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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Filtering states with total spin on a quantum computer

Starting from a general wave-function described on a set of spins or qubits, we propose several quantum algorithms to extract the components of this state on eigenstates of total spin S 2 and its z component S z . The method plays the role of total spin projection and gives access to the amplitudes of the initial state on a total spin basis. Here, the different algorithms have various degrees of sophistication depending on the requested tasks. They can either solely project onto the subspace with good total spin or completely uplift the degeneracy in this subspace. In the former case, when the projection on the total spin j is made, we show that the number of operations for the projection can be reduced from a quadratic to a linear dependence in j. After each measurement, the state collapses to one of the spin eigenstates that could be used for postprocessing. For this reason, we call the method total quantum spin filtering.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Autonomous quantum error correction and fault-tolerant quantum computation with squeezed cat qubits

We propose an autonomous quantum error correction scheme using squeezed cat (SC) code against excitation loss in continuous-variable systems. Through reservoir engineering, we show that a structured dissipation can stabilize a two-component SC while autonomously correcting the errors. The implementation of such dissipation only requires low-order nonlinear couplings among three bosonic modes or between a bosonic mode and a qutrit. While our proposed scheme is device independent, it is readily implementable with current experimental platforms such as superconducting circuits and trapped-ion systems. Compared to the stabilized cat, the stabilized SC has a much lower dominant error rate and a significantly enhanced noise bias. Furthermore, the bias-preserving operations for the SC have much lower error rates. In combination, the stabilized SC leads to substantially better logical performance when concatenating with an outer discrete-variable code. The surface-SC scheme achieves more than one order of magnitude increase in the threshold ratio between the loss rate κ 1 and the engineered dissipation rate κ 2 . Under a practical noise ratio κ 1 /κ 2 = 10 -3 , the repetition-SC scheme can reach a 10 -15 logical error rate even with a small mean excitation number of 4, which already suffices for practically useful quantum algorithms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Defects in SiC for Quantum Computing

Many novel materials are being actively considered for quantum information science and for realizing high-performance qubit operation at room temperature. It is known that deep defects in wide-band gap semiconductors can have spin states and long coherence times suitable for qubit operation. We theoretically investigate from ab-initio density functional theory (DFT) that the defect states in the hexagonal silicon carbide (4H-SiC) are potential qubit materials. The DFT supercell calculations were performed with the local-orbital and pseudopotential methods including hybrid exchange-correlation functionals. Di-vacancies in SiC supercells yielded defect levels in the gap consisting of closely spaced doublet just above the valence band edge, and higher levels in the band gap. The divacancy with a spin state of 1 is charge neutral. Furthermore, the divacancy is characterized by C-dangling bonds and a Si-dangling bonds. Jahn-teller distortions and formation energies as a function of the Fermi level and single photon interactions with these defect levels will be discussed. In contrast, the anti-site defects where C, Si are interchanged have high formation energies of 5.4 eV and have just a single shallow defect level close to the valence band edge, with no spin. We will compare results including the defect levels from both the electronic structure approaches.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Systematic many-fermion Hamiltonian input scheme and spectral calculations on quantum computers

We present a novel input scheme for general second-quantized Hamiltonians of relativistic or non-relativistic many-fermion systems. This input scheme incorporates the fermionic anticommutation relations, particle number variations, and respects the symmetries of the Hamiltonian. Based on our input scheme, we propose a hybrid quantum-classical framework for spectral calculations on future quantum hardwares. We provide explicit circuit designs and the associated gate cost. We demonstrate our hybrid framework by solving the low-lying spectra of 42 Ca and 46 Ca. Our input scheme provides new pathways to solving the spectra and dynamics of the relativistic and nonrelativistic many-fermion systems via first-principles approaches.

Hybrid spectral calculation framework↗
DOE OSTI2023

Projection algorithm for state preparation on quantum computers

We present an efficient method to prepare states of a many-body system on quantum hardware, first isolating individual quantum numbers and then using time evolution to isolate the energy. Our method in its simplest form requires only one additional auxiliary qubit. The total time evolved for an accurate solution is proportional to the ratio of the spectrum range of the trial state to the gap to the lowest excited state, a substantial improvement over other projection algorithms, and the accuracy increases exponentially with the time evolved. Isolating the quantum numbers is efficient because of the known eigenvalues and increases the gap thus shortening the propagation time required. The success rate of the algorithm, or the probability of producing the desired state, is a simple function of measurement times and phases and is dominated by the square overlap of the original state to the desired state. We present examples from the nuclear shell model and the Heisenberg model. In conclusion, we compare this algorithm to previous algorithms for short evolution times and discuss potential further improvements.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Gene Expression Programming for Quantum Computing

Here, we introduce QuantumGEP, a scientific computer program that uses gene expression programming (GEP) to find a quantum circuit that either (1) maps a given set of input states to a given set of output states or (2) transforms a fixed initial state to minimize a given physical quantity of the output state. QuantumGEP is a driver program that uses evendim, a generic computational engine for GEP, both of which are free and open source. We apply QuantumGEP as a powerful solver for MaxCut in graphs and for condensed matter quantum many-body Hamiltonians.

