Classical Gravitational Spinning-Spinless Scattering at O ( G 2 S ∞ )
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79 ASTRONOMY AND ASTROPHYSICS↗
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Symposium: Quantum Theory, Quantum Materials, Quantum Computing (Final Report, DE-SC0022551)
Quantum mechanics is fundamental to understanding, predicting, and controlling many physical processes in a vast range of scientific and technological areas. In molecules and materials, the quantum mechanics of Coulombic many-body systems determines far more than the ground state and bulk properties. Quantum mechanics governs magnetism, electron and spin transport, chemical reactions and catalysis, superconductivity, photosynthesis, etc. Each plays a vital role in modern society. As digital technologies push both temporal and length-scale limits, fundamental quantum principles become the current focus for a new class of technologies: quantum computing, quantum sensing, quantum encryption, etc. This oncoming quantum information sciences wave is manifest recently in frontier foci of all six Department of Energy Office of Science programs. The Sanibel Symposium offers a proven, influential platform for facilitating and advancing cross-fertilization among theoretical and computational chemists and physicists, computer scientists, and materials engineers. The Symposia have a long, successful record of driving progress on theory and computation of materials, nanostructures, and their molecular constituents. The Symposia thus are well-suited for advancing the quantum information science thrust in the Office of Basic Energy Sciences (BES). With that QIS thrust as the focus, we propose five sessions of the 61st Sanibel Symposium on the theme Quantum Theory, Quantum Materials, Quantum Computing. From a longer perspective, this thematic program for 2022 is the second year of a five year plan of program segments addressed at challenges in quantum information sciences and quantum materials. The rest of the Symposium program will be of considerable relevance, with, for example, sessions on quantum molecular and material dynamics, and new directions in coupled cluster theory. New ideas for methods and applications can be expected to emerge from the stimulus of the formal presentations and informal discussions. The proposed award is targeted at students, post-docs, and junior scientists. Conscious effort, characteristic of the Sanibel Symposia, to stimulate the participation of women and under-represented minorities will continue.
36 MATERIALS SCIENCE↗
GW190814: Gravitational Waves from the Coalescence of a 23 Solar Mass Black Hole with a 2.6 Solar Mass Compact Object
We report the observation of a compact binary coalescence involving a 22.2-24.3 M ⊙ black hole and a compact object with a mass of 2.50-2.67 M ⊙ (all measurements quoted at the 90% credible level). The gravitational-wave signal, GW190814, was observed during LIGO's and Virgo's third observing run on 2019 August 14 at 21:10:39 UTC and has a signal-to-noise ratio of 25 in the three-detector network. The source was localized to 18.5 deg 2 at a distance of 241 +41-41 Mpc; no electromagnetic counterpart has been confirmed to date. The source has the most unequal mass ratio yet measured with gravitational waves , 0.112+0.0090.008, , and its secondary component is either the lightest black hole or the heaviest neutron star ever discovered in a double compact-object system. The dimensionless spin of the primary black hole is tightly constrained to ≤0.07. Tests of general relativity reveal no measurable deviations from the theory, and its prediction of higher-multipole emission is confirmed at high confidence. We estimate a merger rate density of 1-23 Gpc -3 yr -1 for the new class of binary coalescence sources that GW190814 represents. Astrophysical models predict that binaries with mass ratios similar to this event can form through several channels, but are unlikely to have formed in globular clusters. However, the combination of mass ratio, component masses, and the inferred merger rate for this event challenges all current models of the formation and mass distribution of compact-object binaries.
