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At least 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Tetraquarks made of sufficiently unequal-mass heavy quarks are bound in QCD

Tetraquarks, bound states composed of two quarks and two antiquarks, have been the subject of intense study but are challenging to understand from first principles. We apply variational and Green’s function Monte Carlo methods to compute tetraquark ground-state energies in potential nonrelativistic QCD using a wide range of color and spatial wave functions. We find no evidence for bound tetraquarks composed of equal-mass quarks and antiquarks. Conversely, we find clear evidence for the existence of bound tetraquarks for sufficiently unequal quark/antiquark mass ratios at all overall mass scales where our effective theory results are applicable. We predict the critical mass ratios for bound state formation and study tetraquark bound states’ spatial and color structure at leading order and next-to-leading order in potential nonrelativistic QCD. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Mixed excitonic nature in water-oxidized BiVO 4 surfaces with defects

BiVO 4 is a promising photocatalyst for efficient water oxidation, with surface reactivity determined by the structure of active catalytic sites. Surface oxidation in the presence of oxygen vacancies induces electron localization, suggesting an atomistic route to improve the charge transfer efficiency within the catalytic cycle. In this paper, we study the effect of oxygen vacancies on the electronic and optical properties at BiVO 4 surfaces upon water oxidation. We use density functional theory and many-body perturbation theory to explore the change in the electronic and quasiparticle energy levels and to evaluate the electron-hole coupling as a function of the underlying structure. Further we show that while the presence of defects alters the atomic structure and largely modifies the wave-function nature, leading to defect-localized states at the quasiparticle gap region, the optical excitations remain largely unchanged due to the substantial hybridization of defect and nondefect electron-hole transitions. Our findings suggest that defect-induced surface oxidation supports improved electron transport, both through bound and tunable electronic states and via a mixed nature of the optical transitions, expected to reduce electron-hole defect trapping.

36 MATERIALS SCIENCE↗
NASA NTRS2017

The Failure of Correlation to Describe Out-of-Plane Carbon=Carbon Bending

Carbon-carbon multiply bonded systems are improperly described with standard correlation methods and basis sets. For computations of vibrational modes, the out-of- plane bends can be reported as imaginary at worst or simply too low at best. Utilizing the simplest of aromatic structures (cyclopropenylidene) and various levels of theory, this work diagnoses this known behavior for the first time. A combined 1-particle and n-particle basis set effect conspire to produce these non-physical results. When moving from sp2 to sp3 hybridization in the carbon atoms, the larger number of basis functions overcorrects the energy. This is exacerbated by correlation methods. These allow for occupation of the π and π∗ orbitals in the expanded wave function that combine with the hydrogen s orbitals. As a result, the improperly described space can be further and non-physically stabilized by post-Hartree-Fock correlation. This represents a fundamental problem with at least Hartree-Fock based methods of all flavors in describing carbon. Beyond being a flaw in quantum chemical theory, other repercussions will be present in computations regarding spectroscopy as well as energy and environmental studies where highly-accurate hydrocabon vibrational transitions or thermochemical data are needed.

Fortenberry, Ryan C.↗
NASA NTRS2012

P-Wave Electron-Hydrogen Scattering

A variational wave function incorporating short range correlations via Hylleraas type functions plus long-range polarization terms of the polarized orbital type but with smooth cut-off factors has been used to calculate P-wave phase shifts for electron-hydrogen scattering. This approach gives the direct r(exp -4) potential and a non-local optical potential which is definite. The resulting phase shifts have rigorous lower bounds and the convergence is much faster than those obtained without the modification of the target function. Final results will be presented at the conference.

Bhtia, Anand↗
DOE OSTI2023

Mass of a weakly measured photon

Bohmian mechanics has garnered significant attention as an interpretation of quantum theory since the paradigmatic experiments which inferred the average trajectories of photons in the nonrelativistic regime. These experiments were largely motivated by Wiseman's formulation of Bohmian mechanics, which grounded these trajectories in weak measurements. Recently, Wiseman's framework was extended to the relativistic regime by expressing the velocity field of single photons in terms of weak values of the photon energy and momentum. Here, we propose an operational, weak value-based definition for the Bohmian “local mass” of relativistic single particles. For relativistic wave functions satisfying the scalar Klein-Gordon equation, this mass coincides with the effective mass defined by de Broglie in his relativistic pilot-wave theory, a quantity closely connected with the quantum potential that is responsible for Bohmian trajectory self-bending and the anomalous photoelectric effect. Here, we demonstrate the relationship between the photon trajectories and the mass in an interferometric setup.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1974

Annihilation during positron-hydrogen collisions

Using the precision s- and p-wave elastic-scattering wave functions obtained previously, we have calculated the annihilation rate for positrons colliding with hydrogen atoms below the positronium-formation threshold. The s-wave results agree well with those of Humberston, while the p-wave results, which are new, contribute about 20% of the total at the higher energies.

