Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Fock states”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
NASA NTRS1974

Multiconfiguration self-consistent-field calculation of the dipole moment function of CO/X 1 sigma +/

Using the optimized valence configurations (OVC) multiconfiguration self-consistent-field (MCSCF) method, the dipole moment function for the ground state of CO in the vicinity of the equilibrium internuclear distance has been calculated. The OVC MCSCF calculation results are compared with existing Hartree-Fock and configuration interaction treatments of this molecule at single points and also the dipole moment function deduced from experimental infrared intensities. A general prescription for constructing OVC wavefunctions for diatomic molecules is also presented.

Billingsley, F. P., II↗
DOE OSTI2021

The diffractive contribution to deep inelastic lepton-proton scattering: Implications for QCD momentum sum rules and parton distributions

The cross section for deep inelastic lepton-proton scattering (DIS) ℓp→ℓ'p'X includes a diffractive deep inelastic (DDIS) contribution ℓp→ℓ'p'X, in which the proton remains intact with a large longitudinal momentum fraction x F greater than 0.9 and small transverse momentum. The DDIS events, which can be identified with Pomeron exchange in the t-channel, account for approximately 10% of all of the DIS events. Thus, when one measures DIS, one automatically includes the leading-twist Bjorken-scaling DDIS events as a contribution to the DIS cross section, whether or not the final-state proton p' is detected. In such events, the missing momentum fraction x p ' ~0.9 carried by the final-state proton p' in the DDIS events could be misidentified with the light-front momentum fraction carried by sea quarks or gluons in the protons' Fock structure. As we shall show in this article, the underlying QCD Pomeron-exchange amplitude which produces the DDIS events does not obey the operator product expansion nor satisfy momentum sum rules. Thus we conclude that the quark and gluon distributions measured in DIS experiments will be misidentified, unless the measurements explicitly exclude the DDIS events and that a correct determination of the parton distribution functions (PDFs) derived from the DIS data requires the explicit subtraction of the DDIS contribution from the full DIS cross section.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Strain-Induced Quantum Phase Transitions in Magic-Angle Graphene

In this work, we investigate the effect of uniaxial heterostrain on the interacting phase diagram of magic-angle twisted bilayer graphene. Using both self-consistent Hartree-Fock and density-matrix renormalization group calculations, we find that small strain values (ε~0.1%-0.2%) drive a zero-temperature phase transition between the symmetry-broken "Kramers intervalley-coherent" insulator and a nematic semimetal. The critical strain lies within the range of experimentally observed strain values, and we therefore predict that strain is at least partly responsible for the sample-dependent experimental observations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Quantum Ergodicity in the Many-Body Localization Problem

Here, we generalize Page’s result on the entanglement entropy of random pure states to the many-body eigenstates of realistic disordered many-body systems subject to long-range interactions. This extension leads to two principal conclusions: first, for increasing disorder the “shells” of constant energy supporting a system’s eigenstates fill only a fraction of its full Fock space and are subject to intrinsic correlations absent in synthetic high-dimensional random lattice systems. Second, in all regimes preceding the many-body localization transition individual eigenstates are thermally distributed over these shells. These results, corroborated by comparison to exact diagonalization for an SYK model, are at variance with the concept of “nonergodic extended states” in many-body systems discussed in the recent literature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Electrical control of two-dimensional electron-hole fluids in the quantum Hall regime

We study the influence of quantizing perpendicular magnetic fields on the ground state of a bilayer with electron and hole fluids separated by an opaque tunnel barrier. In the absence of a field, the ground state at low carrier densities is a condensate of s-wave excitons that has spontaneous interlayer phase coherence. We find that a series of phase transitions emerge at strong perpendicular fields between condensed states and incompressible incoherent states with full electron and hole Landau levels. When the electron and hole densities are unequal, condensation can occur in higher angular momentum electron-hole pair states and, at weak fields, break rotational symmetry. Here, we explain how this physics is expressed in dual-gate phase diagrams, and predict transport and capacitively probed thermodynamic signatures that distinguish different states.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Hartree–Fock–Bogoliubov theory for number-parity-violating fermionic Hamiltonians

