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We introduce a hybrid classical-quantum algorithm to compute dynamical correlation functions and excitation spectra in many-body quantum systems, with a focus on molecular systems. The method combines classical preparation of a perturbed…
Quantum simulation, the simulation of quantum processes on quantum computers, suggests a path forward for the efficient simulation of problems in condensed-matter physics, quantum chemistry, and materials science. While the majority of…
We present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital (NOMO) method. We…
In this paper we develop a quantum algorithm to realize finite temperature simulation on a quantum computer. As quantum computers use real-time evolution we did not use the imaginary time methods popular on classical algorithms. Instead, we…
We revisit quantum phase estimation algorithms for the purpose of obtaining the energy levels of many-body Hamiltonians and pay particular attention to the statistical analysis of their outputs. We introduce the mean phase direction of the…
Parity-time ($PT$)-symmetric Hamiltonians exhibit non-unitary dynamical evolution while maintaining real spectra, and offer unique approaches to quantum sensing and entanglement generation. Here we present a method for simulating the…
A candidate application for quantum computers is to simulate the low-temperature properties of quantum systems. For this task, there is a well-studied quantum algorithm that performs quantum phase estimation on an initial trial state that…
We present a quantum algorithm for simulating rovibrational Hamiltonians on fault-tolerant quantum computers. The method integrates exact curvilinear kinetic energy operators and general-form potential energy surfaces expressed in a hybrid…
Quantum computation appears to offer significant advantages over classical computation and this has generated a tremendous interest in the field. In this thesis we consider the application of quantum computers to scientific computing and…
We develop circuit implementations for digital-level quantum Hamiltonian dynamics simulation algorithms suitable for implementation on a reconfigurable quantum computer, such as trapped ions. Our focus is on the co-design of a problem, its…
A quantum simulator is a device engineered to reproduce the properties of an ideal quantum model. It allows the study of quantum systems that cannot be efficiently simulated on classical computers. While a universal quantum computer is also…
Demonstrating quantum advantage has been a pressing challenge in the field. Most claimed quantum speedups rely on a subroutine in which classical information can be accessed in a coherent quantum manner, which imposes a crucial constraint…
The fundamental question of how to best simulate quantum systems using conventional computational resources lies at the forefront of condensed matter and quantum computation. It impacts both our understanding of quantum materials and our…
The procedure for simulating the nuclear magnetic resonance spectrum linked to the spin system of a molecule for a certain nucleus entails diagonalizing the associated Hamiltonian matrix. As the dimensions of said matrix grow exponentially…
Current quantum devices execute specific tasks that are hard for classical computers and have the potential to solve problems such as quantum simulation of material science and chemistry, even without error correction. For practical…
In this work, we study the pairing Hamiltonian with four particles at finite temperatures on a quantum simulator and a superconducting quantum computer. The excited states are obtained by the variational quantum deflation (VQD). The…
Accurate models for open quantum systems -- quantum states that have non-trivial interactions with their environment -- may aid in the advancement of a diverse array of fields, including quantum computation, informatics, and the prediction…
For decades, computational chemistry has been posited as one of the areas in which quantum computing would revolutionize. However, the algorithmic advantages that fault-tolerant quantum computers have for chemistry can be overwhelmed by…
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…
Quantum chemistry and materials science are among the most promising areas for demonstrating algorithmic quantum advantage and quantum utility due to their inherent quantum mechanical nature. Still, large-scale simulations of quantum…