We present an efficient parallel algorithm and its implementation for computing the diagonal of $H^-1$ where $H$ is a 2D Kohn-Sham Hamiltonian discretized on a rectangular domain using a standard second order finite difference scheme. This type of calculation can be used to obtain an accurate approximation to the diagonal of a Fermi-Dirac function of $H$ through a recently developed pole-expansion technique \cite{LinLuYingE2009}. The diagonal elements are needed in electronic structure calculations for quantum mechanical systems \citeHohenbergKohn1964, KohnSham 1965,DreizlerGross1990. We show how elimination tree is used to organize the parallel computation and how synchronization overhead is reduced by passing data level by level along this tree using the technique of local buffers and relative indices. We analyze the performance of our implementation by examining its load balance and communication overhead. We show that our implementation exhibits an excellent weak scaling on a large-scale high performance distributed parallel machine. When compared with standard approach for evaluating the diagonal a Fermi-Dirac function of a Kohn-Sham Hamiltonian associated a 2D electron quantum dot, the new pole-expansion technique that uses our algorithm to compute the diagonal of $(H-z_i I)^-1$ for a small number of poles $z_i$ is much faster, especially when the quantum dot contains many electrons.

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## Scholarly Works (30 results)

We describe an efficient implementation of an algorithm for computing selected elements of a general sparse symmetric matrix A that can be decomposed as A = LDL^T, where L is lower triangular and D is diagonal. Our implementation, which is called SelInv, is built on top of an efficient supernodal left-looking LDL^T factorization of A. We discuss how computational efficiency can be gained by making use of a relative index array to handle indirect addressing. We report the performance of SelInv on a collection of sparse matrices of various sizes and nonzero structures. We also demonstrate how SelInv can be used in electronic structure calculations.

This dissertation concerns the quantum many-body problem, which is the problem of predicting the properties of systems of several quantum particles from the first principles of quantum mechanics. Included under this umbrella are various problems of fundamental importance in quantum chemistry, condensed matter physics, and materials science. Of particular interest is the electronic structure problem, the problem of determining the state of the electrons in a system with fixed atomic nuclei. Since direct numerical solution of the many-body Schrödinger equation is intractable even for systems of moderate size, a diverse array of approximate methods has been developed. The broad goals of this dissertation are to improve the mathematical understanding of certain widely-used approximations, as well as to propose new methods. Roughly speaking, we consider three (overlapping) categories of methods: Green's function methods, embedding methods, and variational methods.

One can understand Green's function methods in terms of many-body perturbation theory, which computes series expansions of physical quantities about a non-interacting reference system. These expansions can be expressed graphically in terms of Feynman diagrams, which can in turn be reorganized, in some cases, into an expansion in terms of so-called bold diagrams. Green's function methods can be specified by choosing a subset of bold diagrams to approximate the sum. At the same time, such methods can be understood in terms of an object known as the Luttinger-Ward (LW) functional, which admits a representation in terms of the bold diagrams. Many aspects of these constructions are purely formal, and indeed the existence of the fermionic LW functional as a single-valued functional has recently been called into question. To contribute to the understanding of these issues, we provide rigorous proofs of the combinatorial construction and analytic interpretation of the bold diagrams in the simplified setting of a classical field theory. In this setting we also provide a rigorous non-perturbative construction of the LW functional via convex duality and prove several key properties, including continuity up to the boundary of its domain and asymptotics in the limit of large interaction.

Quantum embedding methods, meanwhile, view a large system as being composed of smaller fragments that are treated with high accuracy and embedded in the larger system in a mutually consistent way. Inspired by a connection between the boundary analysis of the LW functional and embedding, we perform similar analysis for the 1-RDM theory for fermionic systems, which is also developed via convex duality, illustrating a relation to fermionic embedding methods such as the density matrix embedding theory (DMET).

Another embedding method of note is the dynamical mean-field theory (DMFT), which is at the same time a Green's function method that can be understood in terms of the LW functional. DMFT relies on the solution of impurity problems, which specify the embedding of an interacting system into a non-interacting bath. Underlying DMFT is a result about the sparsity pattern of the self-energy matrix for impurity problems, which to our knowledge has not been proved in the literature. We provide a rigorous proof of this result in various classical and quantum settings. We go on to investigate the fermionic DMFT in depth, identifying the key mathematical structures that appear in the algorithmic loop for solving it and using these to prove the well-posedness of this loop, in a certain sense.

