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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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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Bypassing the Energy Functional in Density Functional Theory: Direct Calculation of Electronic Energies from Conditional Probability Densities

Density functional calculations can fail for want of an accurate exchange-correlation approximation. The energy can instead be extracted from a sequence of density functional calculations of conditional probabilities (CP DFT). Simple CP approximations yield usefully accurate results for two-electron ions, the hydrogen dimer, and the uniform gas at all temperatures. CP DFT has no self-interaction error for one electron, and correctly dissociates H2, both major challenges. For warm dense matter, classical CP DFT calculations can overcome the convergence problems of Kohn-Sham DFT.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Origin of Insulating Ferromagnetism in Iron Oxychalcogenide Ce 2 O 2 FeSe 2

An insulating ferromagnetic (FM) phase exists in the quasi-one-dimensional iron oxychalcogenide Ce 2 O 2 FeSe 2 , but its origin is unknown. To understand the FM mechanism, here a systematic investigation of this material is provided, analyzing the competition between ferromagnetic and antiferromagnetic tendencies and the interplay of hoppings, Coulomb interactions, Hund’s coupling, and crystal-field splittings. Overall, our intuitive analysis based on second-order perturbation theory shows that large entanglements between doubly occupied and half filled orbitals play a key role in stabilizing the FM order in Ce 2 O 2 FeSe 2 . In addition, via many-body computational techniques applied to a multiorbital Hubbard model, the phase diagram confirms the proposed FM mechanism.

1-dimensional spin chains↗
DOE OSTI2020

Two-loop radiative jet function for exclusive B-meson and Higgs decays

The rare radiative B -meson decay \( {B}^{-}\to \gamma {\mathrm{\ell}}^{-}\overline{v} \) and the radiative Higgs-boson decay h → γγ mediated by light-quark loops both receive large logarithmic corrections in QCD, which can be resummed using factorization theorems derived in soft-collinear effective theory. In these factorization theorems the same radiative jet function appears, which is a central object in the study of factorization beyond the leading order in scale ratios. We calculate this function at two-loop order both in momentum space and in a dual space, where its renormalization-group evolution takes on a simpler form. We also derive the two-loop anomalous dimension of the jet function and present the exact solution to its evolution equation at two-loop order. Another important outcome of our analysis is the explicit form of the two-loop anomalous dimension of the B -meson light-cone distribution amplitude in momentum space.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Strong Correlation DMRG and DFT

This project developed new ways to improve computer simulations of materials where electrons interact strongly with each other, a challenge for today’s most widely used method, density functional theory (DFT). We used an exact numerical method, the density matrix renormalization group (DMRG), to create highly accurate reference results for simple model systems, and used these to test DFT, prove when it will converge, and even train machine-learned functionals. We also invented new kinds of localized basis functions (“gausslets” and “multi-sliced gausslets”) and a “sliced-basis” approach that make high-accuracy simulations faster and more practical. These methods were applied to extended hydrogen systems, enabling the direct derivation of accurate low-energy models from first-principles calculations. We also introduced a new formalism, Conditional-Probability DFT, which could bypass traditional approximations. The tools and results from this work, including open-source software releases, will help scientists design and understand complex quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

c -functions in higher-derivative flows across dimensions

In the context of gravitational theories describing renormalization group flows across dimensions via AdS/CFT, we study the role of higher-derivative corrections to Einstein gravity. We use the Null Energy Condition to derive monotonicity properties of candidate holographic central charges formed by combinations of metric functions. We also implement an entropic approach to the characterization of the four-derivative flows using the Jacobson-Myers functional and demonstrate, under reasonable conditions, monotonicity of certain terms in the entanglement entropy via the appropriate generalization of the Ryu-Takayanagi prescription. In particular, we show that any flow from a higher dimensional theory to a holographic CFT 2 satisfies a type of monotonicity. We also uncover direct relations between NEC-motivated and entropic central charges.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

3D Heisenberg universality in the van der Waals antiferromagnet NiPS 3

Van der Waals (vdW) magnetic materials are comprised of layers of atomically thin sheets, making them ideal platforms for studying magnetism at the two-dimensional (2D) limit. These materials are at the center of a host of novel types of experiments, however, there are notably few pathways to directly probe their magnetic structure. We confirm the magnetic order within a single crystal of NiPS 3 and show it can be accessed with resonant elastic X-ray diffraction along the edge of the vdW planes in a carefully grown crystal by detecting structurally forbidden resonant magnetic X-ray scattering. We find the magnetic order parameter has a critical exponent of β ~ 0.36, indicating that the magnetism of these vdW crystals is more adequately characterized by the three-dimensional (3D) Heisenberg universality class. We verify these findings with first-principles density functional theory, Monte-Carlo simulations, and density matrix renormalization group calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Spectroscopic signatures of next-nearest-neighbor hopping in the charge and spin dynamics of doped one-dimensional antiferromagnets