It is usually asserted that physical Hamiltonians for fermions must contain an even number of fermion operators. This is indeed true in electronic structure theory. However, when the Jordan–Wigner (JW) transformation is used to map physical spin Hamiltonians to Hamiltonians of spinless fermions, terms that contain an odd number of fermion operators may appear. The resulting fermionic Hamiltonian thus does not have number parity symmetry and requires wave functions that do not have this symmetry either. In this work, we discuss the extension of standard Hartree–Fock–Bogoliubov (HFB) theory to the number-parity-nonconserving case. These ideas had appeared in the literature before but, perhaps for lack of practical applications, had, to the best of our knowledge, never been employed. We here present a useful application for this more general HFB theory based on coherent states of the SO(2M + 1) Lie group, where M is the number of orbitals. Here, we also show how using these unusual mean-field states can provide significant improvements when studying the JW transformation of chemically relevant spin Hamiltonians.

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

Phase diagram of twisted bilayer graphene at filling factor $v = ±3$

Here, we study the correlated insulating phases of twisted bilayer graphene (TBG) in the absence of lattice strain at integer filling $v = ±3$. Using the self-consistent Hartree-Fock method on a particle-hole symmetric model and allowing translation symmetry breaking terms, we obtain the phase diagram with respect to the ratio of AA interlayer hopping (w 0 ) and AB interlayer hopping (w 1 ). When the interlayer hopping ratio is close to the chiral limit (w 0 /w 1 ≲ 0.5), a quantum anomalous Hall state with Chern number v c = ±1 can be observed consistent with previous studies. Around the realistic value w 0 /w 1 ≈ 0.8, we find a spin and valley polarized, translation symmetry breaking, state with C 2⁢z T symmetry, a charge gap and a doubling of the moiré unit cell, dubbed theC 2⁢z T stripe phase. The real-space total charge distribution of this C 2⁢z T stripe phase in the flat band limit does not have modulation between different moiré unit cells, although the charge density in each layer is modulated, and the translation symmetry is strongly broken. Other symmetries, including C 2⁢z , C 2⁢x , particle-hole symmetry P, and the topology of the C 2⁢z T stripe phase, are also discussed in detail. We observed braiding and annihilation of the Dirac nodes by continuously turning on the order parameter to its fully self-consistent value, and provide a detailed explanation of the mechanism for the charge gap opening despite preserving C 2⁢z T and valley U⁡(1) symmetries. In the transition region between the quantum anomalous Hall phase and the C 2⁢z T stripe phase, we find an additional competing state with comparable energy corresponding to a phase with a tripling of the moiré unit cell.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Light-front puzzles

Abstract Light-front formulations of quantum field theories have many advantages for computing electroweak matrix elements of strongly interacting systems and other quantities that are used to study hadronic structure. The theory can be formulated in Hamiltonian form so non-perturbative calculations of the strongly interacting initial and final states are in principle reduced to linear algebra. These states are needed for calculating parton distribution functions and other types of distribution amplitudes that are used to understand the structure of hadrons. Light-front boosts are kinematic transformations so the strongly interacting states can be computed in any frame. This is useful for computing current matrix elements involving electroweak probes where the initial and final hadronic states are in different frames related by the momentum transferred by the probe. Finally in many calculations the vacuum is trivial so the calculations can be formulated in Fock space. The advantages of light front-field theory would not be interesting if the light-front formulation was not equivalent to the covariant or canonical formulations of quantum field theory. Many of the distinguishing properties of light-front quantum field theory are difficult to reconcile with canonical or covariant formulations of quantum field theory. This paper discusses the resolution of some of the apparent inconsistencies in canonical, covariant and light-front formulations of quantum field theory. The puzzles that will be discussed are (1) the problem of inequivalent representations (2) the problem of the trivial vacuum (3) the problem of ill-posed initial value problems (4) the problem of rotational covariance (5) the problem of zero modes and (6) the problem of spontaneously broken symmetries.

