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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Theory of a double-quantum-dot spaser

We consider the influence of the number of quantum dots on spaser operation. It is shown that even in the presence of only two quantum dots, the spaser behaviour is qualitatively different from that of the previously studied spaser consisting of a nanoparticle and a single quantum dot. In particular, for nonzero detuning of resonant frequencies of a nanoparticle and quantum dots, an increase in the interaction constant between quantum dots first leads to a decrease in the spasing threshold and then to its growth and even the spasing breakdown. (nanostructures)

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

How low can vacuum energy go when your fields are finite-dimensional?

According to the holographic bound, there is only a finite density of degrees of freedom in space when gravity is taken into account. Conventional quantum field theory does not conform to this bound, since in this framework, infinitely many degrees of freedom may be localized to any given region of space. In this paper, we explore the viewpoint that quantum field theory may emerge from an underlying theory that is locally finite-dimensional, and we construct a locally finite-dimensional version of a Klein–Gordon scalar field using generalized Clifford algebras. Demanding that the finite-dimensional field operators obey a suitable version of the canonical commutation relations makes this construction essentially unique. Lastly, we then find that enforcing local finite dimensionality in a holographically consistent way leads to a huge suppression of the quantum contribution to vacuum energy, to the point that the theoretical prediction becomes plausibly consistent with observations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Embedding and partial resolution of complex cones over Fano threefolds

This work deals with the study of embeddings of toric Calabi–Yau fourfolds which are complex cones over the smooth Fano threefolds. In particular, we focus on finding various embeddings of Fano threefolds inside other Fano threefolds and study the partial resolution of the latter in hope to find new toric dualities. We find many diagrams possible for many of these Fano threefolds, but unfortunately, none of them are consistent quiver theories. We also obtain a quiver Chern–Simons theory which matches a theory known to the literature, thus providing an alternate method of obtaining it.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Primordial fluctuations from inflation in dRGT bimetric theory of gravity

We investigate primordial gravitational waves and curvature perturbations in de Rham-Gabadadze-Tolley (dRGT) bimetric gravity. We evaluate the power-spectra in the leading order in slow roll. Taking into account the decay of massive graviton, we find that the action up to the second order reduces to the Einstein theory with a non-minimally coupled scalar field, which is simplified to a minimally coupled model by conformal transformation. We also find that the tensor to scalar ratio for large field inflation with power law potential is larger than the general relativity counterpart for any choice of parameters in dRGT bimetric gravity. In addition, we confirm that the usual consistency relation holds and we have a steeper spectrum for gravitational waves.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Theory of long-lived nuclear spin states in methyl groups and quantum-rotor induced polarisation

Long-lived nuclear spin states have a relaxation time much longer than the longitudinal relaxation time T{sub 1}. Long-lived states extend significantly the time scales that may be probed with magnetic resonance, with possible applications to transport and binding studies, and to hyperpolarised imaging. Rapidly rotating methyl groups in solution may support a long-lived state, consisting of a population imbalance between states of different spin exchange symmetries. Here, we expand the formalism for describing the behaviour of long-lived nuclear spin states in methyl groups, with special attention to the hyperpolarisation effects observed in {sup 13}CH{sub 3} groups upon rapidly converting a material with low-barrier methyl rotation from the cryogenic solid state to a room-temperature solution [M. Icker and S. Berger, J. Magn. Reson. 219, 1 (2012)]. We analyse the relaxation properties of methyl long-lived states using semi-classical relaxation theory. Numerical simulations are supplemented with a spherical-tensor analysis, which captures the essential properties of methyl long-lived states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

TopoMS: Comprehensive topological exploration for molecular and condensed-matter systems

We introduce TopoMS, a computational tool enabling detailed topological analysis of molecular and condensed-matter systems, including the computation of atomic volumes and charges through the quantum theory of atoms in molecules, as well as the complete molecular graph. With roots in techniques from computational topology, and using a shared-memory parallel approach, TopoMS provides scalable, numerically robust, and topologically consistent analysis. TopoMS can be used as a command-line tool or with a GUI (graphical user interface), where the latter also enables an interactive exploration of the molecular graph. This paper presents algorithmic details of TopoMS and compares it with state-of-the-art tools: Bader charge analysis v1.0 (Arnaldsson et al., 01/11/17) and molecular graph extraction using Critic2 (Otero-de-la-Roza et al., Comput. Phys. Commun. 2014, 185, 1007). TopoMS not only combines the functionality of these individual codes but also demonstrates up to 4× performance gain on a standard laptop, faster convergence to fine-grid solution, robustness against lattice bias, and topological consistency. TopoMS is released publicly under BSD License.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Highly Textured Tin(II) Sulfide Thin Films Formed from Sheetlike Nanocrystal Inks

