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Klimeck, Gerhard

Publications and source records attributed to Klimeck, Gerhard.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Grain-Boundary Resistance in Copper Interconnects: From an Atomistic Model to a Neural Network

Orientation effects on the specific resistance of copper grain boundaries are studied systematically with two different atomistic tight-binding methods. A methodology is developed to model the specific resistance of grain boundaries in the ballistic limit using the embedded atom model, tight- binding methods, and nonequilibrium Green’s functions. The methodology is validated against first-principles calculations for thin films with a single coincident grain boundary, with 6.4% deviation in the specific resistance. A statistical ensemble of 600 large, random structures with grains is studied. For structures with three grains, it is found that the distribution of specific resistances is close to normal. Finally, a compact model for grain-boundary-specific resistance is constructed based on a neural network.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Silicon quantum processor with robust long-distance qubit couplings

Practical quantum computers require a large network of highly coherent qubits, interconnected in a design robust against errors. Donor spins in silicon provide state-of-the-art coherence and quantum gate fidelities, in a platform adapted from industrial semiconductor processing. Here we present a scalable design for a silicon quantum processor that does not require precise donor placement and leaves ample space for the routing of interconnects and readout devices. We introduce the flip-flop qubit, a combination of the electron-nuclear spin states of a phosphorus donor that can be controlled by microwave electric fields. Two-qubit gates exploit a second-order electric dipole-dipole interaction, allowing selective coupling beyond the nearest-neighbor, at separations of hundreds of nanometers, while microwave resonators can extend the entanglement to macroscopic distances. We predict gate fidelities within fault-tolerance thresholds using realistic noise models. This design provides a realizable blueprint for scalable spin-based quantum computers in silicon.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Transport of spin qubits with donor chains under realistic experimental conditions

The ability to transport quantum information across some distance can facilitate the design and operation of a quantum processor. One-dimensional spin chains provide a compact platform to realize scalable spin transport for a solid-state quantum computer. Here, we model odd-sized donor chains in silicon under a range of experimental nonidealities, including variability of donor position within the chain. We show that the tolerance against donor placement inaccuracies is greatly improved by operating the spin chain in a mode where the electrons are confined at the Si-SiO 2 interface. We then estimate the required time scales and exchange couplings, and the level of noise that can be tolerated to achieve high-fidelity transport. As a result, we also propose a protocol to calibrate and initialize the chain, thereby providing a complete guideline for realizing a functional donor chain and utilizing it for spin transport.

36 MATERIALS SCIENCE↗
DOE OSTI2015

A predictive analytic model for high-performance tunneling field-effect transistors approaching non-equilibrium Green's function simulations

A new compact modeling approach is presented which describes the full current-voltage (I-V) characteristic of high-performance (aggressively scaled-down) tunneling field-effect-transistors (TFETs) based on homojunction direct-bandgap semiconductors. The model is based on an analytic description of two key features, which capture the main physical phenomena related to TFETs: (1) the potential profile from source to channel and (2) the elliptic curvature of the complex bands in the bandgap region. It is proposed to use 1D Poisson's equations in the source and the channel to describe the potential profile in homojunction TFETs. This allows to quantify the impact of source/drain doping on device performance, an aspect usually ignored in TFET modeling but highly relevant in ultra-scaled devices. The compact model is validated by comparison with state-of-the-art quantum transport simulations using a 3D full band atomistic approach based on non-equilibrium Green's functions. It is shown that the model reproduces with good accuracy the data obtained from the simulations in all regions of operation: the on/off states and the n/p branches of conduction. This approach allows calculation of energy-dependent band-to-band tunneling currents in TFETs, a feature that allows gaining deep insights into the underlying device physics. The simplicity and accuracy of the approach provide a powerful tool to explore in a quantitatively manner how a wide variety of parameters (material-, size-, and/or geometry-dependent) impact the TFET performance under any bias conditions. The proposed model presents thus a practical complement to computationally expensive simulations such as the 3D NEGF approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

In-surface confinement of topological insulator nanowire surface states

The bandstructures of [110] and [001] Bi{sub 2}Te{sub 3} nanowires are solved with the atomistic 20 band tight binding functionality of NEMO5. The theoretical results reveal: The popular assumption that all topological insulator (TI) wire surfaces are equivalent is inappropriate. The Fermi velocity of chemically distinct wire surfaces differs significantly which creates an effective in-surface confinement potential. As a result, topological insulator surface states prefer specific surfaces. Therefore, experiments have to be designed carefully not to probe surfaces unfavorable to the surface states (low density of states) and thereby be insensitive to the TI-effects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Optimal Ge/SiGe nanofin geometries for hole mobility enhancement: Technology limit from atomic simulations

