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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Ab Initio Structures and Energetics of Hydrated Flat and Terrace-Step Surfaces of Forsterite (Mg 2 SiO 4 )

Forsterite (Mg 2 SiO 4 ), a model divalent metal silicate mineral, has been extensively studied in the context of mineral carbonation. Although dissolution is a key step in this process, the mechanisms by which forsterite dissolves under high CO 2 conditions remain poorly understood. Atomistic simulations could aid in exploring these mechanisms, but it is essential first to understand the structures and energetics of the relevant forsterite surfaces. We present an ab initio study of the structure and surface energy at 0 K of the flat $(010), (110), (001), (111), (021), (101)$ and $(120)$ faces of forsterite using the density functional PBE Hamiltonian and a plane-wave basis set. Dry surfaces became stabilized upon hydration through the formation of bonds between surface Mg and O from water, as well as by the formation of hydrogen bonds. According to surface energy values, the stability order of the hydrated forsterite faces was found to be $(120) < (101) < (021) < (111) < (001) < (110) < (010)$. We also investigated the energetics of the terrace-step $(0\bar{41})$ surface as a model site for forsterite dissolution. Among all the facets, the $(0\bar{41})$ surface is the least stable termination in water. Hydration of Mg atoms on the $(0\bar{41})$ surface increases their susceptibility to dissolution. The presence of a step and its hydration destabilizes the terraces, making step retreat more likely than a dissolution front advancing along the [010] direction. This research will support future simulations to investigate forsterite dissolution in water under CO 2 -rich conditions.

PBE Hamiltonian↗
DOE OSTI2022

Thermalization of Gauge Theories from their Entanglement Spectrum

Using dual theories embedded into a larger unphysical Hilbert space along entanglement cuts, we study the entanglement structure of Z 2 lattice gauge theory in (2 + 1) spacetime dimensions. Here we demonstrate Li and Haldane’s conjecture, and show consistency of the entanglement Hamiltonian with the Bisognano-Wichmann theorem. Studying nonequilibrium dynamics after a quench, we provide an extensive description of thermalization in Z 2 gauge theory which proceeds in a characteristic sequence: Maximization of the Schmidt rank and spreading of level repulsion at early times, self-similar evolution with scaling coefficients α = 0.8 ± 0.2 and β = 0.0 ± 0.1 at intermediate times, and finally thermal saturation of the von Neumann entropy.

2-dimensional systems↗
DOE OSTI2023

Measurement-based quantum simulation of Abelian lattice gauge theories

Numerical simulation of lattice gauge theories is an indispensable tool in high energy physics, and their quantum simulation is expected to become a major application of quantum computers in the future. In this work, for an Abelian lattice gauge theory in d d spacetime dimensions, we define an entangled resource state (generalized cluster state) that reflects the spacetime structure of the gauge theory. We show that sequential single-qubit measurements with the bases adapted according to the former measurement outcomes induce a deterministic Hamiltonian quantum simulation of the gauge theory on the boundary. Our construction includes the (2+1) ( 2 + 1 ) -dimensional Abelian lattice gauge theory simulated on three-dimensional cluster state as an example, and generalizes to the simulation of Wegner’s lattice models M_{(d,n)} M ( d , n ) that involve higher-form Abelian gauge fields. We demonstrate that the generalized cluster state has a symmetry-protected topological order with respect to generalized global symmetries that are related to the symmetries of the simulated gauge theories on the boundary.Our procedure can be generalized to the simulation of Kitaev’s Majorana chain on a fermionic resource state. We also study the imaginary-time quantum simulation with two-qubit measurements and post-selections, and a classical-quantum correspondence, where the statistical partition function of the model M_{(d,n)} M ( d , n ) is written as the overlap between the product of two-qubit measurement bases and the wave function of the generalized cluster state.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Light-Front Field Theory on Current Quantum Computers