Highly textured tin(II) sulfide thin films are prepared from a nanocrystal ink comprised of high-aspect-ratio nanosheets. The orthorhombic nanosheets are synthesized colloidally to isolate lateral growth and minimize the presence of alternate crystal phases. The tin sulfide films deposited from the nanosheets exhibit pure elemental composition, micrometer-sized grains, and a remarkable degree of texturing. The films consist of lamellar stacking of nanosheets with some intercalation, and the average sheet thickness is ~30 nm. The SnS films have an indirect band gap of 1.23 eV, and density functional theory calculations indicate minimal quantum confinement contributions. The anisotropic electronic properties of tin sulfide are greatly intensified in films formed by this process, yielding an in-plane mobility of 5.7 cm 2 /(V s) but an out-of-plane resistivity as high as 30 kΩ cm. This work represents a new strategy for nanocrystal inks in which the nanocrystal morphology is tailored to direct film orientation, grain size, and transport properties. The method provides a route for the deposition of high-quality, layered semiconductor thin films with applications in photovoltaics and two-dimensional (2-D) electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Model of chiral spin liquids with Abelian and non-Abelian topological phases

In this article, we present a two-dimensional lattice model for quantum spin-1/2 for which the low-energy limit is governed by four flavors of strongly interacting Majorana fermions. We study this low-energy effective theory using two alternative approaches. The first consists of a mean-field approximation. The second consists of a random phase approximation (RPA) for the single-particle Green's functions of the Majorana fermions built from their exact forms in a certain one-dimensional limit. The resulting phase diagram consists of two competing chiral phases, one with Abelian and the other with non-Abelian topological order, separated by a continuous phase transition. Remarkably, the Majorana fermions propagate in the two-dimensional bulk, as in the Kitaev model for a spin liquid on the honeycomb lattice. We identify the vison fields, which are mobile (they are static in the Kitaev model) domain walls propagating along only one of the two space directions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Magnetic structure of A ≤ 10 nuclei using the Norfolk nuclear models with quantum Monte Carlo methods

Here we present quantum Monte Carlo calculations of magnetic moments, form factors, and densities of A ≤ 10 nuclei within a chiral effective field theory approach. We use the Norfolk two- and three-body chiral potentials and their consistent electromagnetic one- and two-nucleon current operators. We find that two-body contributions to the magnetic moment can be large (up to ≈ 33% in A = 9 systems). We study the model dependence of these observables and place particular emphasis on investigating their sensitivity to using different cutoffs to regulate the many-nucleon operators. Calculations of elastic magnetic form factors for A ≤ 10 nuclei show excellent agreement with the data out to momentum transfers q ≈ 3 fm -1 .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Self-interaction-corrected Kohn–Sham effective potentials using the density-consistent effective potential method

Density functional theory (DFT) and beyond-DFT methods are often used in combination with photoelectron spectroscopy to obtain physical insights into the electronic structure of molecules and solids. The Kohn–Sham eigenvalues are not electron removal energies except for the highest occupied orbital. The eigenvalues of the highest occupied molecular orbitals often underestimate the electron removal or ionization energies due to the self-interaction (SI) errors in approximate density functionals. Here, we adapt and implement the density-consistent effective potential method of Kohut, Ryabinkin, and Staroverov (2014) to obtain SI-corrected local effective potentials from the SI-corrected Fermi–Löwdin orbitals and density in the Fermi–Löwdin orbital self-interaction correction scheme. The implementation is used to obtain the density of states (photoelectron spectra) and HOMO–LUMO gaps for a set of molecules and polyacenes. Good agreement with experimental values is obtained compared to a range of SI uncorrected density functional approximations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Nuclear Quantum Effects on the Electronic Structure of Water and Ice

