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At least 1,675 records · Page 93
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Electronic structure simulations in the cloud computing environment

The transformative impact of modern computational paradigms and technologies, such as high-performance computing, quantum computing, and cloud computing, has opened up profound new opportunities for scientific simulations. Scalable computational chemistry is one beneficiary of this technological progress. The main focus of this paper is on the performance of various quantum chemical formulations, ranging from low-order methods to high-accuracy approaches, implemented in different computational chemistry packages, such as NWChem, NWChemEx, SPEC, ExaChem, and FLOSIC codes on the Azure Quantum Element (AQE) Microsoft cloud services. We pay particular attention to the intricate workflows for performing composite chemistry simulations, associated data curation, and mechanisms for accuracy assessment, as defined by the enabling cloud Computational Chemistry as a Service (CCaaS). Our focus also extends to Arrows' automated workflow for high throughput simulations. Finally, we provide a perspective on the role of cloud computing in supporting the mission of leadership computational facilities (LCFs).

computational chemistry, electronic structure, Clo↗
NASA NTRS1995

Laboratory instrumentation and techniques for characterizing multi-junction solar cells for space applications

Multi-junction solar cells are attractive for space applications because they can be designed to convert a larger fraction of AMO into electrical power at a lower cost than single-junction cells. The performance of multi-junction cells is much more sensitive to the spectral irradiance of the illuminating source than single-junction cells. The design of high efficiency multi-junction cells for space applications requires matching the optoelectronic properties of the junctions to AMO spectral irradiance. Unlike single-junction cells, it is not possible to carry out quantum efficiency measurements using only a monochromatic probe beam and determining the cell short-circuit current assuming linearity of the quantum efficiency. Additionally, current-voltage characteristics can not be calculated from measurements under non-AMO light sources using spectral-correction methods. There are reports in the literature on characterizing the performance of multi junction cells by measuring and convoluting the quantum efficiency of each junction with the spectral irradiance; the technique is of limited value for the characterization of cell performance under AMO power-generating conditions. We report the results of research to develop instrumentation and techniques for characterizing multi junction solar cells for space . An integrated system is described which consists of a standard lamp, spectral radiometer, dual-source solar simulator, and personal computer based current-voltage and quantum efficiency equipment. The spectral radiometer is calibrated regularly using the tungsten-halogen standard lamp which has a calibration based on NIST scales. The solar simulator produces the light bias beam for current-voltage and cell quantum efficiency measurements. The calibrated spectral radiometer is used to 'fit' the spectral irradiance of the dual-source solar simulator to WRL AMO data. The quantum efficiency apparatus includes a monochromatic probe beam for measuring the absolute cell quantum efficiency at various voltage biases, including the voltage bias corresponding to the maximum-power point under AMO light bias. The details of the procedures to 'fit' the spectral irradiance to AMO will be discussed. An assessment of the role of the accuracy of the 'fit' of the spectral irradiance and probe beam intensity on measured cell characteristics will be presented. quantum efficiencies were measured with both spectral light bias and AMO light bias; the measurements show striking differences. Spectral irradiances were convoluted with cell quantum efficiencies to calculate cell currents as function of voltage. The calculated currents compare with measured currents at the 1% level. Measurements on a variety of multi-junction cells will be presented. The dependence of defects in junctions on cell quantum efficiencies measured under light and voltage bias conditions will be presented. Comments will be made on issues related to standards for calibration, and limitations of the instrumentation and techniques. Expeditious development of multi-junction solar cell technology for space presents challenges for cell characterization in the laboratory.

