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Results for “COULOMB POTENTIAL”

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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

On the Trotter Error in Many-body Quantum Dynamics with Coulomb Potentials

Efficient simulation of many-body quantum systems is central to advances in physics, chemistry, and quantum computing, with a key question being whether the simulation cost scales polynomially with the system size. Here, in this work, we analyze many-body quantum systems with Coulomb interactions, which are fundamental to electronic and molecular systems. We prove that Trotterization for such unbounded Hamiltonians achieves a 1/4-order convergence rate, with explicit polynomial dependence on the number of particles. The result holds for all initial wavefunctions in the domain of the Hamiltonian, and the 1/4-order convergence rate is optimal, as previous work has numerically demonstrated that it can be saturated by a specific initial ground state. The main challenges arise from the many-body structure and the singular nature of the Coulomb potential. Our proof strategy differs from prior state-of-the-art Trotter analyses, addressing both difficulties in a unified framework. Our analysis treats the Coulomb potential as an unbounded operator without modification or regularization, and does not rely on spatial discretization, making it compatible with both first- and second-quantized circuit constructions.

Fang, Di [Duke Univ., Durham, NC (United States)]↗
NASA NTRS1983

Modification of the photoionization of hydrogen by a low-frequency laser

The modification of the photoionization cross section due to the presence of an intense low-frequency laser is obtained for the hydrogen-atom target. Previous calculations of this effect have neglected the effects of the Coulomb potential in the final state. A sum rule was obtained which indicates that the photoelectric current is unaffected by the presence of the low-frequency laser to lowest order in the laser frequency. It is found that the Coulomb potential changes this result and that the photoelectric current is changed by a factor which depends upon the laser parameters and the electron momentum. A simple experiment is suggested to confirm this prediction.

Fiordilino, E.↗
NASA NTRS1990

The effects of vacuum polarization on thermonuclear reaction rates

Added to the pure Coulomb potential, the contribution from vacuum polarization increases the barrier, reducing the wave function (u) for reacting nuclei within the range of nuclear forces. The cross section and reaction rate are then reduced accordingly by a factor proportional to u squared. The effect is treated by evaluating the vacuum polarization potential as a small correction to the Coulomb term, then computing u in a WKB formulation. The calculation is done analytically employing the small r power-series expansion for the Uehling potential to express the final result in terms of convenient parameters. At a temperature of 1.4 x 10 to the 7th K the (negative) correction is 1.3 percent for the fundamental fusion process p + p yields d + e(+) + nu.

Gould, Robert J.↗
NASA NTRS1979

Two-potential approach for electron-molecular collisions at intermediate and high energies - Application to e-N2 scatterings

A general theoretical approach is proposed for the calculation of elastic, vibrational, and rotational transitions for electron-molecule scattering at intermediate and high-electron-impact energies. In this formulation, contributions to the scattering process come from the incoherent sum of two dominant potentials: a short-range shielded nuclear Coulomb potential from individual atomic centers, and a permanent/induced long-range potential. Application to e-N2 scattering from 50-500 eV incident electron energies has yielded good agreement with absolutely calibrated experiments. Comparisons with other theoretical approaches are made. The physical picture as well as the general features of electron-molecule scattering process are discussed within the framework of the two-potential approach.

Choi, B. H.↗
NASA NTRS1991

A comparison of three time-dependent wave packet methods for calculating electron-atom elastic scattering cross sections

Three time-dependent wave packet methods for performing elastic scattering calculations from screened Coulomb potentials are compared. The three methods are the time-dependent amplitude density method (TDADM), a Cayley-transform method (CTM), and the Chebyshev propagation method of Tal-Ezer and Kosloff. Both the TDADM and the CTM are based on a time-dependent integral equation for the wave function. In the first, the time-dependent amplitude density is propagated, while in the other two, the wave function is propagated. As a numerical example, phase shifts and cross sections are calculated using a screened Coulomb, Yukawa type potential over the range 200-1000 eV. It is found that, in most cases, all three methods yield comparable accuracy and are about equally efficient computationally. However for l = 0, where the Coulomb well is not screened by the centrifugal potential, the TDADM requires smaller grid spacings to maintain accuracy.