Bhatia, A. K.↗
DOE OSTI2022

Spinor $GW$ Bethe-Salpeter calculations in BerkeleyGW: Implementation, symmetries, benchmarking, and performance

Computing the GW quasiparticle band structure and Bethe-Salpeter equation (BSE) absorption spectra for materials with spin-orbit coupling have commonly been done by treating GW corrections and spin-orbit coupling (SOC) as separate perturbations to density-functional theory. However, accurate treatment of materials with strong spin-orbit coupling (such as many topological materials of recent interest, and thermoelectrics) often requires a nonperturbative approach using spinor wave functions in the Kohn-Sham equation and GW/BSE. Such calculations have only recently become available, in particular for the BSE. Here, we have implemented this approach in the plane-wave pseudopotential GW/BSE code BerkeleyGW, which is highly parallelized and widely used in the electronic-structure community. We present reference results for quasiparticle band structures and optical absorption spectra of solids with different strengths of spin-orbit coupling, including Si, Ge, GaAs, GaSb, CdSe, Au, and Bi 2 Se 3 . The calculated quasiparticle band gaps of these systems are found to agree with experiment to within a few tens of meV. SOC splittings are found to be generally in better agreement with experiment, including quasiparticle corrections to band energies. The absorption spectrum of GaAs is not significantly impacted by the inclusion of spin-orbit coupling due to its relatively small value (0.2 eV) in the Λ direction, while the absorption spectrum of GaSb calculated with the spinor GW/BSE captures the large spin-orbit splitting of peaks in the spectrum. For the prototypical topological insulator Bi 2 Se 3 , we find a drastic change in the low-energy band structure compared to that of DFT, with the spinorial treatment of the GW approximation correctly capturing the parabolic nature of the valence and conduction bands after including off-diagonal self-energy matrix elements. We present the detailed methodology, approach to spatial symmetries for spinors, comparison against other codes, and performance compared to spinless GW/BSE calculations and perturbative approaches to SOC. This work aims to spur further development of spinor GW/BSE methodology in excited-state research software and enables a more accurate and detailed exploration of electronic and optical properties of materials containing elements with large atomic numbers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1990

A time-dependent wave packet approach to atom-diatom reactive collision probabilities - Theory and application to the H + H2(J = 0) system

This paper describes a new approach to the study of atom-diatom reactive collisions in three dimensions employing wave packets and the time-dependent Schroedinger equation. The method uses a projection operator approach to couple the inelastic and reactive portions of the total wave function and optical potentials to circumvent the necessity of using product arrangement coordinates. Reactive transition probabilities are calculated from the state resolved flux of the wave packet as it leaves the interaction region in the direction of the reactive arrangement channel. The present approach is used to obtain such vibrationally resolved probabilities for the three-dimensional H + H2 (J = 0) hydrogen exchange reaction, using a body-fixed system of coordinates.

Neuhauser, Daniel↗
NASA NTRS2001

Which nanowire couples better electrically to a metal contact: Armchair or zigzag nanotube?

The fundamental question of how chirality affects tile electronic coupling of a nanotube to metal contacts is important for tile application of nanotubes as nanowires. We show that metallic-zigzag nanotubes are superior to armchair nanotubes as nanowires, by modeling the metal-nanotube interface. More specifically, we show that as a function of coupling strength, the total electron transmission of armchair nanotubes increases and tends to be pinned close to unity for a metal with Fermi wave vector close to that of gold. In contrast, the transmission probability of zigzag nanotubes increases to the maximum possible value of two. The origin of these effects lies in the details of the wave function, which is explained.

