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DOE OSTI2022

Detecting Quantum Critical Points of Correlated Systems by Quantum Convolutional Neural Network Using Data from Variational Quantum Eigensolver

Machine learning has been applied to a wide variety of models, from classical statistical mechanics to quantum strongly correlated systems, for classifying phase transitions. The recently proposed quantum convolutional neural network (QCNN) provides a new framework for using quantum circuits instead of classical neural networks as the backbone of classification methods. We present the results from training the QCNN by the wavefunctions of the variational quantum eigensolver for the one-dimensional transverse field Ising model (TFIM). We demonstrate that the QCNN identifies wavefunctions corresponding to the paramagnetic and ferromagnetic phases of the TFIM with reasonable accuracy. The QCNN can be trained to predict the corresponding ‘phase’ of wavefunctions around the putative quantum critical point even though it is trained by wavefunctions far away. The paper provides a basis for exploiting the QCNN to identify the quantum critical point.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Correction to “Frank–Kasper Phases of Diblock Copolymer Melts Studied with the DPD Model: SCF Results”

In a recent study, (1) we performed the self-consistent field (SCF) calculations of a dissipative particle dynamics (DPD) model of conformationally asymmetric diblock copolymer A-B melts to study the stability of various Frank–Kasper (FK) phases formed by such A-B melts. While all the equations in ref (1) are correct, we did not calculate the dimensionless (mean-field) Helmholtz free energies per chain βf c = βu c,χ + βu c,κ – s c /k B and the dimensionless stresses dβf c /dθ of ordered phases accurately. For example, the dimensionless (nonbonded) internal energy per chain due to the system compressibility βu c,κ = (N/2κ)∑ q βû 0 (|q|)(ϕ̂ A (q) + ϕ̂ B (q) – δ q,0 )(ϕ̂ A (−q) + ϕ̂ B (−q) – δ– q,0 ) should be calculated in the reciprocal space as given (note that βû 0 (|q|) is obtained analytically, and that since ϕ A (r) is real 𝜙̂ A (−𝐪)= $\overline{𝜙̂ A}$(𝐪), i.e., the complex conjugate of ϕ̂ A (q)); this corresponds to numerically evaluating βu c,κ = (N/2κ)∫dr(ϕ A (r) + ϕ B (r) – 1)ψ(r) with ψ(r) ≡ (∫dr′βu 0 (|r–r′|)(ϕ A (r′) + ϕ B (r′) – 1)/V in the real space via the (composite) trapezoidal rule. While the trapezoidal rule is less accurate than the Romberg integration (2) in general, the opposite occurs when the integration domain is periodic; this was pointed out by Matsen in ref (3) and explained in detail in refs (4and5). With our ignorance of this exceptional convergence property of the trapezoidal rule for periodic functions, we calculated all convolutions having the form of ψ(r) in the reciprocal space via the fast Fourier transforms (6) but those having the form of βu c,κ in the real space via Romberg integration; the latter leads to inaccurate results and unfortunately incorrect phase diagrams reported in ref (1), which are corrected here.

He, Juntong↗

DOE OSTI2010

Template overlap method for massive jets

We introduce a new class of infrared safe jet observables, which we refer to as template overlaps, designed to filter targeted highly-boosted particle decays from QCD jets and other background. Template overlaps are functional measures that quantify how well the energy flow of a physical jet matches the flow of a boosted partonic decay. Any region of the partonic phase space for the boosted decays defines a template. We will refer to the maximum functional overlap found this way as the template overlap. To illustrate the method, we test lowest-order templates designed to distinguish highly-boosted top and Higgs decays from backgrounds produced by event generators. For the functional overlap, we find good results with a simple construction based on a Gaussian in energy differences within angular regions surrounding the template partons. Although different event generators give different averages for our template overlaps, we find in each case excellent rejection power, especially when combined with cuts based on jet shapes. The template overlaps are capable of systematic improvement by including higher-order corrections in the template phase space.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2011

Holography, heavy-quark free energy, and the QCD phase diagram

We use gauge/string duality to investigate the free energy of two static color sources (a heavy-quark-antiquark pair) in a Yang-Mills theory in strongly interacting matter, varying temperature and chemical potential. The dual space geometry is anti-de Sitter with a charged black hole to describe finite temperature and density in the boundary theory, and we also include a background warp factor to generate confinement. The resulting deconfinement line in the {mu}-T plane is similar to the one obtained by lattice and effective models of QCD.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2016

