Related papers: Quantum Embedding Theory for Strongly-correlated S…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
Quantum defect embedding theory (QDET) is a many-body embedding method designed to describe condensed systems with correlated electrons localized within a given region of space, for example spin defects in semiconductors and insulators.…
Quantum computers hold promise to improve the efficiency of quantum simulations of materials and to enable the investigation of systems and properties more complex than tractable at present on classical architectures. Here, we discuss…
Point defects are of interest for many applications, from quantum sensing to modifying bulk properties of materials. Because of their localized orbitals, the electronic states are often strongly correlated, which has led to a proliferation…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
Using a recently developed quantum embedding theory, we present first principles calculations of strongly correlated states of spin defects in diamond. Within this theory, effective Hamiltonians are constructed, which can be solved by…
Quantum embedding methods have become a powerful tool to overcome deficiencies of traditional quantum modelling in materials science. However, while these are systematically improvable in principle, in practice it is rarely possible to…
In complex systems, it is often the case that the region of interest forms only one part of a much larger system. The idea of joining two different quantum simulations - a high level calculation on the active region of interest, and a low…
Interacting fermions on a lattice can develop strong quantum correlations, which lie at the heart of the classical intractability of many exotic phases of matter. Seminal efforts are underway in the control of artificial quantum systems,…
Quantum circuit complexity is a fundamental concept whose importance permeates quantum information, computation, many-body physics and high-energy physics. While extensively studied in closed systems, its characterization and behaviors in…
Quantum embedding theories are powerful tools for approximately solving large-scale strongly correlated quantum many-body problems. The main idea of quantum embedding is to glue together a highly accurate quantum theory at the local scale…
We develop a quantum embedding method that enables accurate and efficient treatment of interactions between molecules and an environment, while explicitly including many-body correlations. The molecule is composed of classical nuclei and…
In this thesis we present new results relevant to two important problems in quantum information science: the development of a theory of entanglement and the exploration of the use of controlled quantum systems to the simulation of quantum…
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…
Although a universal quantum computer is still far from reach, the tremendous advances in controllable quantum devices, in particular with solid-state systems, make it possible to physically implement "quantum simulators". Quantum…
We survey recent work on designing and evaluating quantum computing implementations based on nuclear or bound-electron spins in semiconductor heterostructures at low temperatures and in high magnetic fields. General overview is followed by…
Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from…
We present calculations of the ground and excited state energies of spin defects in solids carried out on a quantum computer, using a hybrid classical/quantum protocol. We focus on the negatively charged nitrogen vacancy center in diamond…
There is a pressing need for more accurate computational simulations of the opto-electronic properties of defects in materials to aid in the development of quantum sensing platforms. In this work, we explore how quantum computers could be…
We present an embedding approach for semiconductors and insulators based on or- bital rotations in the space of occupied Kohn-Sham orbitals. We have implemented our approach in the popular VASP software package. We demonstrate its power for…