We present a quantum algorithm for simulation of quantum field theory in the light-front formulation and demonstrate how existing quantum devices can be used to study the structure of bound states in relativistic nuclear physics. Specifically, we apply the Variational Quantum Eigensolver algorithm to find the ground state of the light-front Hamiltonian obtained within the Basis Light-Front Quantization (BLFQ) framework. The BLFQ formulation of quantum field theory allows one to readily import techniques developed for digital quantum simulation of quantum chemistry. This provides a method that can be scaled up to simulation of full, relativistic quantum field theories in the quantum advantage regime. As an illustration, we calculate the mass, mass radius, decay constant, electromagnetic form factor, and charge radius of the pion on the IBM Vigo chip. This is the first time that the light-front approach to quantum field theory has been used to enable simulation of a real physical system on a quantum computer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2006

Electron Impact Excitation of Forbidden and Allowed Transitions in O(II)

The B-spline R-matrix method is used to investigate the electron impact excitation of forbidden and allowed transitions in singly ionized oxygen. The relativistic effects have been incorporated in the Breit-Pauli Hamiltonian. Flexible non-orthogonal sets of radial functions are used to obtain accurate target description and to represent the scattering functions. The 47 fine-structure levels of the 2s(sup 2)2p(sup 3), 2s2p(sup 4), 2s(sup 2)2p(sup 2)3s, 2s(sup 2)2p(sup 2)3p and 2s(sup 2)2p(sup 2)3d configurations have been included in the scattering calculation. A calculation with 62 levels in the close-coupling expansion using the Breit-Pauli R-matrix (BPRM) method with orthogonal radial functions has also been carried out to check electron correlation, relativistic and channel coupling effects. The present results are in good agreement with the previous 16-level BPRM calculation by Montenegro et a1 (2006 J. Phys. B: At. Mol. Opt. Phys. 39 1863-77) for the forbidden transitions, but differ from the 21-level BPRM calculation by McLaughlin and Bell (1998 J. Phys. B: At. Mol. Opt. Phys. 31 4317-29). Our cross sections for the first forbidden (sup 4)S(sup o)-(sup 2)D(sup o)and resonance (sup 4)S(sup o)-2s(sup 2)p(sup 4) (sup 4)P transitions are in reasonably good agreement with the electron energy-loss and merged-beams experiment.

Tayal, S. S.↗
DOE OSTI2024

Cross-shell excited configurations in the structure of 34 Si

The cross-shell excited states of 34 Si have been investigated via β decays of the 4 − ground state and the 1 + isomeric state of 34 Al. Since the valence protons and valence neutrons occupy different major shells in the ground state as well as the intruder 1 + isomeric state of 34 Al, intruder levels of 34 Si are populated via allowed β decays. Spin assignments to such intruder levels of 34 Si were established through γ-γ angular correlation analysis for the negative-parity states. The configurations of such intruder states play crucial roles in our understanding of the N = 20 shell gap evolution. A configuration interaction model derived from the FSU Hamiltonian was utilized in order to interpret the intruder states in 34 Si. Furthermore, shell model interaction derived from a more fundamental theory with the valence space in medium similarity renormalization group method was also employed to interpret the structure of 34 Si.

20 ≤ A ≤ 38↗
DOE OSTI2026

Ground and excited state gradients with end-to-end differentiable semiempirical quantum chemistry

Accurate and efficient gradients of molecular energy with respect to nuclear degrees of freedom are essential for geometry optimization and molecular dynamics, including simulations that go beyond the Born–Oppenheimer regime. A common approach involves deriving analytical formulas for new electronic structure methods, which is often conceptually difficult and requires tedious coding. Here, we implement analytical, semi-numerical, and automatic differentiation (AD)-based gradient pathways for semiempirical Hamiltonian models in the PYSEQM software package, leveraging both graphics processing unit (GPU) and central processing unit (CPU) architectures. We further extend these capabilities to excited states calculated using the configuration interaction singles and time-dependent Hartree–Fock ansätze. We benchmark wall time, peak memory usage, and accuracy across three molecular families of varying chemical complexity, including systems of up to a thousand atoms. For ground-state simulations, analytical and AD gradients achieve near-identical GPU runtimes, while semi-numerical gradients are slower on GPU but remain competitive on CPU. For excited states, both analytical and custom AD approaches using implicit differentiation show similar performance and low memory requirements, whereas gradients with full AD are memory-limited. AD gradients match analytical ones in accuracy across all tested systems, aided by a quaternion-based diatomic frame rotation for two-center quantities that ensures smooth energy surfaces. Overall, automatic differentiation emerges as a practical alternative to analytical gradients in semiempirical quantum chemistry, offering high accuracy while allowing seamless integration in AI-driven workflows and popular packages, such as PyTorch and JAX. Our results provide actionable guidance for selecting optimal gradient strategies in large-scale ground- and excited-state molecular dynamics simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Light mesons within the basis light-front quantization framework

