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Results for “Consistent Quantum 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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Fractons and Exotic Symmetries from Branes

The emerging study of fractons, a new type of quasi-particle with restricted mobility, has motivated the construction of several classes of interesting continuum quantum field theories with novel properties. One such class consists of foliated field theories which, roughly, are built by coupling together fields supported on the leaves of foliations of spacetime. Another approach, which we refer to as exotic field theory, focuses on constructing Lagrangians consistent with special symmetries (like subsystem symmetries) that are adjacent to fracton physics. A third framework is that of infinite-component Chern-Simons theories, which attempts to generalize the role of conventional Chern-Simons theory in describing (2+1)D Abelian topological order to fractonic order in (3+1)D. The study of these theories is ongoing, and many of their properties remain to be understood. Historically, it has been fruitful to study QFTs by embedding them into string theory. One way this can be done is via D-branes, extended objects whose dynamics can, at low energies, be described in terms of conventional quantum field theory. Further, QFTs that can be realized in this way can then be analyzed using the rich mathematical and physical structure of string theory. In this paper, we show that foliated field theories, exotic field theories, and infinite-component Chern-Simons theories can all be realized on the world-volumes of branes. We hope that these constructions will ultimately yield valuable insights into the physics of these interesting field theories.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

On the equivalence of LIST and DIIS methods for convergence acceleration

Self-consistent field extrapolation methods play a pivotal role in quantum chemistry and electronic structure theory. We, here, demonstrate the mathematical equivalence between the recently proposed family of LIST methods [Wang et al., J. Chem. Phys. 134, 241103 (2011); Y. K. Chen and Y. A. Wang, J. Chem. Theory Comput. 7, 3045 (2011)] and the general form of Pulay’s DIIS [Chem. Phys. Lett. 73, 393 (1980); J. Comput. Chem. 3, 556 (1982)] with specific error vectors. Our results also explain the differences in performance among the various LIST methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Towards quantum black hole microstates

Abstract We study the cohomology of local BPS operators in$$ \mathcal{N} $$ N = 4 Yang-Mills theory. The finiteNcohomologies consist of the graviton part (subject to the stringy exclusion principle) and the rest which may describe black hole microstates in quantum AdS/CFT. We construct an infinite tower of non-graviton cohomologies in the SU(2) theory and study to what extent they simulate quantum black holes. We find signals for partial no-hair behaviors by showing that certain gravitons are forbidden to dress these cohomologies. This is in qualitative agreement with the perturbative hairs allowed around black holes, which also leads us to a natural setup to construct hairy BPS black holes. The cohomologies are simpler to study in the BMN matrix model truncation of the classical field theory.

Physics↗
DOE OSTI2015

Large-Scale First-Principles Molecular Dynamics Simulations with Electrostatic Embedding: Application to Acetylcholinesterase Catalysis

Enzymes are complicated solvated systems that typically require many atoms to simulate their function with any degree of accuracy. We have recently developed numerical techniques for large scale First-Principles molecular dynamics simulations and applied them to study the enzymatic reaction catalyzed by acetylcholinesterase. We carried out Density functional theory calculations for a quantum mechanical (QM) sub- system consisting of 612 atoms with an O(N) complexity finite-difference approach. The QM sub-system is embedded inside an external potential field representing the electrostatic effect due to the environment. We obtained finite temperature sampling by First-Principles molecular dynamics for the acylation reaction of acetylcholine catalyzed by acetylcholinesterase. Our calculations shows two energies barriers along the reaction coordinate for the enzyme catalyzed acylation of acetylcholine. In conclusion, the second barrier (8.5 kcal/mole) is rate-limiting for the acylation reaction and in good agreement with experiment.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Fermions, quantum gravity, and holography in two dimensions