We use first principles simulations to engineer Ge nanofins for maximum hole mobility by controlling strain tri-axially through nano-patterning. Large-scale molecular dynamics predict fully relaxed, atomic structures for experimentally achievable nanofins, and orthogonal tight binding is used to obtain the corresponding electronic structure. Hole transport properties are then obtained via a linearized Boltzmann formalism. This approach explicitly accounts for free surfaces and associated strain relaxation as well as strain gradients which are critical for quantitative predictions in nanoscale structures. We show that the transverse strain relaxation resulting from the reduction in the aspect ratio of the fins leads to a significant enhancement in phonon limited hole mobility (7× over unstrained, bulk Ge, and 3.5× over biaxially strained Ge). Maximum enhancement is achieved by reducing the width to be approximately 1.5 times the height and further reduction in width does not result in additional gains. These results indicate significant room for improvement over current-generation Ge nanofins, provide geometrical guidelines to design optimized geometries and insight into the physics behind the significant mobility enhancement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2008

Software for Verifying Image-Correlation Tie Points

A computer program enables assessment of the quality of tie points in the image-correlation processes of the software described in the immediately preceding article. Tie points are computed in mappings between corresponding pixels in the left and right images of a stereoscopic pair. The mappings are sometimes not perfect because image data can be noisy and parallax can cause some points to appear in one image but not the other. The present computer program relies on the availability of a left- right correlation map in addition to the usual right left correlation map. The additional map must be generated, which doubles the processing time. Such increased time can now be afforded in the data-processing pipeline, since the time for map generation is now reduced from about 60 to 3 minutes by the parallelization discussed in the previous article. Parallel cluster processing time, therefore, enabled this better science result. The first mapping is typically from a point (denoted by coordinates x,y) in the left image to a point (x',y') in the right image. The second mapping is from (x',y') in the right image to some point (x",y") in the left image. If (x,y) and(x",y") are identical, then the mapping is considered perfect. The perfect-match criterion can be relaxed by introducing an error window that admits of round-off error and a small amount of noise. The mapping procedure can be repeated until all points in each image not connected to points in the other image are eliminated, so that what remains are verified correlation data.

Klimeck, Gerhard↗
NASA NTRS2008

Parallel-Processing Software for Creating Mosaic Images

A computer program implements parallel processing for nearly real-time creation of panoramic mosaics of images of terrain acquired by video cameras on an exploratory robotic vehicle (e.g., a Mars rover). Because the original images are typically acquired at various camera positions and orientations, it is necessary to warp the images into the reference frame of the mosaic before stitching them together to create the mosaic. [Also see "Parallel-Processing Software for Correlating Stereo Images," Software Supplement to NASA Tech Briefs, Vol. 31, No. 9 (September 2007) page 26.] The warping algorithm in this computer program reflects the considerations that (1) for every pixel in the desired final mosaic, a good corresponding point must be found in one or more of the original images and (2) for this purpose, one needs a good mathematical model of the cameras and a good correlation of individual pixels with respect to their positions in three dimensions. The desired mosaic is divided into slices, each of which is assigned to one of a number of central processing units (CPUs) operating simultaneously. The results from the CPUs are gathered and placed into the final mosaic. The time taken to create the mosaic depends upon the number of CPUs, the speed of each CPU, and whether a local or a remote data-staging mechanism is used.

Klimeck, Gerhard↗
NASA NTRS2007

Parallel-Processing Software for Correlating Stereo Images

A computer program implements parallel- processing algorithms for cor relating images of terrain acquired by stereoscopic pairs of digital stereo cameras on an exploratory robotic vehicle (e.g., a Mars rove r). Such correlations are used to create three-dimensional computatio nal models of the terrain for navigation. In this program, the scene viewed by the cameras is segmented into subimages. Each subimage is assigned to one of a number of central processing units (CPUs) opera ting simultaneously.

Klimeck, Gerhard↗
NASA NTRS2006

Boundary Condition for Modeling Semiconductor Nanostructures

A recently proposed boundary condition for atomistic computational modeling of semiconductor nanostructures (particularly, quantum dots) is an improved alternative to two prior such boundary conditions. As explained, this boundary condition helps to reduce the amount of computation while maintaining accuracy.

Lee, Seungwon↗
NASA NTRS2005

Effect of electron-nuclear spin interactions for electron-spin qubits localized in InGaAs self-assembled quantum dots

The effect of electron-nuclear spin interactions on qubit operations is investigated for a qubit represented by the spin of an electron localized in an InGaAs self-assembled quantum dot. The localized electron wave function is evaluated within the atomistic tight-binding model. The electron Zeeman splitting induced by the electron-nuclear spin interaction is estimated in the presence of an inhomogeneous environment characterized by a random nuclear spin configuration, by the dot-size distribution, alloy disorder, and interface disorder. Due to these inhomogeneities, the electron Zeeman splitting varies from one qubit to another by the order of 10(-6), 10(-6), 10(-7), and 10(-9) eV, respectively. Such fluctuations cause errors in exchange operations due to the inequality of the Zeeman splitting between two qubits. However, the error can be made lower than the quantum error threshold if an exchange energy larger than 10(-4) eV is used for the operation. This result shows that the electron-nuclear spin interaction does not hinder quantum-dot based quantum computer architectures from being scalable even in the presence of inhomogeneous environments.

Whaley, K. Birgitta↗