In this work, we study the light-unflavored mesons as relativistic bound states in the nonperturbative Hamiltonian formalism of the basis light-front quantization approach. The dynamics for the valence quarks of these mesons is specified by an effective Hamiltonian containing the one-gluon exchange interaction and the confining potentials both introduced in our previous work on heavy quarkonia, supplemented additionally by a pseudoscalar contact interaction. We diagonalize this Hamiltonian in our basis function representation to obtain the mass spectrum and the light-front wave functions (LFWFs). Based on these LFWFs, we then study the structure of these mesons by computing the electromagnetic form factors, the decay constants, the parton distribution amplitudes, and the parton distribution functions. Our results are comparable to those from experiments and other theoretical models.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Symplectic effective field theory for nuclear structure studies

Here, a Symplectic Effective Field Theory that unveils the observed emergence of symplectic symmetry in atomic nuclei is advanced. Specifically, starting from a simple extension of the harmonic-oscillator Lagrangian, an effective field theory applied against symplectic basis states is shown to yield a Hamiltonian system with one fitted parameter. The scale of the system can be determined self consistently as the ratio of the average volume of a nucleus assumed to be spherical to its volume as determined by the average number of oscillator quanta, which is stretched by the fact that the plane-wave solution satisfies the equations of motion at every order without the need for perturbative corrections. As an application of the theory, results for 20 Ne, 22 Ne and 22 Mg are presented that yield energy spectra, B(E2) values, and matter radii in good agreement with experimentally measured results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Hofstadter Topology: Noncrystalline Topological Materials at High Flux

he Hofstadter problem is the lattice analog of the quantum Hall effect and is the paradigmatic example of topology induced by an applied magnetic field. Conventionally, the Hofstadter problem involves adding ~10 4 T magnetic fields to a trivial band structure. In this work, we show that when a magnetic field is added to an initially topological band structure, a wealth of possible phases emerges. Remarkably, we find topological phases that cannot be realized in any crystalline insulators. We prove that threading magnetic flux through a Hamiltonian with a nonzero Chern number or mirror Chern number enforces a phase transition at fixed filling and that a 2D Hamiltonian with a nontrivial Kane–Mele invariant can be classified as a 3D topological insulator (TI) or 3D weak TI phase in periodic flux. We then study fragile topology protected by the product of twofold rotation and time reversal and show that there exists a higher order TI phase where corner modes are pumped by flux. We show that a model of twisted bilayer graphene realizes this phase. Our results rely primarily on the magnetic translation group that exists at rational values of the flux. The advent of Moiré lattices renders our work relevant experimentally. Due to the enlarged Moiré unit cell, it is possible for laboratory-strength fields to reach one flux per plaquette and allow access to our proposed Hofstadter topological phase.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A Game-Theoretic Quantum Algorithm for Solving Magic Squares

Variational quantum algorithms (VQAs) offer a promising near-term approach to finding optimal quantum strategies for playing non-local games. These games test quantum correlations beyond classical limits and enable entanglement verification. In this work, we present a variational framework for the Magic Square Game (MSG), a two-player non-local game with perfect quantum advantage. We construct a value Hamiltonian that encodes the game’s parity and consistency constraints, then optimize parameterize quantum circuits to minimize this cost. Our approach build on the stabilizer formalism, leverages commutation structure for circuit design, and is hardware-efficient. Compared to existing work, our contribution emphasizes algebraic structure an interpretability. We validate our method through numerical experiments and outline generalizations to larger games.