In this work, we study the impact of next-nearest-neighbor (nnn) hopping on the low-energy collective excitations of strongly correlated doped antiferromagnetic cuprate spin chains. Specifically, we use exact diagonalization and the density matrix renormalization group method to study the single-particle spectral function, the dynamical spin and charge structure factors, and the Cu L-edge resonant inelastic x-ray scattering (RIXS) intensity of the doped t-t'-J model for a set of t' values. We find evidence for the breakdown of spin-charge separation as |t'| increases and identify its fingerprints in the dynamical response functions. The inclusion of nnn hopping couples the spinon and holon excitations, resulting in the formation of a spin-polaron, where a ferromagnetic spin polarization cloud dresses the doped carrier. The spin-polaron manifests itself as additional spectral weight in the dynamical correlation functions, which appear simultaneously in the spin- and charge-sensitive channels. We also demonstrate that RIXS can provide a unique view of the spin-polaron, due to its sensitivity to both the spin and charge degrees of freedom.

1D spin chains↗
DOE OSTI2022

Ferromagnetism and doublon localization in a Wannier-Hubbard chain

We derive a “Wannier-Hubbard” model consisting of an array of overlapping atomic orbitals interacting via a local Coulomb interaction. Transforming to an orthogonal Wannier basis set, the resulting Hamiltonian displays long-range hopping and interactions, with new terms such as correlated hopping and ferromagnetic direct exchange, among others. We numerically study the one-dimensional version of the model at half-filling using the density matrix renormalization group method, unveiling a rich phase diagram as a function of the interaction U and the overlap s with metallic and ferromagnetic phases separated by a ferrimagnetic region. Our results indicate a path toward understanding emergent phases under pressure and beyond standard model Hamiltonians.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Charge Radii Measurements of Exotic Tin Isotopes in the Proximity of 𝑁 =50 and 𝑁 =82

We report nuclear charge radii for the isotopes 104–134 Sn , measured using two different collinear laser spectroscopy techniques at ISOLDE-CERN. These measurements clarify the archlike trend in charge radii along the isotopic chain and reveal an odd-even staggering that is more pronounced near the 𝑁 =50 and 𝑁 =82 shell closures. The observed local trends are well described by both nuclear density functional theory and valence space in-medium similarity renormalization group calculations. Both theories predict appreciable contributions from beyond-mean-field correlations to the charge radii of the neutron-deficient tin isotopes. The models, however, fall short of reproducing the magnitude of the known 𝐵⁡(𝐸⁢2) transition probabilities, highlighting the remaining challenges in achieving a unified description of both ground-state properties and collective phenomena.

laser spectroscopy↗
DOE OSTI2025

Charge radii measurements of exotic tin isotopes in the proximity of $N=50$ and $N=82$

We report nuclear charge radii for the isotopes $^{104-134}$Sn, measured using two different collinear laser spectroscopy techniques at ISOLDE-CERN. These measurements clarify the archlike trend in charge radii along the isotopic chain and reveal an odd-even staggering that is more pronounced near the $N=50$ and $N=82$ shell closures. The observed local trends are well described by both nuclear density functional theory and valence space in-medium similarity renormalization group calculations. Both theories predict appreciable contributions from beyond-mean-field correlations to the charge radii of the neutron-deficient tin isotopes. The models fall short, however, of reproducing the magnitude of the known $B(E2)$ transition probabilities, highlighting the remaining challenges in achieving a unified description of both ground-state properties and collective phenomena.

FOS: Physical sciences↗
DOE OSTI2022

237 Np Mössbauer Isomer Shifts: A Lesson About the Balance of Static and Dynamic Electron Correlation in Heavy Element Complexes