Finally, we introduce a suite of new approaches to the quantum many-body problem that provide variational lower bounds to the ground-state energy. These methods, which combine the themes of convexity and embedding, are based on novel convex relaxations of the variational principles for the ground-state energies of many-body systems. To begin, we recover a second-quantized version of the formalism of strictly correlated electrons (SCE), which yields an exact expression for the exchange-correlation functional in Kohn-Sham density functional theory in the limit of infinite Coulomb repulsion in terms of the solution of a multi-marginal optimal transport problem. We introduce a semidefinite relaxation method for approximately solving this problem and obtaining a lower bound for the ground-state energy. The ideas underlying this relaxation are generalized considerably, outside the context of SCE, to yield much tighter lower bounds, which we validate numerically for both quantum spin systems and fermionic systems. We also describe how these relaxation methods can be interpreted as embedding methods via convex duality.

Inflammatory bowel disease (IBD) is a group of chronic inflammatory conditions in the gut. A major form of IBD is Crohn's disease (CD). Natural Killer cells are members of the innate immune system mainly known for their cytolytic abilities against infected or tumor cells. They are divided into distinct subsets comprised of licensed and unlicensed cells. NK cells are programmed at a genetic level to express discriminating Killer Immunoglobulin Receptors (KIRs) in humans and Ly49 receptors in mice. The engagement of these receptors by their cognate human leukocyte antigen (HLA) ligands induces differentiation of NK cells into a licensed state, which has functional properties distinct from the unlicensed states. It has been identified that the genetic presence of KIR2DL2/3 in the context of its ligand HLA-C1 is a risk factor for CD, yet the cellular mechanism of this genetic contribution and its contribution to immune-mediated colitis is unknown.

We used a co-culture assay to study if peripheral NK cells from CD patients with KIR2DL2/3 and HLA-C1, a genotype permits strong NK cell licensing, have a differential impact on CD4+ T cell proliferation than patients without this genotype. Using co-culture assays, flow cytometry, and a microfluidic platform for cytokine analysis, we assessed the role of KIR-HLA genetics on the immunologic functions of NK cells. To identify if KIR-HLA genetics can be used to predict thiopurine responsiveness, we stratified an independent pediatric inflammatory bowel disease cohort into licensed and unlicensed subsets, and compared the percentages of responders in the two subsets.

NK cells from CD patients with strong licensing genotype are more potent in promoting CD4+ T cell proliferation than those from patients with intermediate or low licensing genotype (p<0.005 and p<0.0005 respectively). The effect of licensed NK cell is independent on direct contact. Multiplexed analysis of bulk media and single cell NK cytokine profiles established that licensed NK cells produced higher levels pro-inflammatory cytokines including interferon-γ, tumor necrosis factor-α, and chemokines, including C-C motif ligand-5 and macrophage inflammatory protein-1β. Licensed NK cell supernatant also dramatically promotes the differentiation of TH17 cells, a signature CD4+ T helper subset in CD. Pediatric patients with licensing (strong and intermediate) genotype have a higher responder rate (64.7%) to thiopurines than those with low licensing genotype (20.0%).

Using similar methods, we demonstrated that murine licensed NK cells augment CD4+ T cell activation not only by increased secretion of proinflammatory mediators such as IL-6 and TNF-α, but also through contact-dependent mechanism, which is different from the solely cytokine-mediated mechanism seen in human licensed NK cells.

In conclusion, NK cell licensing mediated by KIR2DL2/3 and HLA-C1 elicits a novel cytokine program that induces pro-inflammatory CD4+ T cells activation and Th17 cell differentiation, thereby providing a pharmacogenomic tool for predicting responders to thiopurine treatment in inflammatory bowel diseases. Murine and human NK cell licensing share similar features, and its role in immune colitis awaits further investigation.

This dissertation is organized as follows. First, the concept and background of ultra wideband (UWB), orthogonal frequency-division multiplexing (OFDM), and Electrostatic discharge are reviewed. Second, the integration of OFDM-UWB and ESD protection and related unit architectures are discussed. Third, unit structures of the design, such as LNA, power amplifier, and ESD protection devices are also discussed and theoretical models are described for all the structures. A novel ESD design based on nano-phase-switching is developed and the ESD performance has been measured. Integration of ESD protection circuits with RF amplifier has been explored and discussed.