Anantram, M. P.↗
DOE OSTI2026

Custom-trained Machine-learning Interatomic Potentials: ZnCl2 Aqueous Solution

This dataset was generated using an iterative active-learning strategy implemented in the ArcaNN software package (https://github.com/arcann-chem/arcann_training) to train machine-learning interatomic potentials for aqueous ZnCl2 solutions. Each active-learning cycle consisted of three stages: training, exploration, and labeling. The initial training set combined configurations generated in this work from enhanced-sampling ab initio molecular dynamics simulations with configurations from a previously reported neural-network-potential study of aqueous ZnCl2. The enhanced-sampling ab initio molecular dynamics simulations involved Zn–Cl separation and the chloride coordination number around Zn²? as collective variables. These configurations served as the seed dataset. Subsequent active-learning cycles expanded the training set by identifying and labeling configurations that were poorly represented by the current models, thereby improving coverage of ion-association states and changes in local coordination and charge-state environments relevant to the solution free-energy landscape. For all selected configurations, single-point calculations of the total energies and atomic forces were performed within density functional theory using the CP2K Quickstep module. Reference calculations employed the revPBE-D3 and r2SCAN exchange-correlation functionals. Motivated by recent work on aqueous Zn²?, the main revPBE calculations omitted D3 dispersion contributions involving Zn²?, while retaining the D3 correction for water and chloride. For comparison, fully dispersion-corrected revPBE-D3 reference calculations were also performed, with D3 applied to all species, including Zn²?. Valence electrons were treated explicitly, while core electrons were represented using norm-conserving Goedecker–Teter–Hutter pseudopotentials. The wave functions were expanded using the mixed Gaussian-and-plane-wave scheme with TZV2P-MOLOPT basis sets for all elements and a 600 Ry auxiliary plane-wave cutoff for the electron density. Self-consistent-field convergence was accelerated using the orbital-transformation and Direct Inversion in the Iterative Subspace algorithms, with a convergence threshold of 10?6. All single-point calculations were performed in periodic orthorhombic cells. The CELL_REF keyword in CP2K was used to define a fixed reference cell with a box length of 25 Å. This treatment ensured a consistent reference for configurations extracted from NpT trajectories with fluctuating cell dimensions. The resulting DFT energies and atomic forces constitute the ground-truth labels used to train the MLIPs. The resulting MLIP was trained for aqueous ZnCl2 solutions spanning concentrations from 0 to 30 molal and a broad pH range, from strongly acidic to strongly basic conditions. Representative examples of configurations included in the MLIP training dataset are provided below. These include 1) Representative configurations from the dataset labeled at the revPBE-D3 level, with D3 dispersion interactions involving Zn2+ excluded (revPBE-wo-D3). 2) Representative configurations from the dataset labeled at the fully dispersion-corrected revPBE-D3 level, with D3 interactions applied to all species, including Zn2+ (revPBE-D3). 3) Representative configurations from the dataset labeled at the r2SCAN level of theory (r2SCAN).

Dinpajooh, Mohammadhasan [Pacific Northwest Nation↗
NASA NTRS1990

Complex-coordinate calculation of (1,3)P resonances in Ps(-) using Hylleraas functions

An accurate calculation for (1,3)P autodetaching resonances in Ps(-) has been carried out using the complex-rotation method, which has the advantage of giving resonance position and width at the same time. The wave function is of the Hylleraas type with an available number of terms up to 1140. One 1P and two 3P resonances below the n = 2 threshold and two 1P and two 3P resonances below the n = 3 threshold of the positronium atom. Resonance parameters are compared with those obtained from scattering and adiabatic calculations where available.

Bhatia, A. K.↗
DOE OSTI2022

Systematic Evaluation of Counterpoise Correction in Density Functional Theory

A widespread belief persists that the Boys–Bernardi function counterpoise (CP) procedure “overcorrects” supramolecular interaction energies for the effects of basis-set superposition error. To the extent that this is true for correlated wave function methods, it is usually an artifact of low-quality basis sets. The question has not been considered systematically in the context of density functional theory, however, where basis-set convergence is generally less problematic. We present a systematic assessment of the CP procedure for a representative set of functionals and basis sets, considering both benchmark data sets of small dimers and larger supramolecular complexes. The latter include layered composite polymers with ~150 atoms and ligand–protein models with ~300 atoms. Provided that CP correction is used, we find that intermolecular interaction energies of nearly complete-basis quality can be obtained using only double-ζ basis sets. Furthermore, this is less expensive as compared to triple-ζ basis sets without CP correction. CP-corrected interaction energies are less sensitive to the presence of diffuse basis functions as compared to uncorrected energies, which is important because diffuse functions are expensive and often numerically problematic for large systems. Our results upend the conventional wisdom that CP “overcorrects” for basis-set incompleteness. In small basis sets, CP correction is mandatory in order to demonstrate that the results do not rest on error cancellation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Real-Space Quantification of Exciton Localization in Acene Crystals Using Wannier Function Decomposition

Here, we introduce the Wannier function decomposition of excitons (WFDX) method to quantify exciton localization in solids within the ab initio Bethe-Salpeter equation framework. By decomposing each Bloch exciton wave function into products of single-particle electron and hole maximally localized Wannier functions, this real-space approach provides well-defined orbital- and spatial-resolved measures of both Frenkel and charge-transfer excitons at low computational cost. We apply WFDX to excitons in acene crystals, quantifying how the number of rings, the exciton spin state, and the center-of-mass momentum affect spatial localization. Additionally, we show how this real-space representation reflects structural nonsymmorphic symmetries that are hidden in standard reciprocal-space descriptions. We demonstrate how the WFDX framework can be used to efficiently interpolate exciton expansion coefficients in reciprocal-space and outline how it may facilitate evaluation of observables involving position operators, highlighting its potential as a general tool for both analyzing and computing excitonic properties in solids.