Woodyard, James R.↗
NASA NTRS1994

Probing the antiferromagnetic long-range order with Glauber spin states

It is well known that the ground state of low-dimensional antiferromagnets deviates from Neel states due to strong quantum fluctuations. Even in the presence of long-range order, those fluctuations produce a substantial reduction of the magnetic moment from its saturation value. Numerical simulations in anisotropic antiferromagnetic chains suggest that quantum fluctuations over Neel order appear in the form of localized reversal of pairs of neighboring spins. In this paper, we propose a coherent state representation for the ground state to describe the above situation. In the one-dimensional case, our wave function corresponds to a two-mode Glauber state, when the Neel state is used as a reference, while the boson fields are associated to coherent flip of spin pairs. The coherence manifests itself through the antiferromagnetic long-range order that survives the action of quantum fluctuations. The present representation is different from the standard zero-point spin wave state, and is asymptotically exact in the limit of strong anisotropy. The fermionic version of the theory, obtained through the Jordan-Wigner transformation, is also investigated.

Cabrera, Guillermo G.↗
DOE OSTI2021

Constructive Quantum Interference in Photochemical Reactions

Interferences emerge when multiple pathways coexist together, leading toward the same result. Here, we report a theoretical study for a reaction scheme that leads to constructive quantum interference in a photoassociation (PA) reaction of a 87 Rb Bose–Einstein condensate where the reactant spin state is prepared in a coherent superposition of multiple bare spin states. This is achieved by changing the reactive scattering channel in the PA reaction. As the origin of coherent control comes from the spin part of the wavefunction, we show that it is sufficient to use radio frequency (RF) coupling to achieve the superposition state. We simulate the RF coupling on a quantum processor (IBMQ Lima), and our results show that interferences can be used as a resource for the coherent control of photochemical reactions. The approach is general and can be employed to study a wide spectrum of chemical reactions in the ultracold regime.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Scalability Analysis of Quantum Models for Stress and Emotion Detection

Stress and emotion detection from high-dimensional physiological signals is a challenging task, particularly when aiming for accurate classification across diverse behavioral states. Quantum machine learning (QML) is promising for modeling such high-dimensional data, but scalability is limited by qubit resources and the exponential cost of classical statevector simulation. This work studies the scalability of quantum support vector machines (QSVMs) for binary stress detection and three-class emotion recognition (Negative/Neutral/Positive) under varying qubit counts and angle-encoding strategies. We also present a comparison study with one-feature-per-qubit (1:1) and two-features-per-qubit (2:1) mappings. Experiments are executed on HPC infrastructure using NVIDIA CUDA-Q to evaluate performance, variance, and class-dependent separability at higher-qubit setups. Results show that larger Hilbert spaces can improve peak accuracy but may increase instability. At the same time, dense 2:1 encoding yields more consistent stress detection performance. For emotion recognition, scaling improves discrimination for classes like Negative and Positive more than Neutral. We find that effective QML scaling is task-dependent and benefits more from encoding design than simply increasing qubit count.

Onim, Md. Saif Hassan [University of Tennessee, Kn↗
DOE OSTI2024

Simulating long-time evolution of driven many-body systems with next generation quantum computers (Final Report)

This project is focused on performing the best science possible on current generation quantum computers. As such, we have focused on developing techniques that involve robust algorithms that are either insensitive to noise, or are extremely low depth. We also have worked on determining topological properties and employing the robustness of topology to noise to allow for robust quantum computation. The ultimate goal is to be able to do new science on quantum computers that cannot be achieved on classical computers. The main effort of the work we have completed is on time-evolution of quantum systems and robust calculation of properties of systems enabled by being able to perform time evolution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

On the Computational Viability of Quantum Optimization for PMU Placement

Using optimal phasor measurement unit placement as a prototypical problem, we assess the computational viability of the current generation D-Wave Systems 2000Q quantum annealer for power systems design problems. We reformulate minimum dominating set for the annealer hardware, solve the reformulation for a standard set of IEEE test systems, and benchmark solution quality and time to solution against the CPLEX optimizer and simulated annealing. For some problem instances the 2000Q outpaces CPLEX. For instances where the 2000Q underperforms with respect to CPLEX and simulated annealing, we suggest hardware improvements for the next generation of quantum annealers.

hardware↗
DOE OSTI2020

Many-body reactive force field development for carbon condensation in C/O systems under extreme conditions

