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In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
Quantum computers process information with the laws of quantum mechanics. Current quantum hardware is noisy, can only store information for a short time, and is limited to a few quantum bits, i.e., qubits, typically arranged in a planar…
Digital quantum simulators are among the most appealing applications of a quantum computer. Here we propose a universal, scalable, and integrated quantum computing platform based on tunable nonlinear electromechanical nano-oscillators. It…
Scaling the size of monolithic quantum computer systems is a difficult task. As the number of qubits within a device increases, a number of factors contribute to decreases in yield and performance. To meet this challenge, distributed…
Accurate solutions to the electronic Schr\"odinger equation can provide valuable insight for electron interactions within molecular systems, accelerating the molecular design and discovery processes in many different applications. However,…
CONQUEST is a DFT code which was designed from the beginning to enable extremely large-scale calculations on massively parallel platforms, implementing both exact and linear scaling solvers for the ground state. It uses local basis sets…
Commercially impactful quantum algorithms such as quantum chemistry and Shor's algorithm require a number of qubits and gates far beyond the capacity of any existing quantum processor. Distributed architectures, which scale horizontally by…
This dissertation explores quantum computation using qudits encoded into large spins, emphasizing the concept of quantum co-design to harness the unique capabilities of physical platforms for enhanced quantum information processing. First,…
Quantum computers, which take advantage of the superposition and entanglement of physical states, could outperform their classical counterparts in solving problems with technological impact, such as factoring large numbers and searching…
Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced,…
We point out that superconducting quantum computers are prospective for the simulation of the dynamics of spin models far from equilibrium, including nonadiabatic phenomena and quenches. The important advantage of these machines is that…
Several methodologies are developed for large-scale atomistic simulations with fully quantum mechanical description of electron systems. The important methodological concepts are (i) generalized Wannier state, (ii) Krylov subspace and (iii)…
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…
Exploring the potential application of quantum computers in material design and drug discovery has attracted a lot of interest in the age of quantum computing. However, the quantum resource requirement for solving practical electronic…
Today, people are looking forward to get an awesome computational power. This kind of desire can be answered by quantum computing. By adopting quantum mechanics theory, it can generate a very fast computation result. As known, quantum…
High-fidelity quantum simulations demand hardware-software co-design architectures, which are crucial for adapting to complex problems such as strongly correlated dynamics in condensed matter. By leveraging co-design strategies, we can…
This work presents the implementation of a fragment-based, quantum-centric supercomputing workflow for computing molecular electronic structure using quantum hardware. The workflow is applied to predict the relative energies of two…
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 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…
Quantum computers face inherent scaling challenges, a fact that necessitates investigation of distributed quantum computing systems, whereby scaling is achieved through interconnection of smaller quantum processing units. However,…