Chehade, Sarah [ORNL]↗
NASA NTRS1980

Central configurations and hyperbolic-elliptic motion in the three-body problem

A refined classification of motion for the planar three-body problem with zero-sum total energy is presented. The structure and dimensions of the sets of initial conditions leading to parabolic expansion or hyperbolic-elliptic motion are found. Attention is given to the use of the Hamiltonian of the system and to the two- and three-dimensional problem. It is verified that the new coordinates of position and linear momentum approaches limits as t (time) approaches infinity, and that these limits constitute equilibrium solutions to the three-body problem representing control configurations.

Hulkower, N. D.↗
NASA NTRS1985

Infrared and far-infrared laser magnetic resonance spectroscopy of the GeH radical - Determination of ground state parameters

The GeH radical has been detected in its ground 2 Pi state in the gas phase reaction of fluorine atoms with GeH4 by laser magnetic resonance techniques. Rotational transitions within both 2 Pi 1/2 and 2 Pi 3/2 manifolds have been observed at far-infrared wavelengths and rotational transitions between the two fine structure components have been detected at infrared wavelengths (10 microns). Signals have been observed for all five naturally occurring isotopes of germanium. Nuclear hyperfine structure for H-1 and Ge-73 has also been observed. The data for the dominant isotope (/Ge-74/H) have been fitted to within experimental error by an effective Hamiltonian to give a set of molecular parameters for the X 2 Pi state which is very nearly complete. In addition, the dipole moment of GeH in its ground state has been estimated from the relative intensities of electric and magnetic dipole transitions in the 10 micron spectrum to be 1.24(+ or - 0.10) D.

Brown, J. M.↗
NASA NTRS2000

On the Computational Capabilities of Physical Systems: The Impossibility of Infallible Computation - Part 1

In this first of two papers, strong limits on the accuracy of physical computation are established. First it is proven that there cannot be a physical computer C to which one can pose any and all computational tasks concerning the physical universe. Next it is proven that no physical computer C can correctly carry out any computational task in the subset of such tasks that can be posed to C. This result holds whether the computational tasks concern a system that is physically isolated from C, or instead concern a system that is coupled to C. As a particular example, this result means that there cannot be a physical computer that can, for any physical system external to that computer, take the specification of that external system's state as input and then correctly predict its future state before that future state actually occurs; one cannot build a physical computer that can be assured of correctly 'processing information faster than the universe does'. The results also mean that there cannot exist an infallible, general-purpose observation apparatus, and that there cannot be an infallible, general-purpose control apparatus. These results do not rely on systems that are infinite, and/or non-classical, and/or obey chaotic dynamics. They also hold even if one uses an infinitely fast, infinitely dense computer, with computational powers greater than that of a Turing Machine. This generality is a direct consequence of the fact that a novel definition of computation - a definition of 'physical computation' - is needed to address the issues considered in these papers. While this definition does not fit into the traditional Chomsky hierarchy, the mathematical structure and impossibility results associated with it have parallels in the mathematics of the Chomsky hierarchy. The second in this pair of papers presents a preliminary exploration of some of this mathematical structure, including in particular that of prediction complexity, which is a 'physical computation analogue' of algorithmic information complexity. It is proven in that second paper that either the Hamiltonian of our universe proscribes a certain type of computation, or prediction complexity is unique (unlike algorithmic information complexity), in that there is one and only version of it that can be applicable throughout our universe.