In this paper, we describe the development of a reactive force field for C/O systems under extreme temperatures and pressures, based on the many-body Chebyshev Interaction Model for Efficient Simulation (ChIMES). The resulting model, which targets carbon condensation under thermodynamic conditions of 6500 K and 2.5 g cm –3 , affords a balance between model accuracy, complexity, and training set generation expense. We show that the model recovers much of the accuracy of density functional theory for the prediction of structure, dynamics, and chemistry when applied to dissociative condensed phase systems at 1:1 and 1:2 C:O ratios, as well as molten carbon. Our C/O modeling approach exhibits a 104 increase in efficiency for the same system size (i.e., 128 atoms) and a linear system size scalability over standard quantum molecular dynamics methods, allowing the simulation of significantly larger systems than previously possible. We find that the model captures the condensed-phase reaction-coupled formation of carbon clusters implied by recent experiments, and that this process is susceptible to strong finite size effects. Overall, we find the present ChIMES model to be well suited for studying chemical processes and cluster formation at pressures and temperatures typical of shock waves. We expect that the present C/O modeling paradigm can serve as a template for the development of a broader high pressure–high temperature force-field for condensed phase chemistry in organic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Using Neural Network Force Fields to Ascertain the Quality of Ab Initio Simulations of Liquid Water

Accurately simulating the properties of bulk water, despite the apparent simplicity of the molecule, is still a challenge. In order to fully understand and reproduce its complex phase diagram, it is necessary to perform simulations at the ab initio level, including quantum mechanical effects both for electrons and nuclei. This comes at a high computational cost, given that the structural and dynamical properties tend to require long timescales and large simulation cells. In this work, we evaluate the errors that density functional theory (DFT)-based simulations routinely incur into due time- and size-scale limitations. These errors are evaluated using neural-network-trained force fields that are accurate at the level of DFT methods. We compare different exchange and correlation potentials for properties of bulk water that require large timescales. Here we show that structural properties are less dependent on the system size and that dynamical properties such as the diffusion coefficient have a strong dependence on the simulation size and timescale. Our results facilitate comparisons of DFT-based simulation results with experiments and offer a path to discriminate between model and convergence errors in these simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Defects vibrations engineering for enhancing interfacial thermal transport in polymer composites

To push upper boundaries of thermal conductivity in polymer composites, understanding of thermal transport mechanisms is crucial. Despite extensive simulations, systematic experimental investigation on thermal transport in polymer composites is limited. To better understand thermal transport processes, we design polymer composites with perfect fillers (graphite) and defective fillers (graphite oxide), using polyvinyl alcohol (PVA) as a matrix model. Measured thermal conductivities of ~1.38 ± 0.22 W m -1 K -1 in PVA/defective filler composites is higher than those of ~0.86 ± 0.21 W m -1 K -1 in PVA/perfect filler composites, while measured thermal conductivities in defective fillers are lower than those of perfect fillers. We identify how thermal transport occurs across heterogeneous interfaces. Thermal transport measurements, neutron scattering, quantum mechanical modeling, and molecular dynamics simulations reveal that vibrational coupling between PVA and defective fillers at PVA/filler interfaces enhances thermal conductivity, suggesting that defects in polymer composites improve thermal transport by promoting this vibrational coupling.

42 ENGINEERING↗
DOE OSTI2020

Noise resilience of variational quantum compiling

Variational hybrid quantum-classical algorithms (VHQCAs) are near-term algorithms that leverage classical optimization to minimize a cost function, which is efficiently evaluated on a quantum computer. Recently VHQCAs have been proposed for quantum compiling, where a target unitary U is compiled into a short-depth gate sequence V. In this work, we report on a surprising form of noise resilience for these algorithms. Namely, we find one often learns the correct gate sequence V (i.e. the correct variational parameters) despite various sources of incoherent noise acting during the cost-evaluation circuit. Our main results are rigorous theorems stating that the optimal variational parameters are unaffected by a broad class of noise models, such as measurement noise, gate noise, and Pauli channel noise. Furthermore, our numerical implementations on IBM's noisy simulator demonstrate resilience when compiling the quantum Fourier transform, Toffoli gate, and W-state preparation. Hence, variational quantum compiling, due to its robustness, could be practically useful for noisy intermediate-scale quantum devices. Finally, we speculate that this noise resilience may be a general phenomenon that applies to other VHQCAs such as the variational quantum eigensolver.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Leveraging Hamiltonian simulation techniques to compile operations on bosonic devices