Physics↗
DOE OSTI2024

Anomalous Hall crystals in rhombohedral multilayer graphene. II. General mechanism and a minimal model

Here we propose a minimal "three-patch model"for the anomalous Hall crystal (AHC), a topological electronic state that spontaneously breaks both time-reversal symmetry and continuous translation symmetry. The proposal for this state is inspired by the recently observed integer and fractional quantum Hall states in rhombohedral multilayer graphene at zero magnetic field. There, interaction effects appear to amplify the effects of a weak moiré potential, leading to the formation of stable, isolated Chern bands. It has been further shown that Chern bands are stabilized in mean-field calculations even without a moiré potential, enabling a realization of the AHC state. Our model is built on the dissection of the Brillouin zone into patches centered around high-symmetry points. Within this model, the wave functions at high-symmetry points fully determine the topology and energetics of the state. We extract two quantum geometrical phases of the noninteracting wave functions that control the stability of the topologically nontrivial AHC state. The model predicts that the AHC state wins over the topological trivial Wigner crystal in a wide range of parameters, and agrees very well with the results of full self-consistent Hartree-Fock calculations of the rhombohedral multilayer graphene Hamiltonian.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1997

AB Initio Study of the Structure and Spectroscopic Properties of Halogenated Thioperoxy Radicals

Thioperoxy (XSO or XOS) radicals exist in a variety of chemical environments, and they have as a consequence drawn some interest. HSO, an important species in the chemistry of the troposphere, has been examined both experimentally. The halogenated (X = F, Cl or Br) peroxy species and isovalent thioperoxy species have been studied less, but they too are potentially interesting because oxidized sulfur species and halogen sources are present in the atmosphere. Learning the fate of XSO and XOS radicals is important to understanding the atmospheric oxidation chemistry of sulfur compounds. Of these, FSO and ClSO are particularly interesting because they have been directly detected spectroscopically. Recent studies in our laboratory on the photochemistry of thionyl halides (X2SO; where X = F or Cl) have suggested new ways to generate XSO species. The laser-induced photodissociation of thionyl fluoride, F2SO, at 193 nm and thionyl chloride, ClSO, at 248 nm is characterized by a radical mechanism, X2SO -> XSO + X. The structure of FSO has been characterized experimentally by Endo et cd. employing microwave spectroscopy. Using the unrestricted Hartree-Fock (UHF) self-consistent field (SCF) method, Sakai and Morokuma computed the electronic structure of the ground (sup 2)A" and the first excited (sup 2)A' states of FSO. Electron correlation was not taken into account in their study. In a laser photodissociation experiment, Huber et al. identified ClSO mass spectromctrically. ClSO has also been detected in low temperature matrices by EPR and in the gas phase by far IR laser magnetic resonance. Although the structure of FSO is known in detail, the only study, experimental or theoretical, of CISO has been an ab initio HFSCF study by Hinchliffe. Electron correlation corrections were also excluded from this study. In order to better understand the isomerization and dissociation dynamics of the radical species, we have performed ab initio correlated studies of the potential energy surfaces (PES) of ClSO and its isomer ClOS at the QCISD(T)/6-31 G* level of theory. For FSO and FOS, more extensive QCISD/6-31 1G(2df) calculations have been possible, and the results are summarized here.

Munoz, Luis A.↗
DOE OSTI2025

Nonperturbative Lorentz violation and field quantization

Regimes of Lorentz-violating effective field theories are studied in which departures from Lorentz symmetry are nonperturbative. Within a free toy theory exhibiting Lorentz breakdown involving an operator of mass dimension three, it is shown that conventional methods suffice to achieve field quantization and Fock-space construction. However, the absence of an observer-invariant energy-positivity condition requires physical input beyond the free theory for the unambiguous identification of a ground state. An investigation of the role of thermodynamics in this context is instigated.

Ground state↗
DOE OSTI2020

The role of high-order electron correlation effects in a model system for non-valence correlation-bound anions

The diffusion Monte Carlo (DMC), auxiliary field quantum Monte Carlo (AFQMC), and equation-of-motion coupled cluster (EOM-CC) methods are used to calculate the electron binding energy (EBE) of the non-valence anion state of a model (H2O)4 cluster. Two geometries are considered, one at which the anion is unbound and the other at which it is bound in the Hartree–Fock (HF) approximation. It is demonstrated that DMC calculations can recover from the use of a HF trial wave function that has collapsed onto a discretized continuum solution, although larger EBEs are obtained when using a trial wave function for the anion that provides a more realistic description of the charge distribution and, hence, of the nodal surface. For the geometry at which the cluster has a non-valence correlation-bound anion, both the inclusion of triples in the EOM-CC method and the inclusion of supplemental diffuse d functions in the basis set are important. DMC calculations with suitable trial wave functions give EBE values in good agreement with our best estimate EOM-CC result. AFQMC using a trial wave function for the anion with a realistic electron density gives a value of the EBE nearly identical to the EOM-CC result when using the same basis set. For the geometry at which the anion is bound in the HF approximation, the inclusion of triple excitations in the EOM-CC calculations is much less important. The best estimate EOM-CC EBE value is in good agreement with the results of DMC calculations with appropriate trial wave functions.

