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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Incorporating ADAPT-VQE with a Sparse Wavefunction Circuit Simulator to Find Compact Quantum Circuits for Chemical Applications

We implemented the ADAPT-VQE algorithm into our recent classical sparse wavefunction circuit simulator to demonstrate that classical resources can (1) efficiently find a physically motivated compact wavefunction ansatz for further refinement on near-term quantum hardware and (2) benchmark expected results of VQE-based algorithms once the quantum hardware is available to study large-scale applications. In particular, we study the role of the ADAPT-VQE operator pool, molecular basis set selection, and variations such as TETRIS-ADAPT-VQE on the performance of our classical circuit simulator. This work demonstrates the promise of using classical resources to generate highly accurate wavefunctions that can be prepared on quantum hardware to initiate other quantum algorithms such as phase estimation. Our approach harnesses the power of high-performance computing resources with the more limited available quantum computers to map a path toward quantum advantage for electronic structure calculations in chemistry and materials science.

Quantum Computing↗
NASA NTRS1990

Efficient numerical simulation of electron states in quantum wires

A new algorithm is presented for the numerical simulation of electrons in a quantum wire as described by a two-dimensional eigenvalue problem for Schroedinger's equation coupled with Poisson's equation. Initially, the algorithm employs an underrelaxed fixed point iteration to generate an approximation which is reasonably close to the solution. Subsequently, this approximate solution is employed as an initial guess for a Jacobian-free implementation of an approximate Newton method. In this manner the nonlinearity in the model is dealt with effectively. The effectiveness of this approach is demonstrated in a set of numerical experiments which study the electron states on the cross section of a quantum wire structure based on III-V semiconductors at 4.2 and 77 K.

Kerkhoven, Thomas↗
NASA NTRS2000

Quantum Corrections to the 'Atomistic' MOSFET Simulations

We have introduced in a simple and efficient manner quantum mechanical corrections in our 3D 'atomistic' MOSFET simulator using the density gradient formalism. We have studied in comparison with classical simulations the effect of the quantum mechanical corrections on the simulation of random dopant induced threshold voltage fluctuations, the effect of the single charge trapping on interface states and the effect of the oxide thickness fluctuations in decanano MOSFETs with ultrathin gate oxides. The introduction of quantum corrections enhances the threshold voltage fluctuations but does not affect significantly the amplitude of the random telegraph noise associated with single carrier trapping. The importance of the quantum corrections for proper simulation of oxide thickness fluctuation effects has also been demonstrated.

Asenov, Asen↗
NASA NTRS2021

Quantum Computing to Accelerate High Fidelity Computational Materials Modeling

In this CIF we worked to develop quantum algorithms for material science simulations based on new ideas recently proposed on plane wave basis sets. Many body simulations are not generally performed in plane wave basis sets on classical hardware, but with newly proposed quantum algorithms, it is possible this will be a highly efficient basis set to run quantum simulations on quantum hardware. Using state of the art classical simulations we ran small test simulations to estimate the resources that will be needed to run such plane wave algorithms on quantum hardware. We demonstrate our approach for a series of atoms and molecular systems.

Norman Tubman↗
NASA NTRS1998

Simulation of Ultra-Small MOSFETs Using a 2-D Quantum-Corrected Drift-Diffusion Model

We describe an electronic transport model and an implementation approach that respond to the challenges of device modeling for gigascale integration. We use the density-gradient (DG) transport model, which adds tunneling and quantum smoothing of carrier density profiles to the drift-diffusion model. We present the current implementation of the DG model in PROPHET, a partial differential equation solver developed by Lucent Technologies. This implementation approach permits rapid development and enhancement of models, as well as run-time modifications and model switching. We show that even in typical bulk transport devices such as P-N diodes and BJTs, DG quantum effects can significantly modify the I-V characteristics. Quantum effects are shown to be even more significant in small, surface transport devices, such as sub-0.1 micron MOSFETs. In thin-oxide MOS capacitors, we find that quantum effects may reduce gate capacitance by 25% or more. The inclusion of quantum effects in simulations dramatically improves the match between C-V simulations and measurements. Significant quantum corrections also occur in the I-V characteristics of short-channel MOSFETs due to the gate capacitance correction.