Changes in geophysical properties caused by fluid injection into porous rocks: analytical models: Geophysical changes in porous rocks

Analytical models are provided that describe how the elastic compliance, electrical conductivity, and fluid-flow permeability of rocks depend on stress and fluid pressure. In order to explain published laboratory data on how seismic velocities and electrical conductivity vary in sandstones and granites, the models require a population of cracks to be present in a possibly porous host phase. The central objective is to obtain a consistent mean-field analytical model that shows how each modeled rock property depends on the nature of the crack population. We describe the crack populations by a crack density, a probability distribution for the crack apertures and radii, and the averaged orientation of the cracks. The possibly anisotropic nature of the elasticity, conductivity, and permeability tensors is allowed for; however, only the isotropic limit is used when comparing to laboratory data. For the transport properties of conductivity and permeability, the percolation effect of the crack population linking up to form a connected path across a sample is modeled. But, this effect is important only in crystalline rock where the host phase has very small conductivity and permeability. In general, the importance of the crack population to the transport properties increases as the host phase becomes less conductive and less permeable.

58 GEOSCIENCES↗

DOE OSTI2025

Ferroelectric phase transition in group-IV monochalcogenides from an equivariant machine learned force field

Group-IV monochalcogenides are a class of layered ferroelectric semiconductors that have demonstrated spontaneous intrinsic polarization above room temperature. Here, in this study, we use the multi-atomic cluster expansion (MACE) machine learning architecture to train and test a force field capable of modeling the structural properties and second-order ferroelectric-to-paraelectric phase transition in a Group-IV monochalcogenide, GeSe. The model captures the double-well potential energy surface associated with the onset of macroscopic polarization in bulk GeSe within 12.5 meV/atom, as well as near-equilibrium properties like the phonon dispersion. The development of this quantitatively accurate force field enables long-time molecular dynamics simulations, which predict the critical temperature of the ferroelectric-to-paraelectric phase transition in bulk GeSe to be T c = 600 K. This study demonstrates the capabilities of equivariant force-fields to accurately describe phenomena associated with structural symmetry breaking.

ferroelectricity↗

DOE OSTI2016

Observable signatures of a classical transition

Eternal inflation arising from a potential landscape predicts that our universe is one realization of many possible cosmological histories. One way to access different cosmological histories is via the nucleation of bubble universes from a metastable false vacuum. Another way to sample different cosmological histories is via classical transitions, the creation of pocket universes through the collision between bubbles. Using relativistic numerical simulations, we examine the possibility of observationally determining if our observable universe resulted from a classical transition. We find that classical transitions produce spatially infinite, approximately open Friedman-Robertson-Walker universes. The leading set of observables in the aftermath of a classical transition are negative spatial curvature and a contribution to the Cosmic Microwave Background temperature quadrupole. The level of curvature and magnitude of the quadrupole are dependent on the position of the observer, and we determine the possible range of observables for two classes of single-scalar field models. For the first class, where the inflationary phase has a lower energy than the vacuum preceding the classical transition, the magnitude of the observed quadrupole generally falls to zero with distance from the collision while the spatial curvature grows to a constant. For the second class, where the inflationary phase has a higher energy than the vacuum preceding the classical transition, the magnitude of the observed quadrupole generically falls to zero with distance from the collision while the spatial curvature grows without bound. We find that the magnitude of the quadrupole and curvature grow with increasing centre of mass energy of the collision, and explore variations of the parameters in the scalar field lagrangian.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Hundness versus Mottness in a three-band Hubbard–Hund model: On the origin of strong correlations in Hund metals☆