Circuit quantum electrodynamics enables the combined use of qubits and oscillator modes. Despite a variety of available gate sets, many hybrid qubit-boson (i.e. qubit-oscillator) operations are realizable only through optimal control theory, which is oftentimes intractable and uninterpretable. We introduce an analytic approach with rigorously proven error bounds for realizing specific classes of operations via two matrix product formulas commonly used in Hamiltonian simulation, the Lie–Trotter–Suzuki and Baker–Campbell–Hausdorff product formulas. We show how this technique can be used to realize a number of operations of interest, including polynomials of annihilation and creation operators, namely (a) p (a † ) q for integer p, q. We show examples of this paradigm including obtaining universal control within a subspace of the entire Fock space of an oscillator, state preparation of a fixed photon number in the cavity, simulation of the Jaynes–Cummings Hamiltonian, and simulation of the Hong-Ou-Mandel effect. This work demonstrates how techniques from Hamiltonian simulation can be applied to better control hybrid qubit-boson devices.

bosonic qubits↗
NASA NTRS2001

2D Quantum Transport Modeling in Nanoscale MOSFETs

We have developed physical approximations and computer code capable of realistically simulating 2-D nanoscale transistors, using the non-equilibrium Green's function (NEGF) method. This is the most accurate full quantum model yet applied to 2-D device simulation. Open boundary conditions, oxide tunneling and phase-breaking scattering are treated on an equal footing. Electron bandstructure is treated within the anisotropic effective mass approximation. We present the results of our simulations of MIT 25 and 90 nm "well-tempered" MOSFETs and compare them to those of classical and quantum corrected models. The important feature of quantum model is smaller slope of Id-Vg curve and consequently higher threshold voltage. These results are consistent with 1D Schroedinger-Poisson calculations. The effect of gate length on gate-oxide leakage and subthreshold current has been studied. The shorter gate length device has an order of magnitude smaller leakage current than the longer gate length device without a significant trade-off in on-current.

Svizhenko, Alexei↗
DOE OSTI2026

Visualizing the impact of quenched disorder on 2D electron Wigner solids

Electron Wigner solids (WSs) provide an ideal system for understanding the competing effects of electron–electron and electron–disorder interactions, a central unsolved problem in condensed matter physics. Progress in this topic has been limited by a lack of single-defect-resolved experimental measurements as well as accurate theoretical tools to enable realistic experiment/theory comparison. Here, in this study, we overcome these limitations by combining atomically resolved scanning tunnelling microscopy (STM) with neural-quantum-state quantum Monte Carlo (NQS-QMC) simulation of disordered 2D electron WSs to discover new disorder-induced physical regimes of correlated electron behaviour. STM was used to image the electron density (n e )-dependent evolution of electron WSs in gate-tunable bilayer MoSe 2 (BL-MoSe 2 ) devices with varying long-range (n LR ) and short-range (n SR ) disorder densities. These images were compared with NQS-QMC simulations using realistic disorder maps extracted from experiment, thus allowing the roles of different disorder types to be disentangled. We identify two distinct physical regimes for disordered electron WSs that depend on n SR . For n SR ≲ n e , the WS behaviour is dominated by long-range disorder and features extensive mixed solid–liquid phases, a new type of local re-entrant melting/crystallization and prominent Friedel oscillations. By contrast, when n SR ≫ n e , these features are suppressed and a more robust amorphous WS phase emerges that persists to higher n e , highlighting the importance of short-range disorder in this regime. Our work establishes a powerful framework for studying disordered quantum solids through a combined experimental–theoretical approach.

