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Results for “Density functional perturbation theory”

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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Spin relaxation rate for heavy quarks in weakly coupled QCD plasma

We compute the relaxation rate of the spin density of heavy quarks in a perturbative QCD plasma to leading-log order in the coupling constant g. The spin relaxation rate Γ s in spin hydrodynamics is shown to be Γ s ~ g 4 log(1/g)T(T/M) 2 in the heavy-quark limit T/M $\ll$ 1, which is smaller than the relaxation rate of other non- hydrodynamic modes by additional powers of T/M. We demonstrate three different methods to evaluate the spin relaxation rate: 1) the Green-Kubo formula in the spin hydrodynamic regime, 2) the spin density correlation function in the strict hydrodynamic limit, and 3) quantum kinetic theory of the spin distribution function in momentum space. We highlight the interesting differences between these methods, while they are ultimately connected to each other by the underlying Ward-Takahashi identity for the non-conserved spin density.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Structure and Dynamics of Imidazolium in an Ionic Liquid-PEGDA Iongel via IR, 2D-IR, and NMR Spectroscopy

Fourier transform infrared (FTIR) absorption spectroscopy, ultrafast two-dimensional infrared (2D-IR) spectroscopy, nuclear magnetic resonance (NMR) spectroscopy, and density functional theory (DFT) calculations show that, in iongels composed of 1-ethyl-3-methylimidazolium bis(trifluoromethyl\-sulfonyl)imide ([C 2 C 1 Im][Tf 2 N]}) and cross-linked poly(ethylene glycol)diacrylate (cl-PEGDA), imidazolium cations solvate PEGDA chains in tight and loose complexes. H/D isotope substitution at the 2-position of the imidazolium ring simplifies the CH-stretching vibrational bands. Tight complexes are characterized by stronger, directional hydrogen bonding interactions between the 2-position of the imidazolium ring and the ethereal oxygens. The loose complexes resemble bulk ionic liquid (IL) non-specifically perturbed by the PEGDA chains.

ionic liquids, carbon dioxide, cross-linked PEGDA,↗
NASA NTRS1995

Theoretical Study of Fe(CO)n-

The structures and CO binding energies are computed for Fe(CO)n- using a hybrid density functional theory (DFT) approach. The structures and ground states can be explained in terms of maximizing the Fe to CO 2pi* donation and minimizing Fe-CO 5 sigma repulsion. The trends in the CO binding energies for Fe(CO)n- and the differences between the trends for Fe(CO)n- and Fe(CO)n are also explained. For Fe(CO)n-, the second, third, and fourth CO bonding energies are in good agreement with experiment, while the first is too small. The first CO binding is also too small using the coupled cluster singles and doubles approach including a perturbation estimate of the connected triple excitations.

Ricca, Alessandra↗
DOE OSTI2020

Transverse moments of TMD parton densities and ultraviolet divergences

In this report I review some open questions relating to the large transverse momentum divergences in transverse moments of transverse momentum dependent (TMD) parton correlation functions. I also explain, in an abbreviated and summarized form, recent work that shows that the resulting violations of a commonly used integral relation are not perturbatively suppressed. I argue that this implies a need for more precise definitions for the correlation functions used to describe transverse moments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1978

A magnetohydrodynamic theory for the lunar response to time variations in a spatially uniform ambient magnetic field

An analytic theory based on principles of magnetohydrodynamics is derived for interpreting the lunar magnetic response to magnetic field fluctuations in the lobes of the geomagnetic tail. Only the case of magnetic perturbations parallel to a spatially uniform ambient magnetic field is treated. The theoretical frequency-dependent MHD transfer function depends on both the lunar electrical conductivity profile and the Alfven speed of the tail lobe plasma. For circular frequencies much less than the Alfven speed/lunar radius, the MHD transfer function reduces to the vacuum transfer function, while at higher frequencies the finite propagation speed of magnetic disturbances affects the response. These characteristics of the MHD transfer function are in qualitative agreement with observation. A carefully selected set of magnetic field transient events could be used together with this theory to infer lunar electrical conductivity profiles and the tail lobe plasma density (via its dependence on the Alfven speed).

Hood, L. L.↗
NASA NTRS1985

Statistical mechanics of light elements at high pressure. VII - A perturbative free energy for arbitrary mixtures of H and He

A model free energy is presented which accurately represents results from 45 high-precision Monte Carlo calculations of the thermodynamics of hydrogen-helium mixtures at pressures of astrophysical and planetophysical interest. The free energy is calculated using free-electron perturbation theory (dielectric function theory), and is an extension of the expression given in an earlier paper in this series. However, it fits the Monte Carlo results more accurately, and is valid for the full range of compositions from pure hydrogen to pure helium. Using the new free energy, the phase diagram of mixtures of liquid metallic hydrogen and helium is calculated and compared with earlier results. Sample results for mixing volumes are also presented, and the new free energy expression is used to compute a theoretical Jovian adiabat and compare the adiabat with results from three-dimensional Thomas-Fermi-Dirac theory. The present theory gives slightly higher densities at pressures of about 10 megabars.