Judson, Richard S.↗
DOE OSTI2025

Proton radiation effects in indium oxide using cascade molecular dynamics simulations

Metal oxide (MO) semiconductors, characterized by their wide band gaps and notable charge transport properties, are promising candidates for electronic applications in extreme environments, including near-Earth space. However, atomistic simulations of radiation–matter interactions in MOs remain challenging due to the limitations of existing interatomic potentials, which often fail to capture both the short-range repulsive forces essential for radiation damage modeling and the long-range electrostatic effects governing defect evolution. In this work, we develop a customized interatomic potential tailored for radiation damage simulations in indium oxide (In 2 O 3 ) as a model system, a representative MO material. Our potential integrates the Ziegler-Biersack-Littmark potential to accurately describe short-range interactions with Buckingham and Coulombic potentials to account for long-range forces. We perform molecular dynamics simulations of low-energy proton irradiation using this custom potential. We employ the primary knock-on atom (PKA) cascade method to study atomic displacements and primary defect formation. Simulations were conducted for 1 keV proton irradiation in four randomly chosen directions, and PKA-driven defect analyses at 5, 10, and 15 keV to examine the effects of direction and energy level on damage generation. Our results provide insight into the impact of irradiation direction and energy level on the cascade evolution and defect formation mechanisms.

Atomistic simulations↗
NASA NTRS2004

NIEL for Heavy Ions: An Analytical Approach

We describe an analytical model for calculating NIEL for heavy ions based upon screened Coulomb potentials. The model applies to any incident ion on any target material in the Coulombic limit.

Messenger, S. R.↗
DOE OSTI2026

Molecular dynamics simulation of hydrodynamic transport coefficients in plasmas

Molecular dynamics simulations are used to calculate transport coefficients in a two-component plasma interacting through a repulsive Coulomb potential. The thermal conductivity, electrical conductivity, electrothermal coefficient, thermoelectric coefficient, and shear viscosity are computed using the Green–Kubo formalism over a broad range of Coulomb coupling strength, 0.01 ≤ Γ ≤ 140. Emphasis is placed on testing standard results of the Chapman–Enskog solution in the weakly coupled regime (Γ ≪ 1) using these first-principles simulations. As expected, the results show good agreement for Γ ≲ 0.1. However, this agreement is only possible if careful attention is paid to the definitions of linear constitutive relations in each of the theoretical models, a point that is often overlooked. For example, the standard Green–Kubo expression for thermal conductivity is a linear combination of thermal conductivity, electrothermal, and thermoelectric coefficients computed in the Chapman–Enskog formalism. Meaningful results for electrical conductivity are obtained over the full range of coupling strengths explored, but it is shown that potential and virial components of the other transport coefficients diverge in the strongly coupled regime (Γ ≫ 1). In this regime, only the kinetic components of the transport coefficients are meaningful for a classical plasma.

Electrical conductivity↗
NASA NTRS1974

Three-body Coulomb systems using generalized angular-momentum S states

An expansion of the three-body Coulomb potential in generalized angular-momentum eigenfunctions developed earlier by one of the authors is used to compute energy eigenvalues and eigenfunctions of bound S states of three-body Coulomb systems. The results for He, H(-), e(-)e(+)e(-), and pmu(-)p are compared with the results of other computational approaches.

Whitten, R. C.↗
NASA NTRS2011

Positronium and Electron Scattering on Helium

A recent work [1] establishes experimentally that Positronium scattering by atoms of various elements is surprisingly close in total cross-section to that of an isolated electron of the same velocity. In this work we will look at the scattering of Ps on Helium and compare it to a determination of the scattering of an e- with the same element. For both the Ps scattering and the e- scattering on He, we assume the symmetrization of the e- with the closed shell He electrons is the dominant interaction. A local effective potential employed in [2] and [3] is used to model the electron exchange and cross- sections are determined for a set of partial waves. For the Ps scattering we include as a secondary effect the Van der Waals interaction. For single e- scattering of He, we also employ a short range Coulomb potential and dispersion as contributing effects. Results of the cross-sections determined in each case are then compared

DiRienzi, Joseph↗