This thesis contains four projects: entanglement and quantum phase transition in one-dimensional quantum dots system; entanglement and electron correlation in molecular systems; quantum teleportation in one-dimensional quantum dots system and simulation of molecular systems on a quantum computer. Chapter 1 presents a general introduction to quantum computing. A brief history and motivation for quantum computing is introduced. In Chapter 2, we studied the entanglement of an array of quantum dots system modeled by one-dimensional Hubbard Hamiltonian and the relation between quantum entanglement and quantum phase transition. In Chapter 3, entanglement in molecular systems is studied. It is proved that the full configuration interaction (FCI) wave function violates Bell’s inequality, thus it is entangled; while the Hartree-Fock (HF) wave function does not violate Bell’s inequality, so it is unentangled. Based on this, we studied the relation between quantum entanglement and electron correlation in molecular systems. We suggested that quantum entanglement might be used as an alternative way to measure electron correlation in molecular systems. The application of entanglement in an array of quantum dots system in quantum teleportation is studied in Chapter 4. We showed that the space-spin entanglement in the quantum dots system can be filtered to obtain pure spin (space) entanglement, and it can be used in quantum teleportation. We also showed that by selecting appropriate Hamiltonian for the C-NOT gate, the spin-based information can be transformed into charge-based information. The pulse sequence for realizing the C-NOT operation is given. In Chapter 5, we studied the simulation of molecular systems on a quantum computer. We proposed a quantum algorithm to solve the Schrödinger equation using the basis set method based on the multi-configuration self-consistent (MCSCF) wave function. By using this algorithm, the potential energy surfaces of molecules, even some complicated regions, can be studied more efficiently than if the simpler HF wave function was employed. This algorithm can give high success probability, almost deterministic results for ground state and excited states. A small increase in the number of configuration state functions in the MCSCF wave function can dramatically increase the success probability of the quantum algorithm. A multi-reference configuration interaction approach is suggested for the treatment of larger systems. We generalized this method to the finite element method and simulated a quantum system of one particle in Yukawa potential. We showed that numerical methods for solving differential equations can be implemented efficiently on a quantum computer.
This thesis contains four projects: entanglement and quantum phase transition in one-dimensional quantum dots system; entanglement and electron correlation in molecular systems; quantum teleportation in one-dimensional quantum dots system and simulation of molecular systems on a quantum computer. Chapter 1 presents a general introduction to quantum computing. A brief history and motivation for quantum computing is introduced. In Chapter 2, we studied the entanglement of an array of quantum dots system modeled by one-dimensional Hubbard Hamiltonian and the relation between quantum entanglement and quantum phase transition. In Chapter 3, entanglement in molecular systems is studied. It is proved that the full configuration interaction (FCI) wave function violates Bell’s inequality, thus it is entangled; while the Hartree-Fock (HF) wave function does not violate Bell’s inequality, so it is unentangled. Based on this, we studied the relation between quantum entanglement and electron correlation in molecular systems. We suggested that quantum entanglement might be used as an alternative way to measure electron correlation in molecular systems. The application of entanglement in an array of quantum dots system in quantum teleportation is studied in Chapter 4. We showed that the space-spin entanglement in the quantum dots system can be filtered to obtain pure spin (space) entanglement, and it can be used in quantum teleportation. We also showed that by selecting appropriate Hamiltonian for the C-NOT gate, the spin-based information can be transformed into charge-based information. The pulse sequence for realizing the C-NOT operation is given. In Chapter 5, we studied the simulation of molecular systems on a quantum computer. We proposed a quantum algorithm to solve the Schrödinger equation using the basis set method based on the multi-configuration self-consistent (MCSCF) wave function. By using this algorithm, the potential energy surfaces of molecules, even some complicated regions, can be studied more efficiently than if the simpler HF wave function was employed. This algorithm can give high success probability, almost deterministic results for ground state and excited states. A small increase in the number of configuration state functions in the MCSCF wave function can dramatically increase the success probability of the quantum algorithm. A multi-reference configuration interaction approach is suggested for the treatment of larger systems. We generalized this method to the finite element method and simulated a quantum system of one particle in Yukawa potential. We showed that numerical methods for solving differential equations can be implemented efficiently on a quantum computer.