Hubbard, W. B.↗
DOE OSTI2023

Nonempirical Range-Separated Hybrid Functional with Spatially Dependent Screened Exchange

Electronic structure calculations based on density functional theory (DFT) have successfully predicted numerous ground-state properties of a variety of molecules and materials. However, exchange and correlation functionals currently used in the literature, including semilocal and hybrid functionals, are often inaccurate to describe the electronic properties of heterogeneous solids, especially systems composed of building blocks with large dielectric mismatch. Here, in this study, we present a dielectric-dependent range-separated hybrid functional, screened-exchange range-separated hybrid (SE-RSH), for the investigation of heterogeneous materials. We define a spatially dependent fraction of exact exchange inspired by the static Coulomb-hole and screened-exchange (COHSEX) approximation used in many-body perturbation theory, and we show that the proposed functional accurately predicts the electronic structure of several nonmetallic interfaces, three- and two-dimensional, pristine, and defective solids and nanoparticles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Field-Coupled Water Splitting with Metal-Free Donor–Acceptor Covalent Organic-Framework Junctions

Advancing metal-free electrocatalysts for hydrogen and oxygen evolution reactions (HER/OER) across acidic and alkaline media requires coordinated control of intermediate binding thermodynamics, interfacial charge delivery, and near-electrode transport dynamics. Here, we design amide-linked benzene–triazine covalent organic frameworks (BTA/TzTA-Hz COFs) and integrate them with carbon nanotubes (CNTs) to form COF–CNT junctions that establish a built-in interfacial electric field. Density functional theory (DFT) and electrostatic potential maps indicate complementary active motifs, with benzene-proximal fragments associated with HER and triazine-proximal motifs associated with OER. CNT integration shifts the contact-potential difference by ≈0.20 V, while operando electrochemical impedance spectroscopy suggests partially separable high-frequency junction-charging and lower-frequency Faradaic/transport responses. A 300 mT static magnetic field lowers the HER and OER overpotentials by tens of millivolts. Under anodic bias, the effective interfacial charging capacitance increases, and Mott–Schottky analysis shows an apparent ∼0.15 V flat-band shift with an essentially unchanged slope. Together, these observations are consistent with field-perturbed interfacial charging and altered bias partitioning. Field-dependent impedance and bubble imaging are consistent with magnetohydrodynamic convection that promotes bubble detachment and near-electrode mass transport for both half-reactions, and they reveal an OER-specific high-frequency perturbation under anodic bias. Under field, the heterostructure reaches an OER onset overpotential of ∼261 mV and requires an overpotential of 366 mV at 10 mA cm –2 in alkaline electrolyte. These results illustrate how reticular-framework chemistry, junction engineering, and both built-in and applied fields can program reactivity through interfacial electrostatics and near-electrode transport in organic-framework electrocatalysts.

Garcia-Enriquez, Lissette [Univ. of Texas at El Pa↗
DOE OSTI2020

A Generalized Variational Principle with Applications to Excited State Mean Field Theory

We present a generalization of the variational principle that is compatible with any Hamiltonian eigenstate that can be specified uniquely by a list of properties. This variational principle appears to be compatible with a wide range of electronic structure methods, including mean field theory, density functional theory, multireference theory, and quantum Monte Carlo. Like the standard variational principle, this generalized variational principle amounts to the optimization of a nonlinear function that, in the limit of an arbitrarily flexible wave function, has the desired Hamiltonian eigenstate as its global minimum. Unlike the standard variational principle, it can target excited states and select individual states in cases of degeneracy or near-degeneracy. As an initial demonstration of how this approach can be useful in practice, we employ it to improve the optimization efficiency of excited state mean field theory by an order of magnitude. With this improved optimization, we are able to demonstrate that the accuracy of the corresponding second-order perturbation theory rivals that of singles-and-doubles equation-of-motion coupled cluster in a substantially broader set of molecules than could be explored by our previous optimization methodology.