97 MATHEMATICS AND COMPUTING↗
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↗
DOE OSTI2021

Dimensionality reduction of the many-body problem using coupled-cluster subsystem flow equations: classical and quantum computing perspective

We discuss reduced-scaling strategies employing recently introduced sub-system embedding sub-algebras coupled-cluster formalism (SES-CC) to describe many-body systems. These strategies utilize properties of the SES-CC formulations where the equations describing certain classes of sub- systems can be integrated into a computational flows composed coupled eigenvalue problems of reduced dimensionality. Additionally, these flows can be defined at the level of the CC Ansatz defined by selected classes of cluster amplitudes, which define the wave function ”memory” of possible partitionings of the many-body system into constituent sub-systems. One of the possible ways of solving these coupled problems is through implementing procedures, where the information is passed between the sub-systems in a self-consistent manner. As a special case, we consider local flow formulations where the so-called local character of correlation effects can be closely related to properties of sub-system embedding sub-algebras employing localized molecular basis. We also generalize flow equations to the time domain and to downfolding methods utilizing double exponential unitary CC Ansatz (DUCC), where reduced dimensionality of constituent sub-problems offer a possibility of efficient utilization of limited quantum resources in modeling realistic systems.

Electron correlation, quantum chemistry, quantum c↗
NASA NTRSDate not supplied

A Knowledge Graph Framework for Organizing Heterogeneous Datasets for Utilization in Classical and Quantum Computing: Current Challenges and Future Directions

"The escalating impact of climate change induced extreme weather events in urban, suburban, and rural environments demands a rethink of how we have been using the single event-based or use-case-based knowledge graph models. The lack of representation in interaction within environmental variables found in literature led to the development of a novel framework that reflects the true nature of the interconnectedness in our environment. We propose an Environmental Interaction Knowledge Graph (EIKG) framework. This general EIKG framework works as the basis for interconnected environmental events by knitting interrelated events such as hurricanes leading to storm surges, which lead to flood events that could cause mudslides, landslides, etc., The cascading nature of one event leading to another related event in the environment requires an adequate understanding of each event using contextual information before conducting any data-driven analytics. This vision paper showcases how the EIKG:floods, EIKG:wildfire EIKG:landslides, etc, can be derived from a base case framework of EIKG as those individual events are interconnected with some common denominator variables. As an example, the precipitation variable is used in the flood case study as well as in the wildfire case study, as excessive precipitation levels lead to floods, and lack of precipitation leads to droughts and wildfires. We identify the precipitation variable as a “common-denominator-variable” in extreme weather events that play a key role in modeling the environment leading to different extreme weather events based on the variability of that variable (varying values where low precipitation leads to drought, and high values lead to floods). We use the insights gained from EIKG to conduct classical and Quantum Machine Learning (QML) based data analysis on the research questions developed. Our preliminary study shows how the Variational Quantum Classifier (VQC) and Quantum Support Vector Classifier (QSVC) are used along with the classical machine learning models to compare the model accuracies. Our study elaborates on how a quantitative analysis uses state-of-the-art machine learning techniques that include implementing both classical and quantum machine learning models and developing the knowledge graph. The EIKG is used to organize heterogeneous datasets and integrate the relations to case-specific extreme weather events such as floods. The study uses datasets such as county-to-country residential mobility data, socioeconomic datasets from the US Census Bureau, climate and weather-related Earth Observational data from NASA, and critical infrastructure data from the Homeland Infrastructure datasets."

Knowledge Graphs, Quantum Computing, Heterogenous ↗
DOE OSTI2026

Toward the “platinum standard” of quantum chemistry on quantum computers: Perturbative quadruple corrections in unitary coupled cluster theory

We propose a non-iterative, post-hoc correction to the unitary coupled cluster theory with the single, double, and triple excitations (UCCSDT) Ansatz, which considers the leading-order effects of neglected quadruple excitations. We present two ways to derive this correction, henceforth referred to as [Q-6], which leads to an improvement in the correlation energy shown to be truncated to sixth-order in many-body perturbation theory. Furthermore, a comparison between the UCC-based [Q-6] correction proposed in this work and analogous, “platinum standard” quadruple corrections proposed in conventional coupled cluster theory recognizes that [Q-6] is distinct from prior corrections since it is constructed entirely from internally connected components. Although trotterized (t) and full operator variants of UCCSDT exhibit errors in scans of small molecule potential energy surfaces that routinely exceed 1.6 mH, we find that t/UCCSDT[Q-6] is, nevertheless, able to achieve chemical accuracy as measured by the mean unsigned error.

Correlation energy↗
DOE OSTI2023

Magnetic ac susceptibility of superconducting Ta films for quantum computing

Recently, breakthroughs were reported in the long coherence time (>0.5 ms) transmon qubit using tantalum films (Ta). Identifying the loss mechanism in Ta films will help further improve the performance of Ta-based superconducting qubits. We report a study of superconducting properties in two sets of Ta films grown on c-cut and a-cut sapphires respectively using contact transport and noncontact magnetic ac susceptibility measurements. Although the resistive transition appears to be similar in both films, we found strikingly different responses in their complex magnetic susceptibilities χ' + iχ'$^{'}$ .χ'$^{'}$ in the c-cut films exhibits a sharp peak at superconducting transition Tc and becomes featureless below Tc indicating a strongly coupled superconducting state. In contrast, χ'$^{'}$ \ in the a-cut films exhibits a broad peak near Tc and a second peak appears below Tc, indicating granular superconductivity behavior. This second peak χ'$^{'}$ in is associated with the hysteresis loss at weak-link-type grain boundaries, which is believed to be a leading source of decoherence in the a-cut Ta films. The derived magnetic loss tangent in the a-cut films is about one order of magnitude higher than in the c-cut films. This study demonstrates that ac susceptibility is an excellent probe for characterizing bulk superconducting properties of the constituent superconducting materials used in qubits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