This thesis studies four related projects: tuning entanglement for spin systems, de-coherence and dynamics of entanglement, entanglement as measure of electron correlation in chemical systems and quantum algorithms to search for global minima. Chapter 1 presents a general introduction and the motivation for these research areas. It is composed of a brief review of the history and the future of modern computers and the state-of-art areas in quantum computation and information. Chapter 2 will be dedicated to introducing the concept of entanglement, its importance, quantification and applications. Then in Chapter 3, the properties of a set of localized spins, which are coupled to an external magnetic field through exchange interaction, are investigated. It is shown that entanglement can be controlled and tuned by varying the anisotropy parameter in the Hamiltonian, and by introducing impurities into the systems. Furthermore, the scheme for amplifying the internal entanglement by external interaction is also studied. In Chapter 4, the applications of the entanglement concept for de-coherence and dynamics is considered. In particular, the dynamics of entanglement for one-dimensional spin systems, which are coupled through nearest neighbor exchange interaction and subject to an external time-dependent magnetic field, is investigated. Using the two-site density matrix, the time-dependent entanglement of formation between nearest neighbor qubits is calculated. It is found that the entanglement can be localized between nearest neighbor qubits for certain values of the external time-dependent magnetic field. In quantum chemistry calculations, the correlation energy is defined as the difference between the Hartree-Fock limit energy and the exact solution of the non-relativistic Schrödinger equation. In Chapter 5, the application of entanglement as an alternative measure of the electron correlation in quantum chemistry calculations is proposed. Entanglement is directly observable and it is one of the most striking properties of quantum mechanics. Finally, Chapter 6 presents the latest research results in developing quantum algorithms for searching the global minima. In this Chapter, the modified Grover’s quantum algorithm using modest numbers of quantum bits to find a global minimum for real problems is demonstrated.
Entanglement, according to the physicist Erwin Schrdinger, the essence of Quantum Mechanics, has been known for a long time now to be the source of paradoxes. The most remarkable one is called non-locality and it is at the heart of the Einstein-Podolsky-Rosen (EPR) paradox and of the fact that Quantum Mechanics violates Bell’s inequalities. Recent years, entanglement has emerged as the resource that makes quantum information science so successful. Indeed, based on entanglement, various informational tasks become feasible while they would be impossible using classical physics. Following this new trend in quantum information science, a growing community of scientists has started to investigate the resource entanglement, quantum algorithms, and the possibility of building a quantum computer that perform the quantum algorithms. However, the issue of quantum state interacting with the environment causes errors in the process of quantum computation. These errors arise mainly from decoherence, or the tendency of a quantum computer to decay from a given quantum state into an incoherent state as it interacts with the adjacent state of the environment. These interactions between the environment and quantum bits are unavoidable, and induce the breakdown of information stored in the quantum computer, and thus ended up with errors in computation. In order for quantum computer to be used to solve problems, decoherence and other potential sources of error must be reduced to an acceptable level. In this thesis, we study the various measures for quantifying bipartite and multipartite quantum entanglement for pure and mixed states. We look into the implementation of a quantum network as a universal quantum estimator where its use for estimation of state purity and entanglement are discussed in the first two chapters. The following chapters focus on quantum information processing, where one of the most useful algorithms is discussed, namely the Grover search algorithm. Based on our understanding of various entanglement measures, we study how concurrence changes over Grover search iterations. We further explore the use of this algorithm and quantum Fourier algorithm for applications in the field of bioinformatics. We then review in chapter 5 the progress made in semiconductor quantum dots systems, which have been used in many implementation for quantum information processing. We look into two applications where double quantum dots system can be exploited in chapter 6, namely the quantum teleportation and quantum state transfer. We investigate the various entanglement measures in a double quantum dots system. By introducing decoherence, we identify settings where such system can be used with acceptable performance in these applications. We conclude that quantum teleportation and quantum state transfer remain possible for a large range of external magnetic field and interdot distance under mild decoherence conditions. In chapter 7, we further investigate the nearest neighbor (NN) and nextnearest neighbor (NNN) interactions in the quantum network of one dimension structure. We perform comprehensive numerical studies on the ground state concurrence of both Heisenberg XXX model and Heisenberg XX model with periodic boundary and open boundary conditions. We found that although next-nearest-neighbor interaction does not enhance entanglement in nearest-neighbor pair in Heisenberg XXX model with periodic boundary condition, for Heisenberg XXX model with open boundary condition, nearest neighbor entanglement could be enhanced by next-nearest-neighbor nteraction. This feature is also present in Heisenberg XX model both in periodic and open boundary conditions. In the last chapter, we conclude on our research and provide some outlooks into the future development of quantum network systems.