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

Importance of enforcing Hund’s rules in density functional theory calculations of rare earth magnetocrystalline anisotropy

Density functional theory (DFT) and its extensions, such as DFT+U and DFT+dynamical mean-field theory, are invaluable for studying magnetic properties in solids. However, rare-earth (R) materials remain challenging due to self-interaction errors and the lack of proper orbital polarization. We show how the orbital dependence of self-interaction error contradicts Hund’s rules and plagues magnetocrystalline anisotropy (MA) calculations, and how analyzing DFT states that respect Hund’s rules can mitigate this issue. We benchmark MA in RCo 5 , R 2 Fe 14 B, and RFe 12 , extending prior work on RMn 6 Sn 6 , achieving excellent agreement with experiments. Additionally, we illustrate a semi-analytical perturbation approach that treats crystal fields as a perturbation in the large spin-orbit coupling limit. Using Gd-4f crystal-field splitting, this method provides a microscopic understanding of MA and enables rapid screening of high-MA materials.

36 MATERIALS SCIENCE↗
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↗
NASA NTRS2005

Shock Waves in a Bose-Einstein Condensate

A paper presents a theoretical study of shock waves in a trapped Bose-Einstein condensate (BEC). The mathematical model of the BEC in this study is a nonlinear Schroedinger equation (NLSE) in which (1) the role of the wave function of a single particle in the traditional Schroedinger equation is played by a space- and time-dependent complex order parameter (x,t) proportional to the square root of the density of atoms and (2) the atoms engage in a repulsive interaction characterized by a potential proportional to | (x,t)|2. Equations that describe macroscopic perturbations of the BEC at zero temperature are derived from the NLSE and simplifying assumptions are made, leading to equations for the propagation of sound waves and the transformation of sound waves into shock waves. Equations for the speeds of shock waves and the relationships between jumps of velocity and density across shock fronts are derived. Similarities and differences between this theory and the classical theory of sound waves and shocks in ordinary gases are noted. The present theory is illustrated by solving the equations for the example of a shock wave propagating in a cigar-shaped BEC.

Kulikov, Igor↗
DOE OSTI2021

Machine learned features from density of states for accurate adsorption energy prediction

Materials databases generated by high-throughput computational screening, typically using density functional theory (DFT), have become valuable resources for discovering new heterogeneous catalysts, though the computational cost associated with generating them presents a crucial roadblock. Hence there is a significant demand for developing descriptors or features, in lieu of DFT, to accurately predict catalytic properties, such as adsorption energies. Here, we demonstrate an approach to predict energies using a convolutional neural network-based machine learning model to automatically obtain key features from the electronic density of states (DOS). The model, DOSnet, is evaluated for a diverse set of adsorbates and surfaces, yielding a mean absolute error on the order of 0.1 eV. In addition, DOSnet can provide physically meaningful predictions and insights by predicting responses to external perturbations to the electronic structure without additional DFT calculations, paving the way for the accelerated discovery of materials and catalysts by exploration of the electronic space.

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

Interplay between magnetism and band topology in the kagome magnets R Mn 6 Sn 6

Kagome-lattice magnets R Mn 6 Sn 6 recently emerged as a new platform to exploit the interplay between magnetism and topological electronic states. Some of the most exciting features of this family are the dramatic dependence of the easy magnetization direction on the rare-earth specie, despite other magnetic and electronic properties being essentially unchanged, and the kagome geometry of the Mn planes that in principle can generate flat bands and Dirac points; gapping of the Dirac points by spin-orbit coupling has been suggested recently to be responsible for the observed anomalous Hall response in the member TbMn 6 Sn 6 . In this paper, we address both issues with ab initio calculations. We have discovered the significant role played by higher-order crystal-field parameters and rare-earth magnetic anisotropy constants in these systems. Further, we demonstrate that the microscopic origin of rare-earth magnetic anisotropy can also be quantified and understood at various levels: ab initio, phenomenological, and analytical. In particular, using a simple and physically transparent analytical model based on perturbation theory, we are able to explain, with full quantitative agreement, the evolution of rare-earth magnetic anisotropy across the series. We analyze in detail the topological properties of Mn-dominated bands and demonstrate how they emerge from the multiorbital planar kagome model. We further show that, despite this fact, most of the topological features at the Brillouin zone corner K are strongly 3D and therefore cannot explain the observed quasi-2D anomalous Hall effect, while the most pronounced quasi-2D dispersion are too far removed from the Fermi level. By employing self-consistent calculations with ab initio many-body approaches, we demonstrate that the exchange-correlation effects beyond the density functional theory for itinerant Mn- d electrons do not significantly alter the obtained electronic and magnetic structure. Therefore, we conclude that, contrary to previous claims, the most pronounced 2D kagome-derived topological band features bear little relevance to transport in RMn 6 Sn 6 , albeit they may possibly be brought to focus by electron or hole doping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1975