We study a model comprising N flavors of Kähler Dirac fermion propagating on a triangulated two-dimensional disk which is constrained to have a negative average bulk curvature. Dirichlet boundary conditions are chosen for the fermions. Quantum fluctuations of the geometry are included by summing over all possible triangulations consistent with these constraints. We show in the limit N → ∞ that the partition function is dominated by a regular triangulation of two-dimensional hyperbolic space. We use strong coupling expansions and Monte Carlo simulation to show that in this limit boundary correlators of the fermions have a power law dependence on boundary separation as one expects from holography. However, we argue that this behavior breaks down for any finite number of massive fields in the thermodynamic limit and quantum fluctuations of the bulk geometry drive the theory into a nonholographic phase. In contrast, for massless fermions, we find evidence that the boundary is conformal even for finite N . This is consistent with theoretical results in quantum Liouville theory. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2017

Quantum break-time of de Sitter

The quantum break-time of a system is the time-scale after which its true quantum evolution departs from the classical mean field evolution. For capturing it, a quantum resolution of the classical background—e.g., in terms of a coherent state—is required. In this paper, we first consider a simple scalar model with anharmonic oscillations and derive its quantum break-time. Next, following [1], we apply these ideas to de Sitter space. We formulate a simple model of a spin-2 field, which for some time reproduces the de Sitter metric and simultaneously allows for its well-defined representation as quantum coherent state of gravitons. The mean occupation number N of background gravitons turns out to be equal to the de Sitter horizon area in Planck units, while their frequency is given by the de Sitter Hubble parameter. In the semi-classical limit, we show that the model reproduces all the known properties of de Sitter, such as the redshift of probe particles and thermal Gibbons-Hawking radiation, all in the language of quantum S -matrix scatterings and decays of coherent state gravitons. Most importantly, this framework allows to capture the 1/ N -effects to which the usual semi-classical treatment is blind. They violate the de Sitter symmetry and lead to a finite quantum break-time of the de Sitter state equal to the de Sitter radius times N . We also point out that the quantum-break time is inversely proportional to the number of particle species in the theory. Thus, the quantum break-time imposes the following consistency condition: older and species-richer universes must have smaller cosmological constants. For the maximal, phenomenologically acceptable number of species, the observed cosmological constant would saturate this bound if our Universe were 10{sup 100} years old in its entire classical history.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein–Zernike self-consistent field approach

In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein–Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple S{sub N}2 reaction (Cl{sup −} + CH{sub 3}Cl → ClCH{sub 3} + Cl{sup −}) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Magnetism induced by excess electrons trapped at diamagnetic edge-quantum well in multi-layer graphene

In this paper, we clarified a robust mechanism of magnetism generated by excess electrons captured by edge-quantum well of diamagnetic armchair edges. Consistency between density functional theory calculations and electron cyclotron resonance experiments verified that: (1) Multi-layer armchair nanoribbons are stable with proper amounts of excess electrons which can provide net spin; (2) Since under-coordination induces lattice relaxation and potential well modulation, electrons tend to be trapped at edges; and (3) Neither large amount of excess electrons nor positive charges can induce magnetism. This work shed light on the development of graphene devices in its magnetic applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Einstein–Cartan gravity, Asymptotic Safety, and the running Immirzi parameter

In this paper we analyze the functional renormalization group flow of quantum gravity on the Einstein–Cartan theory space. The latter consists of all action functionals depending on the spin connection and the vielbein field (co-frame) which are invariant under both spacetime diffeomorphisms and local frame rotations. In the first part of the paper we develop a general methodology and corresponding calculational tools which can be used to analyze the flow equation for the pertinent effective average action for any truncation of this theory space. In the second part we apply it to a specific three-dimensional truncated theory space which is parametrized by Newton’s constant, the cosmological constant, and the Immirzi parameter. A comprehensive analysis of their scale dependences is performed, and the possibility of defining an asymptotically safe theory on this hitherto unexplored theory space is investigated. In principle Asymptotic Safety of metric gravity (at least at the level of the effective average action) is neither necessary nor sufficient for Asymptotic Safety on the Einstein–Cartan theory space which might accommodate different “universality classes” of microscopic quantum gravity theories. Nevertheless, we do find evidence for the existence of at least one non-Gaussian renormalization group fixed point which seems suitable for the Asymptotic Safety construction in a setting where the spin connection and the vielbein are the fundamental field variables. -- Highlights: •A functional RG equation for a first order formulation of gravity is constructed. •The theory space constituted by tetrad and spin connection variables is explored. •The RG equation is solved in a 3 dimensional truncation of theory space. •The flow of Newton’s constant, the cosmological constant and the Immirzi parameter is analyzed. •Evidence for the nonperturbative renormalizability of the theory is found.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

