Related papers: Efficient Protein Ground State Energy Computation …
Quantum annealers are an alternative approach to quantum computing which make use of the adiabatic theorem to efficiently find the ground state of a physically realizable Hamiltonian. Such devices are currently commercially available and…
The current capacity of computers makes it possible to perform simulations of small systems with portable, explicit-solvent potentials achieving high degree of accuracy. However, simplified models must be employed to exploit the behaviour…
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…
Configurational entropy is an important factor in the free energy change of many macromolecular recognition and binding processes, and has been intensively studied. Despite great progresses that have been made, the global sampling remains…
This thesis investigates sampling-based quantum algorithms for electronic ground state energy estimation, focusing on Quantum-Selected Configuration Interaction (QSCI) and Sample-Based Quantum Diagonalization (SQD) as near-term alternatives…
A molecular understanding of how protein function is related to protein structure will require an ability to understand large conformational changes between multiple states. Unfortunately these states are often separated by high free energy…
Protein folding -- the problem of predicting the spatial structure of a protein given its sequence of amino-acids -- has attracted considerable research effort in biochemistry in recent decades. In this work, we explore the potential of…
We devise a quantum-circuit algorithm to solve the ground state and ground energy of artificial graphene. The algorithm implements a Trotterized adiabatic evolution from a purely tight-binding Hamiltonian to one including kinetic,…
Under suitable assumptions, the algorithms in [Lin, Tong, Quantum 2020] can estimate the ground state energy and prepare the ground state of a quantum Hamiltonian with near-optimal query complexities. However, this is based on a block…
A prerequisite to the successful development of quantum computers and simulators is precise understanding of physical processes occurring therein, which can be achieved by measuring the quantum states they produce. However, the resources…
The opportunities afforded by near-term quantum computers to calculate the ground-state properties of small molecules depend on the structure of the computational ansatz as well as the errors induced by device noise. Here we investigate the…
Quantum phase estimation is an important routine in many quantum algorithms, particularly for estimating the ground state energy in quantum chemistry simulations. This estimation involves applying powers of a unitary to the ground state,…
Quantum phase estimation combined with Hamiltonian simulation is the most promising algorithmic framework to computing ground state energies on quantum computers. Its main computational overhead derives from the Hamiltonian simulation…
Quantum phase estimation (QPE) serves as a building block of many different quantum algorithms and finds important applications in computational chemistry problems. Despite the rapid development of quantum hardware, experimental…
The famous, yet unsolved, Fermi-Hubbard model for strongly-correlated electronic systems is a prominent target for quantum computers. However, accurately representing the Fermi-Hubbard ground state for large instances may be beyond the…
When working with quantum states, analysis of the final quantum state generated through probabilistic measurements is essential. This analysis is typically conducted by constructing the density matrix from either partial or full tomography…
For decades, researchers have been applying computer simulation to address problems in biology. However, many of these "grand challenges" in computational biology, such as simulating how proteins fold, remained unsolved due to their great…
Realisation of experiments even on small and medium-scale quantum computers requires an optimisation of several parameters to achieve high-fidelity operations. As the size of the quantum register increases, the characterisation of quantum…
To understand the properties and interactions of materials, and determining the ground state energies is one of the important challenges in quantum chemistry, materials science, and quantum mechanics, where quantum computing can play an…
Estimating the ground state energy of a multiparticle system with relative error $\e$ using deterministic classical algorithms has cost that grows exponentially with the number of particles. The problem depends on a number of state…