Tao, Zui [University of California, Berkeley, CA (↗
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 OSTI2020

Third-Order Møller–Plesset Theory Made More Useful? The Role of Density Functional Theory Orbitals

The practical utility of Møller–Plesset (MP) perturbation theory is severely constrained by the use of Hartree–Fock (HF) orbitals. It has recently been shown that the use of regularized orbital-optimized MP2 orbitals and scaling of MP3 energy could lead to a significant reduction in MP3 error. In this work, we examine whether density functional theory (DFT)-optimized orbitals can be similarly employed to improve the performance of MP theory at both the MP2 and MP3 levels. We find that the use of DFT orbitals leads to significantly improved performance for prediction of thermochemistry, barrier heights, noncovalent interactions, and dipole moments relative to the standard HF-based MP theory. Indeed, MP3 (with or without scaling) with DFT orbitals is found to surpass the accuracy of coupled-cluster singles and doubles (CCSD) for several data sets. We also found that the results are not particularly functional sensitive in most cases (although range-separated hybrid functionals with low delocalization error perform the best). As such, MP3 based on DFT orbitals thus appears to be an efficient, noniterative O(N 6 ) scaling wave-function approach for single-reference electronic structure computations. Scaled MP2 with DFT orbitals is also found to be quite accurate in many cases, although modern double hybrid functionals are likely to be considerably more accurate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Magnetic ground state and perturbations of the distorted kagome Ising metal TmAgGe

Here, we present the magnetic orders and excitations of the distorted kagome intermetallic magnet TmAgGe. Using neutron single crystal diffraction we identify the propagation vectors k = ($\frac{1}{2}$ 0 0) and k = (0 0 0) and determine the magnetic structures of the zero-field and magnetic field-induced phases for H along the $\mathcal{a}$ and [–110] crystal directions. We determine the experimental magnetic field- temperature (H, T)-phase diagram and reproduce it by Monte Carlo simulations of an effective spin exchange Hamiltonian for one distorted kagome layer. Our model includes a strong axial single-ion anisotropy and significantly smaller exchange couplings, which span up to the third-nearest neighbors within the layer. Single crystal inelastic neutron scattering (INS) measurements reveal an almost flat, only weakly dispersive mode around 7 meV that we use alongside bulk magnetization data to deduce the crystal-electric field (CEF) scheme for the Tm 3+ ions. Random phase approximation (RPA) calculations based on the determined CEF wave functions of the two lowest quasidoublets enable an estimation of the interlayer coupling that is compatible with the experimental INS spectra. No evidence for low-energy spin waves associated to the magnetic order was found, which is consistent with the strongly Ising nature of the ground state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Pion and kaon parton distribution functions from basis light front quantization and QCD evolution

We investigate the parton distribution functions (PDFs) of the pion and the kaon by combining quantum chromodynamics (QCD) evolution with the basis light front quantization. The initial PDFs result from the light front wave functions obtained by diagonalizing the effective Hamiltonian consisting of the holographic QCD confinement potential, a complementary longitudinal confinement potential, and the color-singlet Nambu–Jona-Lasinio interactions. The valence-quark PDF of the pion, after QCD evolution, is consistent with the result from the E-0615 experiment at Fermilab. Meanwhile, the pion structure function calculated from the PDFs agrees with the ZEUS and the H1 experiments at DESY-HERA for large x. Additionally, the ratio of the up quark PDF of the kaon to that of the pion is in agreement with the NA-003 experiment at CERN. Finally, we also present the cross section for the pion-nucleus induced Drell-Yan process with the obtained pion PDFs supplemented by the PDFs of the target nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Topological Doping and Superconductivity in Cuprates: An Experimental Perspective

Hole doping into a correlated antiferromagnet leads to topological stripe correlations, involving charge stripes that separate antiferromagnetic spin stripes of opposite phases. The topological spin stripe order causes the spin degrees of freedom within the charge stripes to feel a geometric frustration with their environment. In the case of cuprates, where the charge stripes have the character of a hole-doped two-leg spin ladder, with corresponding pairing correlations, anti-phase Josephson coupling across the spin stripes can lead to a pair-density-wave order in which the broken translation symmetry of the superconducting wave function is accommodated by pairs with finite momentum. This scenario is now experimentally verified by recently reported measurements on La2−xBaxCuO4 with x=1/8. While pair-density-wave order is not common as a cuprate ground state, it provides a basis for understanding the uniform d-wave order that is more typical in superconducting cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