Hund metals are multi-orbital systems with moderate Coulomb interaction, U, among charges and sizeable Hund’s rule coupling, J(<U), that aligns the spins in different orbitals. They show strong correlation effects, like very low Fermi-liquid coherence scales and intriguing incoherent transport regimes, resulting in bad metallic behavior. But to what extent are these strong correlations governed by Mottness, i.e. the blocking of charge fluctuations close to a Mott insulator transition (MIT) induced by U, or by Hundness, a new route towards strong correlations induced by J? To answer this question, we study the full phase diagram of a degenerate three-band Hubbard–Hund model on a Bethe lattice at zero temperature using single-site dynamical mean-field theory and the numerical renormalization group as efficient real-frequency multi-band impurity solver. Hund metal behavior occurs in this minimal model for a filling close to n{sub d}=2, moderate U and sizeable J, the “Hund-metal regime”. In particular, strong correlations manifest themselves there by an unusually low quasiparticle weight. Generalizing previous results on this model, we show that “spin–orbital separation” (SOS) is a generic Hund’s-coupling-induced feature in the whole metallic regime of the phase diagram for 1<n{sub d}<3 and sizeable J. There orbital screening always occurs at much higher energies than spin screening below which Fermi-liquid behavior sets in. The low quasiparticle weight can then be directly explained in terms of the Hund’s-coupling-reduced Fermi-liquid scale. We carefully analyze the effect of J (Hundness), and the effect of the MIT at n{sub d}=2 and n{sub d}=3 (Mottness) on the energy scales and the nature of SOS. In the Hund-metal regime, far from any MIT, Hundness is shown to be the key player to induce strong correlations by constraining the spin rather than the charge dynamics. There, physical properties are governed by a broad incoherent energy regime of SOS where intriguing Hund metal physics occurs: large, almost unscreened spins are coupled to screened orbital degrees of freedom. With increasing proximity to an MIT correlations are further enhanced and the Fermi-liquid scale is further reduced. However, in the Hund-metal regime, this effect of Mottness is minor. In contrast, very close to the MIT at n{sub d}=2, the incoherent spin–orbital separation regime is strongly downscaled and becomes negligibly small, whereas Mottness – the localization of charges – becomes dominant in inducing strong correlations. Close to the MIT at n{sub d}=3, the SOS regime widens up because the orbital degrees of freedom get blocked by the formation of an S=(3/2) impurity spin, but its nature changes: the orbital and spin dynamics get decoupled. Our results confirm Hundness as a distinct mechanism towards strong correlations in the normal state of Hund metals, leading to various interesting implications for the nature of electronic transport.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2011

Disordered spinor Bose-Hubbard model

We study the zero-temperature phase diagram of the disordered spin-1 Bose-Hubbard model in a two-dimensional square lattice. To this aim, we use a mean-field Gutzwiller ansatz and a probabilistic mean-field perturbation theory. The spin interaction induces two different regimes, corresponding to a ferromagnetic and antiferromagnetic order. In the ferromagnetic case, the introduction of disorder reproduces analogous features of the disordered scalar Bose-Hubbard model, consisting in the formation of a Bose glass phase between Mott insulator lobes. In the antiferromagnetic regime, the phase diagram differs more from the scalar case. Disorder in the chemical potential can lead to the disappearance of Mott insulator lobes with an odd-integer filling factor and, for sufficiently strong spin coupling, to Bose glass of singlets between even-filling Mott insulator lobes. Disorder in the spinor coupling parameter results in the appearance of a Bose glass phase only between the n and the n+1 lobes for n odd. Disorder in the scalar Hubbard interaction inhibits Mott insulator regions for occupation larger than a critical value.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Finite grid instability and spectral fidelity of the electrostatic Particle-In-Cell algorithm

The origin of the Finite Grid Instability (FGI) is studied by resolving the dynamics in the 1D electrostatic Particle-In-Cell (PIC) model in the spectral domain at the single particle level and at the collective motion level. The spectral fidelity of the PIC model is contrasted with the underlying physical system or the gridless model. The systematic spectral phase and amplitude errors from the charge deposition and field interpolation are quantified for common particle shapes used in the PIC models. Lastly, it is shown through such analysis and in simulations that the lack of spectral fidelity relative to the physical system due to the existence of aliased spatial modes is the major cause of the FGI in the PIC model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

Responses of estuarine circulation and salinity to the loss of intertidal flats – A modeling study

