Dynamical Self-energy Mapping (DSEM) for Creation of Sparse Hamiltonians Suitable for Quantum Computing.
TL;DR: In this paper, a dynamical self-energy mapping (DSEM) algorithm is proposed to find a sparse Hamiltonian representation for molecular problems, which can reduce the depth of the quantum circuit by an order of magnitude when compared with simulations involving a full Hamiltonian.
Abstract: We present a two-step procedure called the dynamical self-energy mapping (DSEM) that allows us to find a sparse Hamiltonian representation for molecular problems. In the first part of this procedure, the approximate self-energy of a molecular system is evaluated using a low-level method and subsequently a sparse Hamiltonian is found that best recovers this low-level dynamic self-energy. In the second step, such a sparse Hamiltonian is used by a high-level method that delivers a highly accurate dynamical part of the self-energy that is employed in later calculations. The tests conducted on small molecular problems show that the sparse Hamiltonian parameterizations lead to very good total energies. DSEM has the potential to be used as a classical-quantum hybrid algorithm for quantum computing where the sparse Hamiltonian containing only O(n2) terms on a Gaussian orbital basis, where n is the number of orbitals in the system, could reduce the depth of the quantum circuit by at least an order of magnitude when compared with simulations involving a full Hamiltonian.
References
More filters
University of Jyväskylä1, California Polytechnic State University2, University of California, Los Angeles3, Los Alamos National Laboratory4, National Research University – Higher School of Economics5, University of California, Berkeley6, University of Birmingham7, Australian Nuclear Science and Technology Organisation8, University of Washington9, University of Massachusetts Amherst10, University of West Bohemia11, University of Texas at Austin12, Brigham Young University13, Universidade Federal de Minas Gerais14, Google15
TL;DR: SciPy as discussed by the authors is an open-source scientific computing library for the Python programming language, which has become a de facto standard for leveraging scientific algorithms in Python, with over 600 unique code contributors, thousands of dependent packages, over 100,000 dependent repositories and millions of downloads per year.
Abstract: SciPy is an open-source scientific computing library for the Python programming language. Since its initial release in 2001, SciPy has become a de facto standard for leveraging scientific algorithms in Python, with over 600 unique code contributors, thousands of dependent packages, over 100,000 dependent repositories and millions of downloads per year. In this work, we provide an overview of the capabilities and development practices of SciPy 1.0 and highlight some recent technical developments.
6,244 citations
TL;DR: The dynamical mean field theory of strongly correlated electron systems is based on a mapping of lattice models onto quantum impurity models subject to a self-consistency condition.
Abstract: We review the dynamical mean-field theory of strongly correlated electron systems which is based on a mapping of lattice models onto quantum impurity models subject to a self-consistency condition. This mapping is exact for models of correlated electrons in the limit of large lattice coordination (or infinite spatial dimensions). It extends the standard mean-field construction from classical statistical mechanics to quantum problems. We discuss the physical ideas underlying this theory and its mathematical derivation. Various analytic and numerical techniques that have been developed recently in order to analyze and solve the dynamical mean-field equations are reviewed and compared to each other. The method can be used for the determination of phase diagrams (by comparing the stability of various types of long-range order), and the calculation of thermodynamic properties, one-particle Green's functions, and response functions. We review in detail the recent progress in understanding the Hubbard model and the Mott metal-insulator transition within this approach, including some comparison to experiments on three-dimensional transition-metal oxides. We present an overview of the rapidly developing field of applications of this method to other systems. The present limitations of the approach, and possible extensions of the formalism are finally discussed. Computer programs for the numerical implementation of this method are also provided with this article.
5,230 citations
TL;DR: In this paper, a set of self-consistent equations for the one-electron Green's function have been derived, which correspond to an expansion in a screened potential rather than the bare Coulomb potential.
