Computational models are an essential tool for the design, characterization, and discovery
of novel materials. Computationally hard tasks in materials science stretch the limits of …

We propose a computational protocol for quantum simulations of fermionic Hamiltonians on
a quantum computer, enabling calculations on spin defect systems which were previously …

Simulating electronic structure on a quantum computer requires encoding of fermionic
systems onto qubits. Common encoding methods transform a fermionic system of N spin …

The efficient computation of observables beyond the total energy is a key challenge and
opportunity for fault-tolerant quantum computing approaches in quantum chemistry. Here …

In this work we present a method for generating a fermionic encoding tailored to a set of
target fermionic operators and to a target hardware connectivity. Our method uses brute …

With the recent advances in the development of devices capable of performing quantum
computations, a growing interest in finding near-term applications has emerged in many …

Many hybrid quantum-classical algorithms for the application of ground state energy
estimation in quantum chemistry involve estimating the expectation value of a molecular …

A central building block of many quantum algorithms is the diagonalization of Pauli
operators. Although it is always possible to construct a quantum circuit that simultaneously …

Mapping fermionic operators to qubit operators is an essential step for simulating fermionic
systems on a quantum computer. We investigate how the choice of such a mapping interacts …

The framework of this thesis is fault-tolerant quantum algorithms. Grover's algorithm and
quantum walks are described in Chapter 2. We start by highlighting the central role that …