Intertidal flats in estuaries are coastal wetlands that provide critical marine habitats to support wide ranges of marine species. Over the last century many estuarine systems have experienced significant loss of intertidal flats due to anthropogenic impacts. This paper presents a modeling study conducted to investigate the responses of estuarine hydrodynamics to the loss of intertidal flats caused by anthropogenic actions in Whidbey Basin of Puget Sound on the northwest coast of North America. Changes in salinity intrusion limits in the estuaries, salinity stratification, and circulation in intertidal flats and estuaries were evaluated by comparing model results under the existing baseline condition and the no-flat condition. Model results showed that loss of intertidal flats results in an increase in salinity intrusion, stronger mixing, and a phase shift in salinity and velocity fields in the bay front areas. Model results also indicated that loss of intertidal flats enhances two-layer circulation, especially the bottom water intrusion. Loss of intertidal flats increases the mean salinity but reduces the salinity range in the subtidal flats over a tidal cycle because of increased mixing. Salinity intrusion limits extend upstream in all three major rivers discharging into Whidbey Basin when no intertidal flats are present. Changes in salinity intrusion and estuarine circulation patterns due to loss of intertidal flats affect the nearshore habitat and water quality in estuaries and potentially increase risk of coastal hazards, such as storm surge and coastal flooding. Furthermore, model results suggested the importance of including intertidal flats and the wetting-and-drying process in hydrodynamic simulations when intertidal flats are present in the model domain.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2012

Development of integrated core disruptive accident analysis code for FBR - ASTERIA-FBR

The evaluation of consequence at the severe accident is the most important as a safety licensing issue for the reactor core of liquid metal cooled fast breeder reactor (LMFBR), since the LMFBR core is not in an optimum condition from the viewpoint of reactivity. This characteristics might induce a super-prompt criticality due to the core geometry change during the core disruptive accident (CDA). The previous CDA analysis codes have been modeled in plural phases dependent on the mechanism driving a super-prompt criticality. Then, the following event is calculated by connecting different codes. This scheme, however, should introduce uncertainty and/or arbitrary to calculation results. To resolve the issues and obtain the consistent calculation results without arbitrary, JNES is developing the ASTERIA-FBR code for the purpose of providing the cross-check analysis code, which is another required scheme to confirm the validity of the evaluation results prepared by applicants, in the safety licensing procedure of the planned high performance core of Monju. ASTERIA-FBR consists of the three major calculation modules, CONCORD, dynamic-GMVP, and FEMAXI-FBR. CONCORD is a three-dimensional thermal-hydraulics calculation module with multi-phase, multi-component, and multi-velocity field model. Dynamic-GMVP is a space-time neutronics calculation module. FEMAXI-FBR calculates the fuel pellet deformation behavior and fuel pin failure behavior. This paper describes the needs of ASTERIA-FBR development, major module outlines, and the model validation status. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2015

SECARB Initial Injection Period Reservoir Modeling Report

The Southeast Carbon Sequestration Partnership Phase III Anthropogenic Test at Citronelle Field is the United States’ largest CO 2 capture and transportation, injection, storage and monitoring project using CO 2 derived from a coal-fired power station. The project represents a U.S. Department of Energy research and development initiative designed to demonstrate deep underground injection and containment of 100,000 tonnes or more of anthropogenic-source CO 2 . A series of reservoir modeling runs will be performed during the pre-injection, injection, and post-injection phases of the project and will be used to predict plume migration and areal extent. Pressure, temperature, and downhole measurements (seismic, fluid and logging), all data collected as a part of the monitoring program, are utilized as reservoir performance parameters to tune the existing geophysical and geochemical simulation models. The ability to represent site injection activities with the produced detailed simulation models lend credence to long-term forecasts of CO 2 fate and the progress of the CO 2 plume. This report provides an assessment of the simulation model results for CO 2 injection at the Citronelle Anthropogenic Test site from the period of August 20, 2012 to August 31, 2013.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2015

SECARB Second Injection Period Reservoir Modeling Report

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2017

Semiclassical approach to dynamics of interacting fermions

Understanding the behaviour of interacting fermions is of fundamental interest in many fields ranging from condensed matter to high energy physics. Developing numerically efficient and accurate simulation methods is an indispensable part of this. Already in equilibrium, fermions are notoriously hard to handle due to the sign problem. Out of equilibrium, an important outstanding problem is the efficient numerical simulation of the dynamics of these systems. In this work we develop a new semiclassical phase-space approach (a.k.a. the truncated Wigner approximation) for simulating the dynamics of interacting fermions in arbitrary dimensions. As fermions are essentially non-classical objects, a phase-space is constructed out of all fermionic bilinears. Classical phase-space is thus comprised of highly non-local (hidden) variables representing these bilinears, and the cost of the method is that it scales quadratic rather than linear with system size. We demonstrate the strength of the method by comparing the results to the exact quantum dynamics of fermion expansion in the Hubbard model and quantum thermalization in the Sachdev–Ye–Kitaev (SYK) model for small systems, where the semiclassics nearly perfectly reproduces correct results. We furthermore analyse fermion expansion in a larger, intractable by exact methods, 2D Hubbard model, which is directly relevant to recent cold atom experiments. - Highlights: • We propose a semiclassical method to simulate dynamics of interacting fermions. • A phase-space is constructed out of all fermionic bilinears. • We study quantum thermalization in the Sachdev–Ye–Kitaev model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2011