Wolpert, David H.↗
DOE OSTI2022

$O(N)$ ab initio calculation scheme for large-scale moiré structures

Here we present a two-step method specifically tailored for band structure calculation of the small-angle moiré-pattern materials which contain tens of thousands of atoms in a unit cell. In the first step, the self-consistent field calculation for the ground state is performed with the O(N) Krylov subspace method implemented in openmx. Second, the crystal momentum-dependent Bloch Hamiltonian and overlap matrix are constructed from the results obtained in the first step and only a small number of eigenvalues near the Fermi energy are solved with shift-invert and Lanczos techniques. By systematically tuning two key parameters, the cutoff radius for electron hopping interaction and the dimension of the Krylov subspace, we obtained the band structures for both rigid and corrugated twisted bilayer graphene structures down to the first magic angle (θ = 1.08°) with high enough accuracy at affordable costs. The band structures are in good agreement with those from tight-binding models, continuum models, plane-wave pseudopotential based ab initio calculations, and experimental observations. This method is also shown to be efficient in twisted double-bilayer graphene and bilayer WSe 2 . We think this two-step method can play a crucial role in other twisted two-dimensional materials, especially those with much more complex band structure and where the effective model is hard to construct.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Spin and charge excitations in the correlated multiband metal Ca 3 Ru 2 O 7

We use Ru $L_3$-edge resonant inelastic x-ray scattering to study the full range of excitations in Ca 3 Ru 2 O 7 from meV-scale magnetic dynamics through to the eV-scale interband transitions. This bilayer 4d-electron correlated metal expresses a rich phase diagram, displaying long-range magnetic order below 56 K followed by a concomitant structural, magnetic, and electronic transition at 48 K. In the low-temperature phase, we observe a magnetic excitation with a bandwidth of ~30 meV and a gap of ~8 meV at the zone center, in excellent agreement with inelastic neutron scattering data. The dispersion can be modeled using a Heisenberg Hamiltonian for a bilayer S = 1 system with single-ion anisotropy terms. At a higher energy loss, dd-type excitations show heavy damping in the presence of itinerant electrons, giving rise to a fluorescencelike signal appearing between the $t_{2g}$ and $e_g$ bands. At the same time, we observe a resonance originating from localized $t_{2g}$ excitations, in analogy to the structurally related Mott insulator Ca 2 RuO 4 . But whereas Ca 2 RuO 4 shows sharp separate spin-orbit excitations and Hund’s-rule driven spin-state transitions, here we identify only a single broad asymmetric feature. These results indicate that local intraionic interactions underlie the correlated physics in Ca 3 Ru 2 O 7 , even as the excitations become strongly mixed in the presence of itinerant electrons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Quasiparticle self-consistent $GW$ energy band calculations for $\mathrm{Ge_3N_4}$ phases

Quasiparticle self-consistent GW (G Green's function, W screened Coulomb interaction) band structure calculations are presented for the α, β, and γ phases of Ge 3 N 4 . The GW corrections to the gap are substantial and the gaps are found to be 3.85, 3.86, and 3.56 eV for α, β, γ respectively, at the experimental lattice constants. Only the β phase has a direct gap. The α and β phases, which are closely related to each other in crystal structure, are consequently also found to have rather similar band structures. Nonetheless, some significant differences are found near the valence band maximum, which are related to the different interlayer interactions in the c direction. In the cubic spinel phase, the conduction band minima of s and p character are found close to each other. Effective masses are calculated for the relevant valence and conduction band edges and for the cubic case analyzed in terms of the Kohn-Luttinger effective Hamiltonian. Finally, the optical response functions from direct interband transitions are calculated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Transverse structure of the pion beyond leading twist with basis light-front quantization

We investigate the twist-3transverse-momentum-dependent parton distribution functions (TMDs) of the pion with basis light-front quantization. The twist-3 TMDs are not independent and can be decomposed into twist-2and genuine twist-3 terms from the equations of motion (EOM). We compute the TMDs from the resulting light-front wave functions obtained by diagonalizing the light-front QCD Hamiltonian, determined for pion’s constituent quark-antiquark and quark-antiquark-gluon Fock sectors, with three-dimensional confinement. We also obtain the twist-3 parton distribution functions (PDFs) and show that they preserve the sum rule, which affirms the robustness of our approach. This is the first time that theoretical predictions are made for subleading twist structures of the pion containing interference terms between two light-front Fock sectors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