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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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Approximate variation principle for calculating energies and wave functions in electron impact experiments
Excitation of hydrogen molecule from ground state to B and C electronic states by electron impact, using one-center wave functions of Huzinaga together with Born approximation
Generalization of Sternheimer potential to include wave functions involving spin in nonfactorable way, exhibiting approximate Hamiltonian
The ADAPT-VQE algorithm is a promising method for generating a compact ansatz based on derivatives of the underlying cost function, and it yields accurate predictions of electronic energies for molecules. In this work, we report the implementation and performance of ADAPT-VQE with our recently developed sparse wave function circuit solver (SWCS) in terms of accuracy and efficiency for molecular systems with up to 52 spin orbitals. The SWCS can be tuned to balance computational cost and accuracy, which extends the application of ADAPT-VQE for molecular electronic structure calculations to larger basis sets and a larger number of qubits. Using this tunable feature of the SWCS, we propose an alternative optimization procedure for ADAPT-VQE to reduce the computational cost of the optimization. Furthermore, by preoptimizing a quantum simulation with a parametrized ansatz generated with ADAPT-VQE/SWCS, we aim to utilize the power of classical high-performance computing in order to minimize the work required on noisy intermediate-scale quantum hardware, which offers a promising path toward demonstrating quantum advantage for chemical applications.
Conditions under which optimal wave functions satisfy various time-dependent Hellmann-Feynman theorems
Calculations of vibrational wave functions and excitation cross sections of carbon dioxide molecules, and infrared laser experiments
Heitler-London wave functions used to determine internuclear distance and velocity of electron exchange in H-H collisions
Projected Hartree-Fock energy spectra using basis wave functions with harmonic oscillator and Wood-Saxon radial dependence
Variational wave functions of 2 P states of helium isoelectronic series, finding isotope shifts
Renormalizing approximate wave functions so that amplitude is correct by means of matrix, with applications to Born approximation
Integration scheme for variational r sub ij wave functions containing unlinked four-electron correlated terms for atoms up to neon
Wave function expansion of diatomic molecules in series of orbital angular momentum eigenfunctions
Quantum mechanical potential energy curve of lowest normal state of diatomic helium computed in valence bond scheme, using 17-term wave function of Slater orbitals
Intermediate range intermolecular forces with overlapping wave functions and exchange effects calculated for ionized H molecule using perturbation theory
Wave functions and Franck-Condon factors for transitions in molecular nitrogen obtained by Numerov integration of Schroedinger equation
First order wave function of helium due to one- and two-electron excitation determined by solving differential equations, noting contribution to second order energy
Wave functions with embedded screening constants for quantum mechanical ground state calculations on two-electron atom with nuclear charge
Behavior of wave function for system of charged particles near coalescence of any two of them, noting electron-nucleus cusp conditions for diatomic molecules