79 ASTRONOMY AND ASTROPHYSICS↗
Designed Spin‐Texture‐Lattice to Control Anisotropic Magnon Transport in Antiferromagnets
Abstract Spin waves in magnetic materials are promising information carriers for future computing technologies due to their ultra‐low energy dissipation and long coherence length. Antiferromagnets are strong candidate materials due, in part, to their stability to external fields and larger group velocities. Multiferroic antiferromagnets, such as BiFeO 3 (BFO), have an additional degree of freedom stemming from magnetoelectric coupling, allowing for control of the magnetic structure, and thus spin waves, with the electric field. Unfortunately, spin‐wave propagation in BFO is not well understood due to the complexity of the magnetic structure. In this work, long‐range spin transport is explored within an epitaxially engineered, electrically tunable, 1D magnonic crystal. A striking anisotropy is discovered in the spin transport parallel and perpendicular to the 1D crystal axis. Multiscale theory and simulation suggest that this preferential magnon conduction emerges from a combination of a population imbalance in its dispersion, as well as anisotropic structural scattering. This work provides a pathway to electrically reconfigurable magnonic crystals in antiferromagnets.
36 MATERIALS SCIENCE↗
Nuclei with Up to $$\varvec{A=6}$$ Nucleons with Artificial Neural Network Wave Functions
The ground-breaking works of Weinberg have opened the way to calculations of atomic nuclei that are based on systematically improvable Hamiltonians. Solving the associated many-body Schrödinger equation involves non-trivial difficulties, due to the non-perturbative nature and strong spin-isospin dependence of nuclear interactions. Artificial neural networks have proven to be able to compactly represent the wave functions of nuclei with up to $A=4$ nucleons. In this work, we extend this approach to $^6$Li and $^6$He nuclei, using as input a leading-order pionless effective field theory Hamiltonian. We successfully benchmark their binding energies, point-nucleon densities, and radii with the highly-accurate hyperspherical harmonics method.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Starting-point-independent quantum Monte Carlo calculations of iron oxide
Quantum Monte Carlo (QMC) methods are useful for studies of strongly correlated materials because they are many body in nature and use the physical Hamiltonian. Typical calculations assume as a starting point a wave function constructed from single-particle orbitals obtained from one-body methods, e.g., density functional theory. However, mean-field-derived wave functions can sometimes lead to systematic QMC biases if the mean-field result poorly describes the true ground state. In this study, we examine the accuracy and flexibility of QMC trial wave functions using variational and fixed-node diffusion QMC estimates of the total spin density and lattice distortion of antiferromagnetic iron oxide (FeO) in the ground state B1 crystal structure. We found that for relatively simple wave functions the predicted lattice distortion was controlled by the choice of single-particle orbitals used to construct the wave function, rather than by subsequent wave function optimization techniques within QMC. By optimizing the orbitals with QMC, we then demonstrate starting-point independence of the trial wave function with respect to the method by which the orbitals were constructed by demonstrating convergence of the energy, spin density, and predicted lattice distortion for two qualitatively different sets of orbitals. The results suggest that orbital optimization is a promising method for accurate many-body calculations of strongly correlated condensed phases.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Quantum Chemical Treatment of Strongly Correlated Magnetic Systems Based on Heavy Elements. Final Report
The objective of this project over the years has been to develop novel quantum chemical methods and employ them to study the chemistry of systems containing actinides, and transactinides. We have focused on their electronic and spectroscopic properties, their reactivity and utilization as single molecule magnets. We have developed wave-function based methods that are optimal to treat strongly correlated systems, namely systems with many electronic configurations that are all important and should be treated on an equal foot. Moreover, relativistic effects have to be included in the model, with special focus on spin-orbit coupling. We have derived our theories and developed our codes and made them available to the community as parts of open source packages. We have modelled systems in collaboration with experimentalists in the program, so that we could address some of the questions that are relevant to this community. We have also worked in collaboration with people at Lawrence Livermore National Laboratories on a project on super-heavy atoms. We hope that our theoretical predictions will inspire novel experiments. We have trained about 10 students/postdocs during this period, which are now faculty, researchers at national laboratories and in companies.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Generic character of charge and spin density waves in superconducting cuprates