Uniqueness of the Fock quantization of fields with unitary dynamics in nonstationary spacetimes

The Fock quantization of fields propagating in cosmological spacetimes is not uniquely determined because of several reasons. Apart from the ambiguity in the choice of the quantum representation of the canonical commutation relations, there also exists a certain freedom in the choice of field: one can scale it arbitrarily absorbing background functions, which are spatially homogeneous but depend on time. Each nontrivial scaling turns out into a different dynamics and, in general, into an inequivalent quantum field theory. In this work we analyze this freedom at the quantum level for a scalar field in a nonstationary, homogeneous spacetime whose spatial sections have S{sup 3} topology. A scaling of the configuration variable is introduced as part of a linear, time dependent canonical transformation in phase space. In this context, we prove in full detail a uniqueness result about the Fock quantization requiring that the dynamics be unitary and the spatial symmetries of the field equations have a natural unitary implementation. The main conclusion is that, with those requirements, only one particular canonical transformation is allowed, and thus only one choice of the field-momentum pair (up to irrelevant constant scalings). This complements another previous uniqueness result for scalar fields with a time varying mass on S{sup 3}, which selects a specific equivalence class of Fock representations of the canonical commutation relations under the conditions of a unitary evolution and the invariance of the vacuum under the background symmetries. In total, the combination of these two different statements of uniqueness picks up a unique Fock quantization for the system. We also extend our proof of uniqueness to other compact topologies and spacetime dimensions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Symmetric Kondo Lattice States in Doped Strained Twisted Bilayer Graphene

We use the topological heavy fermion (THF) model and its Kondo lattice (KL) formulation to study the possibility of a symmetric Kondo (SK) state in twisted bilayer graphene. Via a large-N approximation, we find a SK state in the KL model at fillings v = 0,±1,±2 where a KL model can be constructed. In the SK state, all symmetries are preserved and the local moments are Kondo screened by the conduction electrons. At the mean-field level of the THF model at v = 0,±1,±2,±3 we also find a similar symmetric state that is adiabatically connected to the symmetric Kondo state. We study the stability of the symmetric state by comparing its energy with the ordered (symmetry-breaking) states found in [H. Hu et al., Phys. Rev. Lett. 131, 026502 (2023)., Z.-D. Song and B. A. Bernevig, Phys. Rev. Lett. 129, 047601 (2022).] and find the ordered states to have lower energy at v = 0,±1,±2. However, moving away from integer fillings by doping the light bands, our mean-field calculations find the energy difference between the ordered state and the symmetric state to be reduced, which suggests the loss of ordering and a tendency toward Kondo screening. In order to include many-body effects beyond the mean-field approximation, we also performed dynamical mean-field theory calculations on the THF model in the nonordered phase. The spin susceptibility follows a Curie behavior at v = 0,±1,±2 down to ~2 K where the onset of screening of the local moment becomes visible. This hints to very low Kondo temperatures at these fillings, in agreement with the outcome of our mean-field calculations. At noninteger filling v = ±0.5,±0.8,±1.2 dynamical mean-field theory shows deviations from a 1/T susceptibility at much higher temperatures, suggesting a more effective screening of local moments with doping. Lastly, we study the effect of a C 3⁢z -rotational-symmetry-breaking strain via mean-field approaches and find that a symmetric phase (that only breaks C 3⁢z symmetry) can be stabilized at sufficiently large strain at v = 0,±1,±2. Our results suggest that a symmetric Kondo phase is strongly suppressed at integer fillings, but could be stabilized either at noninteger fillings or by applying strain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2012

Nonlocal PNJL model beyond mean field

A nonlocal chiral quark model is consistently extended beyond mean field using a strict 1/N{sub c} expansion scheme. It is found that the 1/N{sub c} corrections lead to a lowering of the temperature of the chiral phase transition in comparison with the mean-field result. On the other hand, near the phase transition the 1/N{sub c} expansion breaks down and a nonperturbative scheme for the inclusion of mesonic correlations is needed in order to describe the phase transition region.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