Related papers: Simulated Quantum Computation of Molecular Energie…
Quantum chemical calculations on quantum computers have been focused mostly on simulating molecules in gas-phase. Molecules in liquid solution are however most relevant for Chemistry. Continuum solvation models represent a good compromise…
We compare several quantum phase estimation (QPE) protocols intended for early fault-tolerant quantum computers (EFTQCs) in the context of models of their implementations on a surface code architecture. We estimate the logical and physical…
We present a quantum algorithm for simulating quantum chemistry with gate complexity $\tilde{O}(N^{1/3} \eta^{8/3})$ where $\eta$ is the number of electrons and $N$ is the number of plane wave orbitals. In comparison, the most efficient…
Quantum systems can be dynamically controlled using time-periodic external fields, leading to the concept of Floquet engineering, with promising technological applications. Computing Floquet energy spectra is harder than only computing…
Computer simulation of observable phenomena is an indispensable tool for engineering new technology, understanding the natural world, and studying human society. Yet the most interesting systems are often complex, such that simulating their…
Quantum algorithms for scientific computing require modules implementing fundamental functions, such as the square root, the logarithm, and others. We require algorithms that have a well-controlled numerical error, that are uniformly…
Quantum computing promises the ability to compute properties of quantum systems exponentially faster than classical computers. Quantum advantage is achieved when a practical problem is solved more efficiently on a quantum computer than on a…
Various methods have been developed for the quantum computation of the ground and excited states of physical and chemical systems, but many of them require either large numbers of ancilla qubits or high-dimensional optimization. The quantum…
Natural frequencies and normal modes are basic properties of a structure which play important roles in analyses of its vibrational characteristics. As their computation reduces to solving eigenvalue problems, it is a natural arena for…
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…
Proposals for near-term experiments in quantum chemistry on quantum computers leverage the ability to target a subset of degrees of freedom containing the essential quantum behavior, sometimes called the active space. This approximation…
The use of quantum computing to solve a problem in quantum mechanics is illustrated, step by step, by calculating energies and transition amplitudes in a nonrelativistic quark model. The quantum computations feature the use of variational…
We present computational chemistry data for small molecules ($CO$, $HCl$, $F_2$, $NH_4^+$, $CH_4$, $NH_{3}$, $H_3O^+$, $H{_2}O$, $BeH_{2}$, $LiH$, $OH^-$, $HF$, $HeH^+$, $H_2$), obtained by implementing the Unitary Coupled Cluster method…
Ionic pseudopotentials are widely used in classical simulations of materials to model the effective potential due to the nucleus and the core electrons. Modeling fewer electrons explicitly results in a reduction in the number of plane waves…
An accurate description of electron transport at a molecular level requires a precise treatment of quantum effects. These effects play a crucial role in determining the electron transport properties of single molecules, such as…
Excited states of molecules lie in the heart of photochemistry and chemical reactions. The recent development in quantum computational chemistry leads to inventions of a variety of algorithms that calculate the excited states of molecules…
Over the last few decades, developments in the physical limits of computing and quantum computing have increasingly taught us that it can be helpful to think about physics itself in computational terms. For example, work over the last…
The well-known algorithm for quantum phase estimation requires that the considered unitary is available as a conditional transformation depending on the quantum state of an ancilla register. We present an algorithm converting an unknown…
The performance of the quantum approximate optimization algorithm is evaluated by using three different measures: the probability of finding the ground state, the energy expectation value, and a ratio closely related to the approximation…
This thesis deals with the problematics of the scalability of fault-tolerant quantum computing. This question is studied under the angle of estimating the resources needed to set up such computers. What we call a resource is, in principle,…