Biegel, Bryan A.↗
NASA NTRS1997

Comparison of Chain Conformation of Poly(vinyl alcohol) in Solutions and Melts from Quantum Chemistry Based Molecular Dynamics Simulations

Confirmations of 2,4-dihydroxypentane (DHP), a model molecule for poly(vinyl alcohol), have been studied by quantum chemistry (QC) calculations and molecular dynamics (MD) simulations. QC calculations at the 6-311G MP2 level show the meso tt conformer to be lowest in energy followed by the racemic tg, due to intramolecular hydrogen bond between the hydroxy groups. The Dreiding force field has been modified to reproduce the QC conformer energies for DHP. MD simulations using this force field have been carried out for DHP molecules in the gas phase, melt, and CHCl3 and water solutions. Extensive intramolecular hydrogen bonding is observed for the gas phase and CHCl3 solution, but not for the melt or aqueous solution, Such a condensed phase effect due to intermolecular interactions results in a drastic change in chain conformations, in agreement with experiments.

Jaffe, Richard↗
NASA NTRS1995

Determination of Quantum Chemistry Based Force Fields for Molecular Dynamics Simulations of Aromatic Polymers

Ab initio quantum chemistry calculations for model molecules can be used to parameterize force fields for molecular dynamics simulations of polymers. Emphasis in our research group is on using quantum chemistry-based force fields for molecular dynamics simulations of organic polymers in the melt and glassy states, but the methodology is applicable to simulations of small molecules, multicomponent systems and solutions. Special attention is paid to deriving reliable descriptions of the non-bonded and electrostatic interactions. Several procedures have been developed for deriving and calibrating these parameters. Our force fields for aromatic polyimide simulations will be described. In this application, the intermolecular interactions are the critical factor in determining many properties of the polymer (including its color).

Jaffe, Richard↗
NASA NTRS1998

Predictive Models for Semiconductor Device Design and Processing

The device feature size continues to be on a downward trend with a simultaneous upward trend in wafer size to 300 mm. Predictive models are needed more than ever before for this reason. At NASA Ames, a Device and Process Modeling effort has been initiated recently with a view to address these issues. Our activities cover sub-micron device physics, process and equipment modeling, computational chemistry and material science. This talk would outline these efforts and emphasize the interaction among various components. The device physics component is largely based on integrating quantum effects into device simulators. We have two parallel efforts, one based on a quantum mechanics approach and the second, a semiclassical hydrodynamics approach with quantum correction terms. Under the first approach, three different quantum simulators are being developed and compared: a nonequlibrium Green's function (NEGF) approach, Wigner function approach, and a density matrix approach. In this talk, results using various codes will be presented. Our process modeling work focuses primarily on epitaxy and etching using first-principles models coupling reactor level and wafer level features. For the latter, we are using a novel approach based on Level Set theory. Sample results from this effort will also be presented.

Meyyappan, Meyya↗
NASA NTRS1999

Quantum Decision-Maker

A quantum device simulating human decision making process is introduced. It consists of quantum recurrent nets generating stochastic processes which represent the motor dynamics, and a classical neural nets describing evolution of probabilities of these processes which represent the mental dynamics.

quantum↗
NASA NTRSDate not supplied

Self-consistent Quantum Iteratively Sparsified Hamiltonian Algorithm (SQuISH)

Due to coherence time limitations, reducing the resources required to run quantum algorithms and simulate physical systems on a quantum computer is crucial. With regards to Hamiltonian simulation, a significant effort has focused on building efficient algorithms using various factorizations and truncations, typically derived from the Hamiltonian alone. We introduce a new paradigm for improving Hamiltonian simulation and reducing the cost of ground state problems based on ideas recently developed for classical chemistry simulations. The key idea is that one can find efficient ways to reduce resources needed by quantum algorithms by making use of two key pieces of information: the Hamiltonian operator and an approximate ground state wavefunction. We refer to our algorithm as the self-consistent quantum iteratively sparsified Hamiltonian (SQuISH). By performing our scheme iteratively, one can drive SQuISH to create an accurate wavefunction using a truncated, resource-efficient Hamiltonian. By utilizing this more compact Hamiltonian, our algorithm provides an approach to reduce the gate complexity of ground state calculations on quantum hardware. As proof of principle, we implement SQuISH using configuration interaction for small molecules and coupled cluster for larger systems. Through our combination of approaches, we demonstrate how it performs on a range of systems, the largest of which would require more than 200 qubits to run on quantum hardware.