Wave theory of turbulence in compressible media (acoustic theory of turbulence)

The generation and the transmission of sound in turbulent flows are treated as one of the several aspects of wave propagation in turbulence. Fluid fluctuations are decomposed into orthogonal Fourier components, with five interacting modes of wave propagation: two vorticity modes, one entropy mode, and two acoustic modes. Wave interactions, governed by the inhomogeneous and nonlinear terms of the perturbed Navier-Stokes equations, are modeled by random functions which give the rates of change of wave amplitudes equal to the averaged interaction terms. The statistical framework adopted is a quantum-like formulation in terms of complex distribution functions. The spatial probability distributions are given by the squares of the absolute values of the complex characteristic functions. This formulation results in nonlinear diffusion-type transport equations for the probability densities of the five modes of wave propagation.

Kentzer, C. P.↗
DOE OSTI2023

Quasi-Fermi liquid behavior in a one-dimensional system of interacting spinless fermions

We present numerical evidence for a paradigm in one-dimensional interacting fermion systems, whose phenomenology has traits of both Luttinger liquids and Fermi liquids. This state, dubbed a quasi-Fermi liquid, possesses a discontinuity in its fermion occupation number at the Fermi momentum. The excitation spectrum presents particlelike quasiparticles and absence of holelike quasiparticles, giving rise instead to edge singularities. Such a state is realized in a one-dimensional spinless fermion lattice Hamiltonian by fine-tuning the interactions to a regime where they become irrelevant in the renormalization group sense. We show, using uniform infinite matrix products states and finite-entanglement scaling analysis, that the system ground state is characterized by a Luttinger parameter K = 1 and a discontinuous jump in the fermion occupation number. We support the characterization with calculations of the spectral function that show a particle-hole asymmetry reflected in the existence of well-defined Landau quasiparticles above the Fermi level and edge singularities without the associated quasiparticles below. Furthermore, these results indicate that the quasi-Fermi liquid paradigm can be realized beyond the low-energy perturbative realm.

1-dimensional systems↗
DOE OSTI2025

Role of the chiral anomaly in polarized deeply inelastic scattering. III. Wess-Zumino-Witten contributions and chiral Ward identities for finite quark mass

We extend our prior results on the worldline computation of the axial vector-vector-vector (AVV) triangle anomaly in polarized deeply inelastic scattering (DIS) to the finite mass case by computing in addition the pseudoscalar-vector-vector (PVV) triangle graph. For the well-studied QED case, we show explicitly how the off-forward AVV pole exactly cancels an identical PVV pole. We then demonstrate the dramatic difference in QCD due to the chiral condensate, which qualitatively modifies anomalous Ward identities. As in the massless case, the anomaly pole in QCD is canceled by the dynamics of a primordial isosinglet pseudoscalar η ¯ -meson, whose Wess-Zumino-Witten coupling to the topological charge density shifts the pole to the physical η ′ mass, with the finite quark mass contribution differing by O ( 10 % ) from the Witten-Veneziano formula. We obtain a compact analytic expression for the finite mass corrections to Shore and Veneziano’s result that the proton’s net quark helicity Δ Σ ∝ χ QCD ′ | m = 0 ( 0 ) , the forward slope of the topological susceptibility in the chiral limit, and show they are of the order of a few percentages. Our prior prediction that the polarized DIS structure function g 1 is quenched by sphaleronlike topological transitions at small x is unaffected by quark mass effects. Our results illustrate how worldline computations of anomalous processes, in synergy with lattice computations and nonet chiral perturbation theory, can uncover novel nonperturbative features of QCD at the Electron-Ion Collider. Published by the American Physical Society 2025

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Effective Field Theory for jet substructure in heavy ion collisions

I develop an Effective Field Theory (EFT) framework to compute jet substructure observables for heavy ion collision experiments. As an example, I consider dijet events that accompany the formation of a weakly coupled long lived Quark Gluon Plasma (QGP) medium in a heavy ion collision and look at an observable insensitive to jet selection bias: the simultaneous measurement of jet mass along with the transverse momentum imbalance between the jets that are groomed to remove soft radiation. Treating the jet as an open quantum system, I write down a factorization formula within the SCET (Soft Collinear Effective Theory) framework in the forward scattering regime. The physics of the medium is encoded in a universal soft field correlator while the jet-medium interaction is captured by a medium induced jet function. The factorization formula leads to a Lindblad type equation for the evolution of the reduced density matrix of the jet in the Markovian approximation. The solution for this equation allows a resummation of large logarithms that arise due to the final state measurements imposed while simultaneously summing over multiple incoherent interactions of the jet with the medium.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