A large set of neptunium compounds with different oxidation states (III to VII) was assembled to study the Mössbauer isomer shift by wave function calculations and better understand covalency in f-elements complexes. The contact density approach was used to calculate the isomer shift using complete active space self-consistent field (CASSCF) multiconfiguration wave functions, as well as matrix product states [from Density Matrix Renormalization Group (DMRG) algorithms] for large active spaces. Dynamic correlation effects for the isomer shifts were treated via CASPT2 energy derivatives with respect to the nuclear radius. The CASSCF calculations appear to produce different orbital overlocalization errors for low and high Np oxidation states. For compounds with low Np oxidation numbers, the errors can be attributed to the overlocalization of the 5f orbitals. For the compounds with high Np oxidation numbers, the main errors arise from an overlocalization of ligand orbitals and concomitant to weak donation bonding. Attempts to mitigate the overlocalization errors with large active spaces using DMRG were only partially successful, showing that explicit treatment of dynamic correlation is necessary for accurate predictions of Mössbauer isomer shifts. The CASPT2 calculations perform very satisfactorily. For a subset of Np compounds, both static and dynamic correlation effects were substantial. Furthermore, a rational active space selection based on orbital entanglement diagrams proved beneficial for determining the optimal reference wave function.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Nuclear Theory from First Principles to Forefront Experiments (Final Report for DE-SC0018638)

The Lee research group is a part of the Nuclear Lattice Effective Field Theory Collaboration, which has developed and performed ab initio lattice simulations of nuclear structure, scattering, reactions, and many-body systems. The other senior members of the collaboration include Ulf-G. Meißner at Bonn/Julich, Evgeny Epelbaum and Hermann Krebs at Bochum, Timo Lahde and Thomas Luu at Julich, and Gautam Rupak at Mississippi State. Our letter “Ab initio alpha-alpha scattering” was featured in a Nature News and Views article. Another letter “Nuclear binding near a quantum phase transition” was highlighted in a Viewpoint article in the online APS journal Physics as well as a news article in the IOP publication Physics World (September 21, 2016). Our letter “Eigenvector continuation with subspace learning” was also highlighted a Synopsis article in Physics. There are many promising ab initio approaches being used to calculate the properties of few-and many-nucleon systems. This includes the no-core shell model, symmetry-adapted no-core shell model quantum Monte Carlo, auxiliary-field diffusion Monte Carlo, self-consistent Green’s functions, many-body perturbation theory, in-medium similarity renormalization group, and coupled cluster methods. Lattice effective field theory is another ab initio approach which combines the framework of effective field theory with lattice Monte Carlo methods to allow favorable scaling from few- to many-body systems. Perhaps the most important aspect of lattice effective field theory is that its strengths and weaknesses are orthogonal to that of other ab initio methods. For example, lattice effective field theory has little difficulty in probing cluster structures and collectivity, while such features are much more difficult using other methods. Furthermore it can be used to compute superfluid condensate fractions as well as the phase diagram of strongly matter and the density and temperature dependence of clustering. Lattice effective field theory was first used in simulations of infinite nuclear matter and infinite neutron matter with pions and without pions. In addition to the efforts by our collaboration, there have been recent efforts by other groups as well.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

CFT and lattice correlators near an RG domain wall between minimal models

Conformal interfaces separating two conformal field theories (CFTs) provide maps between different CFTs, and naturally exist in nature as domain walls between different phases. One particularly interesting construction of a conformal interface is the renormalization group (RG) domain wall between CFTs. For a given Virasoro minimal model \mathcal{M}_{k+3,k+2} ℳ k + 3 , k + 2 , an RG domain wall can be generated by a specific deformation which triggers an RG flow towards its adjacent Virasoro minimal model \mathcal{M}_{k+2,k+1} ℳ k + 2 , k + 1 with the deformation turned on over part of the space. An algebraic construction of this domain wall was proposed by Gaiotto in [J. High Energy Phys. 12, 103 (2012)]. In this paper, we will provide a study of this RG domain wall for the minimal case k=2 k = 2 , which can be thought of as a nonperturbative check of the construction. In this case the wall is separating the Tricritical Ising Model (TIM) CFT and the Ising Model (IM) CFT. We will check the analytical results of correlation functions from the RG brane construction with the numerical density matrix renormalization group (DMRG) calculation using a lattice model proposed in [arXiv.1206.1332, Science 344, 280 (2014)], and find a perfect agreement. We comment on possible experimental realizations of this RG domain wall.