Ge, Zhehao [University of California, Berkeley, CA↗
DOE OSTI2026

Thermal exchange-correlation functionals: Capturing quantum electron behavior in warm, dense plasmas

We summarize and give perspective upon recent progress in developing non-empirical constraint-based thermal (i.e., free energy) exchange-correlation (XC) density functionals essential for accurate description of the quantum behavior of electrons in warm, dense plasmas. After delineating the critical role of ground-state functionals for zero-temperature, time-dependent DFT, we outline the underpinnings of local density approximation, generalized gradient approximation (GGA), and meta-GGA XC free-energy functionals. Two basic thermalization principles for upgrading ground-state XC functionals to successful thermal ones are emphasized. Then, we turn to a long-standing challenge, assessment of the accuracy of well-founded functionals. Unlike the ground state, there are a few exact results for large T and P. An exception is path integral Monte Carlo (PIMC) data for dense H/D and He plasmas. For those, we did ab initio molecular dynamics simulations under selected thermodynamic conditions employing five thermal XC functionals: two approximate thermal GGAs, fully thermal GGA, an approximate meta-GGA, and fully thermal meta-GGA. Comparisons with the PIMC data show that functionals thermalized by augmenting a non-thermal functional with a lower-level thermal contribution are inferior to functionals with thermal XC and spatial inhomogeneity effects taken into account at the same level of refinement. We believe this and similar evidence should be convincing to the high-energy density physics community of the necessity of use of proper thermal XC functionals in simulation studies of finite-temperature quantum effects in warm, dense plasmas.

Ab-initio molecular dynamics↗
NASA NTRS2001

2D Quantum Transport Modeling in Nanoscale MOSFETs

With the onset of quantum confinement in the inversion layer in nanoscale MOSFETs, behavior of the resonant level inevitably determines all device characteristics. While most classical device simulators take quantization into account in some simplified manner, the important details of electrostatics are missing. Our work addresses this shortcoming and provides: (a) a framework to quantitatively explore device physics issues such as the source-drain and gate leakage currents, DIBL, and threshold voltage shift due to quantization, and b) a means of benchmarking quantum corrections to semiclassical models (such as density- gradient and quantum-corrected MEDICI). We have developed physical approximations and computer code capable of realistically simulating 2-D nanoscale transistors, using the non-equilibrium Green's function (NEGF) method. This is the most accurate full quantum model yet applied to 2-D device simulation. Open boundary conditions, oxide tunneling and phase-breaking scattering are treated on equal footing. Electrons in the ellipsoids of the conduction band are treated within the anisotropic effective mass approximation. Quantum simulations are focused on MIT 25, 50 and 90 nm "well- tempered" MOSFETs and compared to classical and quantum corrected models. The important feature of quantum model is smaller slope of Id-Vg curve and consequently higher threshold voltage. These results are quantitatively consistent with I D Schroedinger-Poisson calculations. The effect of gate length on gate-oxide leakage and sub-threshold current has been studied. The shorter gate length device has an order of magnitude smaller current at zero gate bias than the longer gate length device without a significant trade-off in on-current. This should be a device design consideration.

Svizhenko, Alexei↗
DOE OSTI2022

Loschmidt-echo approach to error estimation in Krylov-subspace approximation

The Krylov subspace method is a traditional approach to approximate quantum evolution, allowing us to treat systems with large Hilbert spaces. Despite its popularity, current bounds typically overestimate the error, which translates into more expensive simulation routines. Here, in this paper, we tackle this problem by realizing that the error can be understood as a Loschmidt echo in a one-dimensional (1D) noninteracting tight-binding Hamiltonian. We show that the different time regimes of the approximation can be understood using simple physical ideas. More importantly, we obtain computationally cheap error bounds that describe with high precision the actual error in the approximation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