Upadhyay, Shiv (ORCID:0000000285010501)↗
NASA NTRS1992

The 2Sigma(+)-2Pi separation in KO

The 2Sigma(+)-2Pi separation in KO is investigated using large basis sets and high levels of correlation treatment. Relativistic effects are included at the Dirac-Fock level and reduce the separation only slightly. The basis set superposition error is considered in detail. On the basis of these calculations, our best estimate places the 2Pi3/2 state about 200/cm above the ground 2Sigma(+) state, in agreement with our previous estimate.

Bauschlicher, Charles W., Jr.↗
DOE OSTI2024

Assessing Ground State Energy of Molecules and Energy Profile of the NH3 Capturing CO2 System Using the Quantum Computing Algorithms

Molecule size correlates with the number of electrons on electronic energies and strength of anharmonicity on vibrational properties, however, it is challenging to address using classical computing. In this study, variational quantum eigensolver (VQE) algorithm was implemented on a quantum simulator to quantify electronic and vibrational energies and reaction pathways of CO2 + NH3 = NH2COOH. The VQE-based Hartree-Fock-Embedding algorithm was adopted to benchmark electronic energies for a series of molecules (doi.org/10.1063/5.0188249) and quantify the reaction energy profile of the CO2 capture reaction (doi.org/10.1116/5.0137750). The generated reaction profile is in good agreement with the classical high-level Coupled-Cluster-Singles-and-Doubles (CCSD) results. The quantum computing algorithm also helps enhance the calculation of vibrational ground-state energies by considering the many-body coupling using the Vibrational Self-Consistent Field method, providing results for CO2 and NH3 molecules with accuracy comparable to the direct diagonalization method. Our approach indicates quantum computing can be applied to solve practical problems.

Lee, Yueh-Lin↗
DOE OSTI2023

High-performance strategies for the recent MRSF-TDDFT in GAMESS

Multiple ERI (Electron Repulsion Integral) tensor contractions (METC) with several matrices are ubiquitous in quantum chemistry. In response theories, the contraction operation, rather than ERI computations, can be the major bottleneck, as its computational demands are proportional to the multiplicatively combined contributions of the number of excited states and the kernel pre-factors. Here, this paper presents several high-performance strategies for METC. Optimal approaches involve either the data layout reformations of interim density and Fock matrices, the introduction of intermediate ERI quartet buffer, and loop-reordering optimization for a higher cache hit rate. The combined strategies remarkably improve the performance of the MRSF (mixed reference spin flip)-TDDFT (time-dependent density functional theory) by nearly 300%. The results of this study are not limited to the MRSF-TDDFT method and can be applied to other METC scenarios.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1980

Two-photon excitation cross section in light and intermediate atoms in frozen-core LS-coupling approximation

Using the method of explicit summation over the intermediate states two-photon absorption cross sections in light and intermediate atoms based on the simplistic frozen-core approximation and LS coupling have been formulated. Formulas for the cross section in terms of integrals over radial wave functions are given. Two selection rules, one exact and one approximate, valid within the stated approximations are derived. The formulas are applied to two-photon absorptions in nitrogen, oxygen, and chlorine. In evaluating the radial integrals, for low-lying levels, the Hartree-Fock wave functions, and for high-lying levels, hydrogenic wave functions obtained by the quantum-defect method have been used. A relationship between the cross section and the oscillator strengths is derived.

Omidvar, K.↗
NASA NTRS1991

The 2S(+) - 2P separation in KO

The 2S(+) - 2P separation in KO is investigated using large basis sets and high levels of correlation treatment. Relativistic effects are included at the Dirac-Fock level and reduce the separation only slightly. The basis set superposition error is considered in detail. On the basis of these calculations, our best estimate places the 2p sub 3/2 state about 200 cm(exp -1) above the ground 2 sigma(+) state in agreement with our previous estimate.

Bauschlicher, Charles W., Jr.↗