Charge density waves (CDWs) have been observed in nearly all families of copper-oxide superconductors. But the behavior of these phases across different families has been perplexing. In La-based cuprates, the CDW wavevector is an increasing function of doping, exhibiting the so-called Yamada behavior, while in Y- and Bi-based materials the behavior is the opposite. Here, we report a combined resonant soft X-ray scattering (RSXS) and neutron scattering study of charge and spin density waves in isotopically enriched La 1.8–x Eu 0.2 Sr x CuO 4 over a range of doping 0.07 ≤ x ≤ 0.20. In this work, we find that the CDW amplitude is temperature independent and develops well above experimentally accessible temperatures. Further, the CDW wavevector shows a nonmonotonic temperature dependence, exhibiting Yamada behavior at low temperature with a sudden change occurring near the spin ordering temperature. We describe these observations using a Landau–Ginzburg theory for an incommensurate CDW in a metallic system with a finite charge compressibility and spin-CDW coupling. Extrapolating to high temperature, where the CDW amplitude is small and spin order is absent, our analysis predicts a decreasing wavevector with doping, similar to Y and Bi cuprates. Our study suggests that CDW order in all families of cuprates forms by a common mechanism.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo
TurboRVB is a computational package for ab initio Quantum Monte Carlo (QMC) simulations of both molecular and bulk electronic systems. The code implements two types of well established QMC algorithms: Variational Monte Carlo (VMC) and diffusion Monte Carlo in its robust and efficient lattice regularized variant. A key feature of the code is the possibility of using strongly correlated many-body wave functions (WFs), capable of describing several materials with very high accuracy, even when standard mean-field approaches [e.g., density functional theory (DFT)] fail. The electronic WF is obtained by applying a Jastrow factor, which takes into account dynamical correlations, to the most general mean-field ground state, written either as an antisymmetrized geminal power with spin-singlet pairing or as a Pfaffian, including both singlet and triplet correlations. This WF can be viewed as an efficient implementation of the so-called resonating valence bond (RVB) Ansatz, first proposed by Pauling and Anderson in quantum chemistry [L. Pauling, The Nature of the Chemical Bond (Cornell University Press, 1960)] and condensed matter physics [P.W. Anderson, Mat. Res. Bull 8, 153 (1973)], respectively. The RVB Ansatz implemented in TurboRVB has a large variational freedom, including the Jastrow correlated Slater determinant as its simplest, but nontrivial case. Moreover, it has the remarkable advantage of remaining with an affordable computational cost, proportional to the one spent for the evaluation of a single Slater determinant. Therefore, its application to large systems is computationally feasible. The WF is expanded in a localized basis set. Several basis set functions are implemented, such as Gaussian, Slater, and mixed types, with no restriction on the choice of their contraction. The code implements the adjoint algorithmic differentiation that enables a very efficient evaluation of energy derivatives, comprising the ionic forces. Thus, one can perform structural optimizations and molecular dynamics in the canonical NVT ensemble at the VMC level. For the electronic part, a full WF optimization (Jastrow and antisymmetric parts together) is made possible, thanks to state-of-the-art stochastic algorithms for energy minimization. In the optimization procedure, the first guess can be obtained at the mean-field level by a built-in DFT driver. The code was efficiently parallelized by using a hybrid MPI-OpenMP protocol, which is also an ideal environment for exploiting the computational power of modern Graphics Processing Unit accelerators.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
GW190412: Observation of a binary-black-hole coalescence with asymmetric masses
We report the observation of gravitational waves from a binary-black-hole coalescence during the first two weeks of LIGO's and Virgo's third observing run. The signal was recorded on April 12, 2019 at 05:30:44 UTC with a network signal-to-noise ratio of 19. The binary is different from observations during the first two observing runs most notably due to its asymmetric masses: A ~30 M ⊙ black hole merged with a ~8 M ⊙ black hole companion. The more massive black hole rotated with a dimensionless spin magnitude between 0.22 and 0.60 (90% probability). Asymmetric systems are predicted to emit gravitational waves with stronger contributions from higher multipoles, and indeed we find strong evidence for gravitational radiation beyond the leading quadrupolar order in the observed signal. A suite of tests performed on GW190412 indicates consistency with Einstein's general theory of relativity. While the mass ratio of this system differs from all previous detections, we show that it is consistent with the population model of stellar binary black holes inferred from the first two observing runs.
