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Simulations of collisions of fundamental particles on a quantum computer are expected to have an exponential advantage over classical methods and promise to enhance searches for new physics. Furthermore, scattering in scalar field theory…
Simulating chemical systems is highly sought after and computationally challenging, as the number of degrees of freedom increases exponentially with the size of the system. Quantum computers have been proposed as a computational means to…
Traditional algorithms for simulating quantum computers on classical ones require an exponentially large amount of memory, and so typically cannot simulate general quantum circuits with more than about 30 or so qubits on a typical PC-scale…
Quantum materials exhibit a wide array of exotic phenomena and practically useful properties. A better understanding of these materials can provide deeper insights into fundamental physics in the quantum realm as well as advance technology…
Near term quantum computers with a high quantity (around 50) and quality (around 0.995 fidelity for two-qubit gates) of qubits will approximately sample from certain probability distributions beyond the capabilities of known classical…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
The design of new devices and experiments in science and engineering has historically relied on the intuitions of human experts. This credo, however, has changed. In many disciplines, computer-inspired design processes, also known as…
The last two decades have seen an explosive growth in the theory and practice of both quantum computing and machine learning. Modern machine learning systems process huge volumes of data and demand massive computational power. As silicon…
A new physical implementation for quantum computation is proposed. The vibrational modes of molecules are used to encode qubit systems. Global quantum logic gates are realized using shaped femtosecond laser pulses which are calculated…
After the emergence of quantum mechanics and realising its need for an accurate understanding of physical systems, numerical methods were being used to undergo quantum mechanical treatment. With increasing system correlations and size,…
We explore how the fundamental problems in quantum molecular dynamics can be modelled using classical simulators (emulators) of quantum computers and the actual quantum hardware available to us today. The list of problems we tackle includes…
The accurate treatment of electron correlation in extended molecular systems remains computationally challenging using classical electronic structure methods. Hybrid quantum-classical algorithms offer a potential route to overcome these…
The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…
Quantum simulations are designed to model quantum systems, and many compilation frameworks have been developed for executing such simulations on quantum computers. Most compilers leverage the capabilities of digital and analog quantum…
It is one of the most fundamental objectives in quantum information science to understand the boundary between the computational power of classical and quantum computers. One possible avenue to explore this boundary is to identify classes…
The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owing to the exponential growth of classical resource…
Quantum bits have technological imperfections. Additionally, the capacity of a component that can be implemented feasibly is limited. Therefore, distributed quantum computation is required to scale up quantum computers. This dissertation…
This paper describes an algorithmic system called SQT for the computer simulation of a wide class of quantum experiments on entangled particles. SQT maintains a hidden internal state for each particle and it provides an initialization…
Digital quantum simulation uses the capabilities of quantum computers to determine the dynamics of quantum systems, which are beyond the computability of modern classical computers. A notoriously challenging task in this field is the…
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…