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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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Note that this submission includes a pre-recording of talk to be given at STOC'25. This recording is required of the conference, as per the conference website: https://acm-stoc.org/stoc2025/cfp-stoc2025.html Video link: https://drive.google.com/file/d/1iaYeFooCUTv9h_81hLVvOhTPDjeU01KA/view?usp=sharing
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The ability to simulate a fermionic system on a quantum computer is expected to revolutionize chemical engineering, materials design, nuclear physics, to name a few. Thus, optimizing the simulation circuits is of significance in harnessing the power of quantum computers. Here, we address this problem in two aspects. In the fault-tolerant regime, we optimize the R z and T gate counts along with the ancilla qubit counts required, assuming the use of a product-formula algorithm for implementation. We obtain a savings ratio of two in the gate counts and a savings ratio of eleven in the number of ancilla qubits required over the state of the art. In the pre-fault tolerant regime, we optimize the two-qubit gate counts, assuming the use of the variational quantum eigensolver (VQE) approach. Specific to the latter, we present a framework that enables bootstrapping the VQE progression towards the convergence of the ground-state energy of the fermionic system. This framework, based on perturbation theory, is capable of improving the energy estimate at each cycle of the VQE progression, by about a factor of three closer to the known ground-state energy compared to the standard VQE approach in the test-bed, classically-accessible system of the water molecule. The improved energy estimate in turn results in a commensurate level of savings of quantum resources, such as the number of qubits and quantum gates, required to be within a pre-specified tolerance from the known ground-state energy. We also explore a suite of generalized transformations of fermion to qubit operators and show that resource-requirement savings of up to more than 20 % , in small instances, is possible.
Motivated by the ground state structure of quantum models with all-to-all interactions such as mean-field quantum spin glass models and the Sachdev-Ye-Kitaev (SYK) model, we propose a tensor network architecture which can accomodate volume law entanglement and a large ground state degeneracy. We call this architecture the non-local renormalization ansatz (NoRA) because it can be viewed as a generalization of MERA, DMERA, and branching MERA networks with the constraints of spatial locality removed. We argue that the architecture is potentially expressive enough to capture the entanglement and complexity of the ground space of the SYK model, thus making it a suitable variational ansatz, but we leave a detailed study of SYK to future work. We further explore the architecture in the special case in which the tensors are random Clifford gates. Here the architecture can be viewed as the encoding map of a random stabilizer code. We introduce a family of codes inspired by the SYK model which can be chosen to have constant rate and linear distance at the cost of some high weight stabilizers. We also comment on potential similarities between this code family and the approximate code formed from the SYK ground space.
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Paramagnetic ion interaction with its crystal lattice in applied dc magnetic field, described by function of total spin resulting from unpaired electrons within ion
Bound levels of particle in symmetric potential, discussing ordering by symmetry types and eigenfunctions behavior for cubic and tetrahedral symmetry
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A particle in a chaotic region of phase space can spend a long time near the boundary of a regular region since transport there is slow. This 'stickiness' of regular regions is thought to be responsible for previous observations in numerical experiments of a long-time algebraic decay of the particle survival probability, i.e., survival probability approximately t to the (-z) power for large t. This paper presents a global model for transport in such systems and demonstrates the essential role of the infinite hierarchy of small islands interspersed in the chaotic region. Results for z are discussed.
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In order to facilitate bounce-averaged guiding center simulations of geomagnetically trapped particles, we express the kinetic energy of a particle with magnetic coordinates (L,phi) as an analytic function of the first two adiabatic invariants (M,J) and the L value of the field line. The magnetic field model is axisymmetric, consisting of a dipolar vector-B field plus a uniform southward magnetic field parallel to the dipole moment mu(sub E). This model magnetosphere is surrounded by a circular equatorial neutral line whose radius b is an adjustable parameter. Our formulation provides a computationally efficient method for tracing the bounce-averaged adiabatic motion (conserving all three invariants) and nonadiabatic transport (violating the third invariant while conserving the first two invariants) of geomagnetically trapped particles in the model magnetosphere.
Recently, several linear scaling approaches have been introduced which replace the time dominating diagonalization step in semiempirical methods, enabling practical calculations to be performed, on very large molecules. This paper compares the accuracy and performance of pseudodiagonalization (PD), conjugate gradient density matrix search (CG-DMS), the Chebyshev polynomial expansion method (CEM), and purification of the density matrix (PDM) as linear scaling substitutions for diagonalization. The scaling, speed, and reliability of these methods are compared for AMI single point energy calculations on polyglycine chains (up to 20,000 atoms), water clusters (up to 12,300 atoms), and nucleic acids (up to 6300 atoms).
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