Cogburn, Cameron V.↗
DOE OSTI2020

Exploring Hilbert space on a budget: Novel benchmark set and performance metric for testing electronic structure methods in the regime of strong correlation

This work explores the ability of classical electronic structure methods to efficiently represent (compress) the information content of full configuration interaction (FCI) wave functions. We introduce a benchmark set of four hydrogen model systems of different dimensionalities and distinctive electronic structures: a 1D chain, a 1D ring, a 2D triangular lattice, and a 3D close-packed pyramid. To assess the ability of a computational method to produce accurate and compact wave functions, we introduce the accuracy volume, a metric that measures the number of variational parameters necessary to achieve a target energy error. Using this metric and the hydrogen models, we examine the performance of three classical deterministic methods: (i) selected configuration interaction (sCI) realized both via an a posteriori (ap-sCI) and variational selection of the most important determinants, (ii) an a posteriori singular value decomposition (SVD) of the FCI tensor (SVD-FCI), and (iii) the matrix product state representation obtained via the density matrix renormalization group (DMRG). We find that the DMRG generally gives the most efficient wave function representation for all systems, particularly in the 1D chain with a localized basis. For the 2D and 3D systems, all methods (except DMRG) perform best with a delocalized basis, and the efficiency of sCI and SVD-FCI is closer to that of DMRG. For larger analogs of the models, the DMRG consistently requires the fewest parameters but still scales exponentially in 2D and 3D systems, and the performance of SVD-FCI is essentially equivalent to that of ap-sCI.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Variations in the charge radii of indium isotopes between 𝑁=52 and 82

Measurements of the 5⁢𝑝 2 𝑃 3/2 → 9⁢𝑠 2 𝑆 1/2 and 5⁢𝑝 2 𝑃 1/2 → 8⁢𝑠 2 𝑆 1/2 transitions in the indium atom, combined with new atomic physics calculations, were used to extract the changes in mean-square nuclear charge radii, 𝛿⁡⟨𝑟 2 ⟩, of the indium (𝑍 = 49) isotopes 101–111 In , 113–123 In , and 125–131 In . With a proton hole in the closed nuclear shell of 𝑍 = 50, indium provides a detailed study of the effect of unpaired nucleons adjacent to the proton-shell closure, allowing investigation into the charge radii for isotopes between the two major neutron-shell closures at 𝑁 = 50 and 𝑁 = 82. A study of the variations in charge radii between neighboring isotopes with neutron number (the ‘odd-even staggering') is presented and provides further insight and challenges for the theoretical description of the size of proton-hole nuclei. Two nuclear theories, density functional theory and the valence-space in-medium similarity renormalization group method, were employed to interpret the data. The new information obtained in this work provides valuable insights into the successes and shortcomings of the theoretical approaches employed.

ab initio calculations↗
DOE OSTI2026

Band-mixing effects in one-dimensional charge transfer insulators

The low-energy properties of transition metal oxides (TMOs) are governed by the electrons occupying strongly correlated $d$-orbitals that are hybridized with surrounding ligand oxygen $p$ orbitals to varying degrees. Their physics is thus established by a complex interplay between the transition-metal (TM)-ligand hopping $t$, charge transfer energy $\Delta_\mathrm{CT}$, and on-site TM Hubbard repulsion $U$. Here, we study the spectral properties of a one-dimensional (1D) analog of such a $pd$ system, with alternating TM $d$ and ligand anion $p$ orbitals situated along a chain. Using the density matrix renormalization group method, we study the model's single-particle spectral function, x-ray absorption spectrum, and dynamical spin structure factor as a function of $\Delta_\mathrm{CT}$ and $U$. In particular, we present results spanning from the Mott insulating ($\Delta_\mathrm{CT} > U$) to negative charge transfer regime $\Delta_\mathrm{CT} < 0$ to gain a better understanding of the ground and momentum-resolved excited state properties of these different regimes. Our results can guide new studies on TMOs that seek to situate them within the Mott-Hubbard/charge transfer insulator classification scheme.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Many-Body Effects in FeN4 Center Embedded in Graphene

We introduce a computational approach to study porphyrin-like transition metal complexes, bridging density functional theory and exact many-body techniques, such as the density matrix renormalization group (DMRG). We first derive a multi-orbital Anderson impurity Hamiltonian starting from first principles considerations that qualitatively reproduce generalized gradient approximation (GGA)+U results when ignoring inter-orbital Coulomb repulsion U ′ and Hund exchange J. An exact canonical transformation is used to reduce the dimensionality of the problem and make it amenable to DMRG calculations, including all many-body terms (both intra- and inter-orbital), which are treated in a numerically exact way. We apply this technique to FeN 4 centers in graphene and show that the inclusion of these terms has dramatic effects: as the iron orbitals become single occupied due to the Coulomb repulsion, the inter-orbital interaction further reduces the occupation, yielding a non-monotonic behavior of the magnetic moment as a function of the interactions, with maximum polarization only in a small window at intermediate values of the parameters. Furthermore, U ′ changes the relative position of the peaks in the density of states, particularly on the iron d z 2 orbital, which is expected to affect the binding of ligands greatly.

36 MATERIALS SCIENCE↗