79 ASTRONOMY AND ASTROPHYSICS↗
Interpreting angle-dependent magnetoresistance in layered materials: Application to cuprates
The evolution of the low-temperature electronic structure of the cuprate metals from the overdoped to the underdoped side has recently been addressed through angle-dependant magnetoresistance (ADMR) experiments in La 1.6-x Nd 0.4 Sr x CuO 4 . Here the results show a striking difference between hole dopings p = 0.24 and p = 0.21, which lie on either side of a putative quantum critical point at intermediate p. Motivated by this, we here study the theory of ADMR in correlated layered materials, paying special attention to the role of angle-dependent quasiparticle weights Z k . Such a Z k is expected to characterize a number of popular models of the cuprate materials, particularly when underdoped. Further, in the limit of weak interlayer hopping the quasiparticle weight will affect the c-axis transport measured in ADMR experiments. We show that proper inclusion of the quasiparticle weight does not support an interpretation of the data in terms of a (π,π) spin density wave ordered state, in agreement with the lack of direct evidence for such order. We show that a simple model of Fermi surface reconfiguring across a van Hove point captures many of the striking differences seen between p = 0.21 and p = 0.24. We comment on why such a model may be appropriate for interpreting the ADMR data, despite having a large Fermi surface at p = 0.21, seemingly in contradiction with other evidence for a small Fermi surface at that doping level.
36 MATERIALS SCIENCE↗
Algorithm advances and applications of time‐dependent first‐principles simulations for ultrafast dynamics
Abstract Far from equilibrium phenomenon is a central theme of contemporary material research. Such phenomenon can exhibit itself in atomic structure and dynamics, but very often it also happens as non‐equilibrium phenomenon in the electronic structure. In ab initio material simulation, density functional theory (DFT) has played an essential role in studying electronic ground state problems. For excited states, besides many‐body perturbation theory, another powerful tool is the time dependent DFT (TDDFT) method. In particular, the real‐time TDDFT (rt‐TDDFT) method can be used to simulate many non‐equilibrium phenomena directly. Here we introduce our works on some algorithm advances based on our recently rt‐TDDFT method. This method uses the plane‐wave basis set, and significantly accelerates its efficiency by increasing the time step from 0.1–1 as in traditional methods to 0.2–0.5 fs. The noncollinear magnetic moments and spin–orbit coupling have also been included in our rt‐TDDFT method. Furthermore, a Boltzmann‐TDDFT algorithm has been developed to solve the hot carrier overheating problem in Ehrenfest dynamics, and a natural orbital branching algorithm has been developed to overcome the mean‐field approximation in Ehrenfest dynamics nuclear trajectory, thus allows stochastic multiple paths in chemical reactions. Utilizing these methods, we have studied the photoinduced ultrafast demagnetization, ultrafast phase transition, energy transfer between plasmon and hot carriers, as well as the high‐energy ion implantation and low‐energy atomic diffusion in semiconductors. We believe the tools as the ones introduced here can enable us to study a wide range of phenomena which are of great interest in modern day material research. This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Ab Initio Electronic Structure Methods Electronic Structure Theory > Density Functional Theory
Liu, Wen‐Hao↗
Nonadiabatic dynamics of photoexcited thiopyridone isomers: An interplay between El-Sayed’s conditions and energy gap law
We investigated the non-adiabatic dynamics of photoexcited thiopyridone systems across their ortho-, meta-, and para-isomeric forms. The relaxation pathways of the three isomers in both gas phase and solvent environments are mapped using surface hopping dynamics based on time-dependent density functional theory. Our analysis highlights the influence of isomeric structures on photophysical behavior, offering insights into design principles to control photochemical phenomena. The simulations suggest a systematic reduction in the rate of intersystem crossing (ISC) from ortho- to meta- to para-isomer. Comparisons with multiconfigurational wave function methods in the gas phase further demonstrate how electronic structure influences the predicted dynamical pathways. The simulated dynamics demonstrates that the spin–orbit coupling strength alone does not determine the rate of ISC, as both state energetics and underlying electronic and structural features play decisive roles. These aspects explain the much slower ISC in the para-isomer, as well as the non-negligible role of the El-Sayed forbidden pathway in the computed ISC dynamics.
