibition mechanisms on aluminum surfaces. We present an integrated workflow combining density functional…
Achieving quantum advantage in efficiently estimating collective properties of quantum many-body systems remains a fundamental goal in quantum computing. While the quantum gradient estimation (QGE) algorithm has been shown to achieve doubly…
We propose a hybrid approach to simulate quantum many body dynamics by combining Trotter based quantum algorithm with classical dynamic mode decomposition. The interest often lies in estimating observables rather than explicitly obtaining…
We propose and analyze a sample-efficient protocol to estimate the fidelity between an experimentally prepared state and an ideal target state, applicable to a wide class of analog quantum simulators without advanced sophisticated…
Optimally-shaped electromagnetic fields have the capacity to coherently control the dynamics of quantum systems and thus offer a promising means for controlling molecular transformations relevant to chemical, biological, and materials…
Many claims of computational advantages have been made for quantum computing over classical, but they have not been demonstrated for practical problems. Here, we present algorithms for solving time-dependent PDEs, with particular reference…
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…
Calculating the energy spectrum of a quantum system is an important task, for example to analyse reaction rates in drug discovery and catalysis. There has been significant progress in developing algorithms to calculate the ground state…
The experimental realization of increasingly complex quantum states underscores the pressing need for new methods of state learning and verification. In one such framework, quantum state tomography, the aim is to learn the full quantum…
In this article, we discuss how a kind of hybrid computation, which employs symbolic, numeric, classic, and quantum algorithms, allows us to conduct Hartree-Fock electronic structure computation of molecules. In the proposed algorithm, we…