A quantum trajectory picture of single photon absorption and energy transport in photosystem II

Here, we use quantum trajectory theory to study the dynamics of the first step in photosynthesis for a single photon interacting with photosystem II (PSII). By considering individual trajectories we are able to look beyond the ensemble average dynamics to compute the PSII system evolution conditioned upon individual photon counting measurements. Measurements of the transmitted photon beam strongly affects the system state, since detection of an outgoing photon confirms that the PSII must be in the electronic ground state, while a null measurement implies it is in an excited electronic state. We show that under ideal conditions, observing the null result transforms a state with a low excited state population to a state with nearly all population contained in the excited states. We study the PSII dynamics conditioned on such photon counting for both a pure excitonic model of PSII and a more realistic model with exciton-phonon coupling to a dissipative phononic environment. In the absence of such coupling, we show that the measured fluorescence rates show oscillations constituting a photon-counting witness of excitonic coherence. Excitonic coupling to the phonon environment has a strong effect on the observed rates of fluorescence, damping the oscillations. Addition of non-radiative decay and incoherent transitions to radical pair states in the reaction center to the phononic model allows extraction of a quantum efficiency of 92.5% from the long-time evolution, consistent with bulk experimental measurements.

Coherent states↗
DOE OSTI2013

Quantum Geometry in the Lab

Standard particle theory is based on quantized matter embedded in a classical geometry. Here, a complementary model is proposed, based on classical matter -- massive bodies, without quantum properties -- embedded in a quantum geometry. It does not describe elementary particles, but may be a better, fully consistent quantum description for position states in laboratory-scale systems. Gravitational theory suggests that the geometrical quantum system has an information density of about one qubit per Planck length squared. If so, the model here predicts that the quantum uncertainty of geometry creates a new form of noise in the position of massive bodies, detectable by interferometers.

Hogan, Craig↗
DOE OSTI2024

Distinguishing homolytic vs heterolytic bond dissociation of phenylsulfonium cations with localized active space methods

Modeling chemical reactions with quantum chemical methods is challenging when the electronic structure varies significantly throughout the reaction and when electronic excited states are involved. Multireference methods, such as complete active space self-consistent field (CASSCF), can handle these multiconfigurational situations. However, even if the size of the needed active space is affordable, in many cases, the active space does not change consistently from reactant to product, causing discontinuities in the potential energy surface. The localized active space SCF (LASSCF) is a cheaper alternative to CASSCF for strongly correlated systems with weakly correlated fragments. The method is used for the first time to study a chemical reaction, namely the bond dissociation of a mono-, di-, and triphenylsulfonium cation. LASSCF calculations generate smooth potential energy scans more easily than the corresponding, more computationally expensive CASSCF calculations while predicting similar bond dissociation energies. Furthermore, our calculations suggest a homolytic bond cleavage for di- and triphenylsulfonium and a heterolytic pathway for monophenylsulfonium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