Simulating a quantum system is more efficient on a quantum computer than on a classical computer. The time required for solving the Schrödinger equation to obtain molecular energies has been demonstrated to scale polynomially with system size on a quantum computer, in contrast to the well-known result of exponential scaling on a classical computer. In this paper, we present a quantum algorithm to obtain the energy spectrum of molecular systems based on the multiconfigurational self-consistent field (MCSCF) wave function. By using a MCSCF wave function as the initial guess, the excited states are accessible. Entire potential energy surfaces of molecules can be studied more efficiently than if the simpler Hartree-Fock guess was employed. We show that a small increase of the MCSCF space can dramatically increase the success probability of the quantum algorithm, even in regions of the potential energy surface that are far from the equilibrium geometry. For the treatment of larger systems, a multi-reference configuration interaction approach is suggested. We demonstrate that such an algorithm can be used to obtain the energy spectrum of the water molecule.
Quantum mechanics led us to reconsider the scope of physics and its building principles, such as the notions of realism and locality. More recently, quantum theory has changed in an equally dramatic manner our understanding of information processing and computation. On one hand, the fundamental properties of quantum systems can be harnessed to transmit, store, and manipulate information in a more efficient and secure way than possible in the realm of classical physics. On the other hand, the development of systematic procedures to manipulate systems of a large number of particles in the quantum regime, crucial to the implementation of quantum-based information processing, has triggered new possibilities in the exploration of quantum many-body physics and related areas. In this thesis, we present new results relevant to two important problems in quantum information science: the development of a theory of entanglement, intrinsically quantum correlations, and the exploration of the use of controlled quantum systems to the computation and simulation of quantum many-body phenomena. In the first part we introduce a new approach to the study of entanglement
Simulating a quantum system is more efficient on a quantum computer than on a classical computer. The time required for solving the Schro¨ dinger equation to obtain molecular energies has been demonstrated to scale polynomially with system size on a quantum computer, in contrast to the well-known result of exponential scaling on a classical computer. In this paper, we present a quantum algorithm to obtain the energy spectrum of molecular systems based on the multiconfigurational self-consistent field (MCSCF) wave function. By using a MCSCF wave function as the initial guess, the excited states are accessible. Entire potential energy surfaces of molecules can be studied more efficiently than if the simpler Hartree–Fock guess was employed. We show that a small increase of the MCSCF space can dramatically increase the success probability of the quantum algorithm, even in regions of the potential energy surface that are far from the equilibrium geometry. For the treatment of larger systems, a multi-reference configuration interaction approach is suggested. We demonstrate that such an algorithm can be used to obtain the energy spectrum of the water molecule.
We study the relation between quantum entanglement and electron correlation in quantum chemistry calculations. We prove that the Hartree-Fock (HF) wave function does not violate Bell's inequality, thus is not entangled while the configuration interaction (CI) wave function is entangled since it violates Bell's inequality. Entanglement is related to electron correlation and might be used as an alternative measure of the electron correlation in quantum chemistry calculations. As an example we show the calculations of entanglement for the H2 molecule and how it is related to electron correlation of the system, which is the difference between the exact and the HF energies.