Complete-active space self-consistent field↗
Properties and Astrophysical Implications of the 150 M ⊙ Binary Black Hole Merger GW190521
The gravitational-wave signal GW190521 is consistent with a binary black hole (BBH) merger source at redshift 0.8 with unusually high component masses, 85-14+21 M o˙ and 66-18+17 M ⊙ , compared to previously reported events, and shows mild evidence for spin-induced orbital precession. The primary falls in the mass gap predicted by (pulsational) pair-instability supernova theory, in the approximate range 65-120 M ⊙ . The probability that at least one of the black holes in GW190521 is in that range is 99.0%. The final mass of the merger (142-16+28 M ⊙ ) classifies it as an intermediate-mass black hole. Under the assumption of a quasi-circular BBH coalescence, we detail the physical properties of GW190521's source binary and its post-merger remnant, including component masses and spin vectors. Three different waveform models, as well as direct comparison to numerical solutions of general relativity, yield consistent estimates of these properties. Tests of strong-field general relativity targeting the merger-ringdown stages of the coalescence indicate consistency of the observed signal with theoretical predictions. We estimate the merger rate of similar systems to be 0.13-0.11+0.30 Gpc -3 yr -1 . We discuss the astrophysical implications of GW190521 for stellar collapse and for the possible formation of black holes in the pair-instability mass gap through various channels: via (multiple) stellar coalescences, or via hierarchical mergers of lower-mass black holes in star clusters or in active galactic nuclei. We find it to be unlikely that GW190521 is a strongly lensed signal of a lower-mass black hole binary merger. We also discuss more exotic possible sources for GW190521, including a highly eccentric black hole binary, or a primordial black hole binary.
79 ASTRONOMY AND ASTROPHYSICS↗
Hole doping and electronic correlations in Cr substituted BaFe$_{2}$As$_{2}$
For a significant composition range, the suppression of the spin density wave transition temperature (T SDW ) in Cr- and Mn-substituted BaFe 2 As 2 (CrBFA and MnBFA, respectively) coincides as a function of Cr/Mn content, despite the distinct electronic effects of these substitutions. Additionally, for any Cr/Mn content superconductivity (SC) is absent and this topic is particularly less explored in the case of CrBFA. Here, in this work, we employ angle-resolved photoemission spectroscopy (ARPES) and combined density functional theory plus dynamical mean field theory (DFT+DMFT) to address the evolution of the Fermi surface (FS) and electronic correlations in CrBFA. Our findings reveal that incorporating Cr leads to an effective hole doping of the states near the FS, which is well described within the virtual crystal approximation (VCA). Moreover, analysis of the ARPES spectra of the bands with main d yz -orbital character reveals a fractional scaling of the imaginary part of self-energy as a function of the binding energy, a signature property of Hund's correlations. Our DFT+DMFT calculations support these experimental findings. We conclude that CrBFA is a correlated electron system for which the changes in the FS as a function of Cr are unrelated to the suppression of T SDW . In addition, we suggest that the absence of SC is primarily due to the competition between Cr local moments and the Fe-derived itinerant spin fluctuations.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
The role of intermediate ΔΔ states in nucleon–nucleon scattering in the large-Nc and unitary limits, and ΔΔ and ΩΩ scattering
We explore potential explanations for why using large-Nc (Nc is the number of colors) scaling to determine the relative size of few-nucleon low-energy operators agrees with experiment even when dynamical Δ’s are not explicitly included. Given that the large-Nc analysis is predicated on the nucleons and Δ’s being degenerate, this is a curious result. We show that for purely S-wave interactions the relationships dictated by large-Nc scaling are unaffected whether the Δ is included or not. In the case of higher partial waves that do not mix with S-waves, the impact of the Δ is perturbative, which makes the agreement with naive (Δ-less) large-Nc ordering unsurprising. For higher partial waves that mix with S-waves, the nucleon and Δ would need to decouple to get agreement with naive large-Nc ordering. We find all NN, ΔN, and ΔΔ low energy coefficients for leading-order baryon–baryon scattering in Δ-full pionless effective field theory in terms of the two independent parameters dictated by the SU(2F) spin-flavor symmetry that arises in the Nc → ∞ limit. Because of recent lattice quantum chromodynamics results and experimental interest, we extend our analysis to the three-flavor case to study ΩΩ scattering. We show that in the unitary limit (where scattering lengths become infinite) one of the two SU(2F) parameters is driven to zero, resulting in enhanced symmetries, which agree with those found in spin-1/2 entanglement studies.