The UV fate of anomalous U(1)s and the Swampland

Massive U(1) gauge theories featuring parametrically light vectors are suspected to belong in the Swampland of consistent EFTs that cannot be embedded into a theory of quantum gravity. We study four-dimensional, chiral U(1) gauge theories that appear anomalous over a range of energies up to the scale of anomaly-cancelling massive chiral fermions. We show that such theories must be UV-completed at a finite cutoff below which a radial mode must appear, and cannot be decoupled — a Stückelberg limit does not exist. When the infrared fermion spectrum contains a mixed U(1)-gravitational anomaly, this class of theories provides a toy model of a boundary into the Swampland, for sufficiently small values of the vector mass. In this context, we show that the limit of a parametrically light vector comes at the cost of a quantum gravity scale that lies parametrically below MP1, and our result provides field theoretic evidence for the existence of a Swampland of EFTs that is disconnected from the subset of theories compatible with a gravitational UV-completion. Moreover, when the low energy theory also contains a U(1) 3 anomaly, the Weak Gravity Conjecture scale makes an appearance in the form of a quantum gravity cutoff for values of the gauge coupling above a certain critical size.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Size Dependence of S-bonding on (111) Facets of Cu Nanoclusters

We demonstrate a strong damped oscillatory size dependence of the adsorption energy for sulfur on the (111) facets of tetrahedral Cu nanoclusters up to sizes of ~300 atoms. This behavior reflects quantum size effects. Consistent results are obtained from density functional theory analyses utilizing either atomic orbital or plane-wave bases and using the same Perdew–Burke–Ernzerhof functional. Behavior is interpreted via molecular orbitals (MO), density of states (DOS), and crystal orbital Hamilton population (COHP) analyses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Revisiting Photoemission and Inverse Photoemission Spectra of Nickel Oxide from First Principles: Implications for Solar Energy Conversion

We use two different ab initio quantum mechanics methods, complete active space self-consistent field theory applied to electrostatically embedded clusters and periodic many-body G₀W₀ calculations, to reanalyze the states formed in nickel(II) oxide upon electron addition and ionization. In agreement with interpretations of earlier measurements, we find that the valence and conduction band edges consist of oxygen and nickel states, respectively. However, contrary to conventional wisdom, we find that the oxygen states of the valence band edge are localized whereas the nickel states at the conduction band edge are delocalized. We argue that these characteristics may lead to low electron-hole recombination and relatively efficient electron transport, which, coupled with band gap engineering, could produce higher solar energy conversion efficiency compared to that of other transition-metal oxides. Both methods find a photoemission/inverse-photoemission gap of 3.6-3.9 eV, in good agreement with the experimental range, lending credence to our analysis of the electronic structure of NiO.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2012

Topological BF models with maximal field spectra: Consistent self-interactions

Taking into account the recent developments in alternative descriptions of gravity via topological BF models, all consistent self-interactions of such theories with maximal field spectra in D=4,5,6 are analyzed in order to facilitate further generalizations to an arbitrary D. For convenience, the deformation of the solution to the master equation in the context of the BRST-antifield formalism is used as a general method of constructing consistent interacting gauge field theories. Also, commonly used hypotheses on quantum field theories on Minkowski space-times are employed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Oak Ridge Wang-Landau (OWL)

The code is a set of first-principles based thermodynamic properties calculations for materials properties at finite temperature. It provides a collection of commonly used Monte Carlo algorithms, interfaced with a few external codes that carry out density functional theory calculations, such as Quantum Espresso and Local Self-consistent Multiple Scattering. The code provides high accuracy thermodynamic calculations that are comparable to real-world materials properties.

Li, YingWai↗
DOE OSTI2012

Substructure of Highly Boosted Massive Jets

Modern particle accelerators enable researchers to study new high energy frontiers which have never been explored before. This realm opens possibilities to further examine known fields such as Quantum Chromodynamics. In addition, it allows searching for new physics and setting new limits on the existence of such. This study examined the substructure of highly boosted massive jets measured by the CDF II detector. Events from 1.96 TeV proton-antiproton collisions at the Fermilab Tevatron Collider were collected out of a total integrated luminosity of 5.95 fb$^{-1}$. They were selected to have at least one jet with transverse momentum above 400 GeV/c. The jet mass, angularity, and planar flow were measured and compared with predictions of perturbative Quantum Chromodynamics, and were found to be consistent with the theory. A search for boosted top quarks was conducted and resulted in an upper limit on the production cross section of such top quarks.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