Abstract: A set of successively more accurate self-consistent equations for the one-electron Green's function have been derived. They correspond to an expansion in a screened potential rather than the bare Coulomb potential. The first equation is adequate for many purposes. Each equation follows from the demand that a corresponding expression for the total energy be stationary with respect to variations in the Green's function. The main information to be obtained, besides the total energy, is one-particle-like excitation spectra, i.e., spectra characterized by the quantum numbers of a single particle. This includes the low-excitation spectra in metals as well as configurations in atoms, molecules, and solids with one electron outside or one electron missing from a closed-shell structure. In the latter cases we obtain an approximate description by a modified Hartree-Fock equation involving a "Coulomb hole" and a static screened potential in the exchange term. As an example, spectra of some atoms are discussed. To investigate the convergence of successive approximations for the Green's function, extensive calculations have been made for the electron gas at a range of metallic densities. The results are expressed in terms of quasiparticle energies E(k) and quasiparticle interactions f(k, k′). The very first approximation gives a good value for the magnitude of E(k). To estimate the derivative of E(k) we need both the first- and the second-order terms. The derivative, and thus the specific heat, is found to differ from the free-particle value by only a few percent. Our correction to the specific heat keeps the same sign down to the lowest alkali-metal densities, and is smaller than those obtained recently by Silverstein and by Rice. Our results for the paramagnetic susceptibility are unreliable in the alkali-metal-density region owing to poor convergence of the expansion for f. Besides the proof of a modified Luttinger-Ward-Klein variational principle and a related self-consistency idea, there is not much new in principle in this paper. The emphasis is on the development of a numerically manageable approximation scheme. (Less)
4,030 citations
06 Aug 2018
TL;DR: Noisy Intermediate-Scale Quantum (NISQ) technology will be available in the near future, and the 100-qubit quantum computer will not change the world right away - but it should be regarded as a significant step toward the more powerful quantum technologies of the future.
Abstract: Noisy Intermediate-Scale Quantum (NISQ) technology will be available in the
near future. Quantum computers with 50-100 qubits may be able to perform tasks
which surpass the capabilities of today's classical digital computers, but
noise in quantum gates will limit the size of quantum circuits that can be
executed reliably. NISQ devices will be useful tools for exploring many-body
quantum physics, and may have other useful applications, but the 100-qubit
quantum computer will not change the world right away --- we should regard it
as a significant step toward the more powerful quantum technologies of the
future. Quantum technologists should continue to strive for more accurate
quantum gates and, eventually, fully fault-tolerant quantum computing.
2,598 citations
TL;DR: In this paper, the authors present a survey of the use of Wannier functions in the context of electronic-structure theory, including their applications in analyzing the nature of chemical bonding, or as a local probe of phenomena related to electric polarization and orbital magnetization.
Abstract: The electronic ground state of a periodic system is usually described in terms of extended Bloch orbitals, but an alternative representation in terms of localized "Wannier functions" was introduced by Gregory Wannier in 1937. The connection between the Bloch and Wannier representations is realized by families of transformations in a continuous space of unitary matrices, carrying a large degree of arbitrariness. Since 1997, methods have been developed that allow one to iteratively transform the extended Bloch orbitals of a first-principles calculation into a unique set of maximally localized Wannier functions, accomplishing the solid-state equivalent of constructing localized molecular orbitals, or "Boys orbitals" as previously known from the chemistry literature. These developments are reviewed here, and a survey of the applications of these methods is presented. This latter includes a description of their use in analyzing the nature of chemical bonding, or as a local probe of phenomena related to electric polarization and orbital magnetization. Wannier interpolation schemes are also reviewed, by which quantities computed on a coarse reciprocal-space mesh can be used to interpolate onto much finer meshes at low cost, and applications in which Wannier functions are used as efficient basis functions are discussed. Finally the construction and use of Wannier functions outside the context of electronic-structure theory is presented, for cases that include phonon excitations, photonic crystals, and cold-atom optical lattices.
2,217 citations