QuantumATK: An integrated platform of electronic and atomic-scale modelling tools

QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by professional software engineers in collaboration with academic researchers. While different aspects and individual modules of the platform have been previously presented, the purpose of this paper is to give a general overview of the platform. The QuantumATK simulation engines enable electronic-structure calculations using density functional theory or tight-binding model Hamiltonians, and also offers bonded or reactive empirical force fields in many different parametrizations. Density functional theory is implemented using either a plane-wave basis or expansion of electronic states in a linear combination of atomic orbitals. The platform includes a long list of advanced modules, including Green's-function methods for electron transport simulations and surface calculations, first-principles electron-phonon and electron-photon couplings, simulation of atomic-scale heat transport, ion dynamics, spintronics, optical properties of materials, static polarization, and more. Seamless integration of the different simulation engines into a common platform allows for easy combination of different simulation methods into complex workflows. Besides giving a general overview and presenting a number of implementation details not previously published, we also present four different application examples. These are calculations of the phonon-limited mobility of Cu, Ag and Au, electron transport in a gated 2D device, multi-model simulation of lithium ion drift through a battery cathode in an external electric field, and electronic-structure calculations of the composition-dependent band gap of SiGe alloys.Comment: Submitted to Journal of Physics: Condensed Matte

Analysis and design of power delivery networks exploiting simulation tools and numerical optimization techniques

A higher performance of computing systems is being demanded year after year, driving the digital industry to fiercely compete for offering the fastest computer system at the lowest cost. In addition, as computing system performance is growing, power delivery networks (PDN) and power integrity (PI) designs are getting increasingly more relevance due to the faster speeds and more parallelism required to obtain the required performance growth. The largest data throughput at the lowest power consumption is a common goal for most of the commercial computing systems. As a consequence of this performance growth and power delivery tradeoffs, the complexity involved in analyzing and designing PDN in digital systems is being increased. This complexity drives longer design cycle times when using traditional design tools. For this reason, the need of using more efficient design methods is getting more relevance in order to keep designing and launching products in a faster manner to the market. This trend pushes PDN designers to look for methodologies to simplify analysis and reduce design cycle times. The main objective for this Master’s thesis is to propose alternative methods by exploiting reliable simulation approaches and efficient numerical optimization techniques to analyze and design PDN to ensure power integrity. This thesis explores the use of circuital models and electromagnetic (EM) field solvers in combination with numerical optimization methods, including parameter extraction (PE) formulations. It also establishes a sound basis for using space mapping (SM) methodologies in future developments, in a way that we exploit the advantages of the most accurate and powerful models, such as 3D full-wave EM simulators, but conserving the simplicity and low computational resourcing of the analytical, circuital, and empirical models

Index to 1984 NASA Tech Briefs, volume 9, numbers 1-4

Short announcements of new technology derived from the R&D activities of NASA are presented. These briefs emphasize information considered likely to be transferrable across industrial, regional, or disciplinary lines and are issued to encourage commercial application. This index for 1984 Tech B Briefs contains abstracts and four indexes: subject, personal author, originating center, and Tech Brief Number. The following areas are covered: electronic components and circuits, electronic systems, physical sciences, materials, life sciences, mechanics, machinery, fabrication technology, and mathematics and information sciences

Testability enhancement of a basic set of CMOS cells

Testing should be evaluated as the ability of the test patterns to cover realistic faults, and high quality IC products demand high quality testing. We use a test strategy based on physical design for testability (to discover both open and short faults, which are difficult or even impossible to detect). Consequentially, layout level design for testability (LLDFT) rules have been developed, which prevent the faults, or at least reduce the chance of their appearing. The main purpose of this work is to apply a practical set of LLDFT rules to the library cells designed by the Centre Nacional de Microelectrònica (CNM) and obtain a highly testable cell library. The main results of the application of the LLDFT rules (area overheads and performance degradation) are summarized and the results are significant since IC design is highly repetitive; a small effort to improve cell layout can bring about great improvement in design

Automated Netlist Generation for 3D Electrothermal and Electromagnetic Field Problems

We present a method for the automatic generation of netlists describing general three-dimensional electrothermal and electromagnetic field problems. Using a pair of structured orthogonal grids as spatial discretisation, a one-to-one correspondence between grid objects and circuit elements is obtained by employing the finite integration technique. The resulting circuit can then be solved with any standard available circuit simulator, alleviating the need for the implementation of a custom time integrator. Additionally, the approach straightforwardly allows for field-circuit coupling simulations by appropriately stamping the circuit description of lumped devices. As the computational domain in wave propagation problems must be finite, stamps representing absorbing boundary conditions are developed as well. Representative numerical examples are used to validate the approach. The results obtained by circuit simulation on the generated netlists are compared with appropriate reference solutions.Comment: This is a pre-print of an article published in the Journal of Computational Electronics. The final authenticated version is available online at: https://dx.doi.org/10.1007/s10825-019-01368-6. All numerical results can be reproduced by the Matlab code openly available at https://github.com/tc88/ANTHE

Signal and power integrity co-simulation using the multi-layer finite difference method

Mixed signal system-on-package (SoP) technology is a key enabler for increasing functional integration, especially in mobile and wireless systems. Due to the presence of multiple dissimilar modules, each having unique power supply requirements, the design of the power distribution network (PDN) becomes critical. Typically, this PDN is designed as alternating layers of power and ground planes with signal interconnects routed in between or on top of the planes. The goal for the simulation of multi-layer power/ground planes, is the following: Given a stack-up and other geometrical information, it is required to find the network parameters (S/Y/Z) between port locations. Commercial packages have extremely complicated stack-ups, and the trend to increasing integration at the package level only points to increasing complexity. It is computationally intractable to solve these problems using these existing methods. The approach proposed in this thesis for obtaining the response of the PDN is the multi-layer finite difference method (M-FDM). A surface mesh / finite difference based approach is developed, which leads to a system matrix that is sparse and banded, and can be solved efficiently. The contributions of this research are the following: 1. The development of a PDN modeler for multi-layer packages and boards called the the multi-layer finite difference method. 2. The enhancement of M-FDM using multi-port connection networks to include the effect of fringe fields and gap coupling. 3. An adaptive triangular mesh based scheme called the multi-layer finite element method (MFEM) to address the limitations of M-FDM 4. The use of modal decomposition for the co-simulation of signal nets with the PDN. 5. The use of a robust GA-based optimizer for the selection and placement of decoupling capacitors in multi-layer geometries. 6. Implementation of these methods in a tool called MSDT 1.Ph.D.Committee Chair: Madhavan Swaminathan; Committee Member: Andrew F. Peterson; Committee Member: David C. Keezer; Committee Member: Saibal Mukhopadyay; Committee Member: Suresh Sitarama