Diana Chamaki↗
NASA NTRS2001

Quantum Mechanical Study of Nanoscale MOSFET

The steady state characteristics of MOSFETS that are of practical Interest are the drive current, off-current, dope of drain current versus drain voltage, and threshold voltage. In this section, we show that quantum mechanical simulations yield significantly different results from drift-diffusion based methods. These differences arise because of the following quantum mechanical features: (I) polysilicon gate depletion in a manner opposite to the classical case (II) dependence of the resonant levels in the channel on the gate voltage, (III) tunneling of charge across the gate oxide and from source to drain, (IV) quasi-ballistic flow of electrons. Conclusions dI/dV versus V does not increase in a manner commensurate with the increase in number of subbands. - The increase in dI/dV with bias is much smaller then the increase in the number of subbands - a consequence of bragg reflection. Our calculations show an increase in transmission with length of contact, as seen in experiments. It is desirable for molecular electronics applications to have a small contact area, yet large coupling. In this case, the circumferential dependence of the nanotube wave function dictates: - Transmission in armchair tubes saturates around unity - Transmission in zigzag tubes saturates at two.

Svizhenko, Alexei↗
NASA NTRS2002

Enabling Computational Nanotechnology through JavaGenes in a Cycle Scavenging Environment

A genetic algorithm procedure is developed and implemented for fitting parameters for many-body inter-atomic force field functions for simulating nanotechnology atomistic applications using portable Java on cycle-scavenged heterogeneous workstations. Given a physics based analytic functional form for the force field, correlated parameters in a multi-dimensional environment are typically chosen to fit properties given either by experiments and/or by higher accuracy quantum mechanical simulations. The implementation automates this tedious procedure using an evolutionary computing algorithm operating on hundreds of cycle-scavenged computers. As a proof of concept, we demonstrate the procedure for evaluating the Stillinger-Weber (S-W) potential by (a) reproducing the published parameters for Si using S-W energies in the fitness function, and (b) evolving a "new" set of parameters using semi-empirical tightbinding energies in the fitness function. The "new" parameters are significantly better suited for Si cluster energies and forces as compared to even the published S-W potential.

Globus, Al↗
NASA NTRS2000

Increase in the Random Dopant Induced Threshold Fluctuations and Lowering in Sub 100 nm MOSFETs Due to Quantum Effects: A 3-D Density-Gradient Simulation Study

In this paper we present a detailed simulation study of the influence of quantum mechanical effects in the inversion layer on random dopant induced threshold voltage fluctuations and lowering in sub 100 nm MOSFETs. The simulations have been performed using a 3-D implementation of the density gradient (DG) formalism incorporated in our established 3-D atomistic simulation approach. This results in a self-consistent 3-D quantum mechanical picture, which implies not only the vertical inversion layer quantisation but also the lateral confinement effects related to current filamentation in the 'valleys' of the random potential fluctuations. We have shown that the net result of including quantum mechanical effects, while considering statistical dopant fluctuations, is an increase in both threshold voltage fluctuations and lowering. At the same time, the random dopant induced threshold voltage lowering partially compensates for the quantum mechanical threshold voltage shift in aggressively scaled MOSFETs with ultrathin gate oxides.

Asenov, Asen↗
NASA NTRS1994

Quantum state transfer in double-quantum-well devices

A Monte Carlo simulation of double-quantum-well (DQW) devices is presented in view of analyzing the quantum state transfer (QST) effect. Different structures, based on the AlGaAs/GaAs system, were simulated at 77 and 300 K and optimized in terms of electron transfer and device speed. The analysis revealed the dominant role of the impurity scattering for the QST. Different approaches were used for the optimization of QST devices and basic physical limitations were found in the electron transfer between the QWs. The maximum transfer of electrons from a high to a low mobility well was at best 20%. Negative differential resistance is hampered by the almost linear rather than threshold dependent relation of electron transfer on electric field. By optimizing the doping profile the operation frequency limit could be extended to 260 GHz.

Jakumeit, Jurgen↗