Richardson, Thomas R↗
Hybrid functional calculations of electronic structure and carrier densities in rare-earth monopnictides
The structural parameters and electronic structure of rare-earth pnictides are calculated using density functional theory (DFT) with the Heyd, Scuseria, and Ernzerhof (HSE06) screened hybrid functional. Specifically, we focus on RE-V compounds, with RE=La, Gd, Er, and Lu, and V=As, Sb, and Bi, and analyze the effects of spin-orbit coupling and treating the RE4$\textit{f}$ electrons as valence electrons in the projector augmented wave approach. The results of HSE06 calculations are compared with DFT within the generalized gradient approximation (DFT-GGA) and other previous calculations. We find that all these RE-V compounds are semimetals with electron pockets at the $\textit{X}$ point and hole pockets at Γ. Whereas in DFT-GGA the carrier density is significantly overestimated, the computed carrier densities using HSE06 is in good agreement with the available experimental data.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Strongly anisotropic electronic and magnetic structures in oxide dichlorides RuOCl 2 and OsOCl 2
The van der Waals oxide dichlorides MOX 2 (M=V, Ta, Nb, Ru, and Os; X=halogen element), with different electronic densities, are attracting considerable attention. Ferroelectricity, spin-singlet formation, and orbital-selective Peierls phases were reported in this family with d 1 or d 2 electronic configurations, all believed to be caused by the strongly anisotropic electronic orbital degree of freedom. Here, using density functional theory and density matrix renormalization group methods, we investigate the electronic and magnetic properties of RuOCl 2 and OsOCl 2 with d 4 electronic configurations. Different from a previous study using VOI 2 with d 1 configuration, these systems with 4d4 or 5d4 do not exhibit a ferroelectric instability along the a axis. Due to the fully occupied dxy orbital in RuOCl 2 and OsOCl 2 , the Peierls instability distortion disappears along the b axis, leading to an undistorted Immm phase (No. 71). Furthermore, we observe strongly anisotropic electronic and magnetic structures along the a axis. For this reason, the materials of our focus can be regarded as “effective one-dimensional” systems even when they apparently have a dominant two-dimensional lattice geometry. The large crystal-field splitting energy (between dxz/yz and dxy orbitals) and large hopping between nearest-neighbor Ru and Os atoms suppresses the J = 0 singlet state in MOCl 2 (M=Ru or Os) with electronic density n = 4, resulting in a spin-1 system. Moreover, we find staggered antiferromagnetic order with π wave vector along the M-O chain direction (a axis) while the magnetic coupling along the b axis is weak. Based on Wannier functions from first-principles calculations, we calculated the relevant hopping amplitudes and crystal-field splitting energies of the t 2g orbitals for the Os atoms to construct a multiorbital Hubbard model for the M-O chains. Staggered AFM with ↑|-|↓-↑|-|↓ spin structure dominates in our density matrix renormalization group calculations, in agreement with density functional theory calculations. Our results for RuOCl 2 and OsOCl 2 provide guidance to experimentalists and theorists working on this interesting family of oxide dichlorides.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