The electronic properties and optical response of ice and water are intricately shaped by their molecular structure, including the quantum mechanical nature of the hydrogen atoms. Despite numerous previous studies, a comprehensive understanding of the nuclear quantum effects (NQEs) on the electronic structure of water and ice at finite temperatures remains elusive. Here, we utilize molecular simulations that harness efficient machine-learning potentials and many-body perturbation theory to assess how NQEs impact the electronic bands of water and hexagonal ice. By comparing path-integral and classical simulations, we find that NQEs lead to a larger renormalization of the fundamental gap of ice, compared to that of water, ultimately yielding similar bandgaps in the two systems, consistent with experimental estimates. Our calculations suggest that the increased quantum mechanical delocalization of protons in ice, relative to water, is a key factor leading to the enhancement of NQEs on the electronic structure of ice.

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

Repartitioning the Hamiltonian in many-body second-order Brillouin–Wigner perturbation theory: Uncovering new size-consistent models

Second-order Møller-Plesset perturbation theory is well-known as a computationally inexpensive approach to the electron correlation problem that is size-consistent with a size-consistent reference but fails to be regular. On the other hand, the less well-known many-body version of Brillouin-Wigner perturbation theory has the reverse properties: it is regular but fails to be size-consistent when used with the standard MP partitioning. Consequently, its widespread use remains limited. In this work, we analyze the ways in which it is possible to use alternative non-MP partitions of the Hamiltonian to yield variants of BW2 that are size-consistent as well as regular. We show that there is a vast space of such BW2 theories and also show that it is possible to define a repartitioned BW2 theory from the ground state density alone, which regenerates the exact correlation energy. We also provide a general recipe for deriving regular, size-consistent, and size-extensive partitions from physically meaningful components, and we apply the result to small model systems. The scope of these results appears to further set the stage for a revival of BW2 in quantum chemistry.

Ab initio perturbation↗
DOE OSTI2015

A new look at the position operator in quantum theory

The postulate that coordinate and momentum representations are related to each other by the Fourier transform has been accepted from the beginning of quantum theory by analogy with classical electrodynamics. As a consequence, an inevitable effect in standard theory is the wave packet spreading (WPS) of the photon coordinate wave function in directions perpendicular to the photon momentum. This leads to the following paradoxes: if the major part of photons emitted by stars are in wave packet states (what is the most probable scenario) then we should see not separate stars but only an almost continuous background from all stars; no anisotropy of the CMB radiation should be observable; data on gamma-ray bursts, signals from directional radio antennas (in particular, in experiments on Shapiro delay) and signals from pulsars show no signs of WPS. In addition, a problem arises why there are no signs of WPS for protons in the LHC ring. We argue that the above postulate is based neither on strong theoretical arguments nor on experimental data and propose a new consistent definition of the position operator. Then WPS in directions perpendicular to the particle momentum is absent and the paradoxes are resolved. Different components of the new position operator do not commute with each other and, as a consequence, there is no wave function in coordinate representation. Implications of the results for entanglement, quantum locality and the problem of time in quantum theory are discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

High-resolution electron spectroscopy of lanthanide (Ce, Pr, and Nd) complexes of cyclooctatetraene: The role of 4f electrons

Cerium, praseodymium, and neodymium complexes of 1,3,5,7-cyclooctatetraene (COT) complexes were produced in a laser-vaporization metal cluster source and studied by pulsed-field ionization zero electron kinetic energy spectroscopy and quantum chemical calculations. The computations included the second-order Moller-Plesset perturbation theory, the coupled cluster method with single, double, and perturbative triple excitations, and the state-average complete active space self-consistent field method. The spectrum of each complex exhibits multiple band systems and is assigned to ionization of several low-energy electronic states of the neutral complex. This observation is different from previous studies of M(COT) (M = Sc, Y, La, and Gd), for which a single band system was observed. The presence of the multiple low-energy electronic states is caused by the splitting of the partially filled lanthanide 4f orbitals in the ligand field, and the number of the low-energy states increases rapidly with increasing number of the metal 4f electrons. On the other hand, the 4f electrons have a small effect on the geometries and vibrational frequencies of these lanthanide complexes.

36 MATERIALS SCIENCE↗
DOE OSTI2014

On the initial state and consistency relations

We study the effect of the initial state on the consistency conditions for adiabatic perturbations. In order to be consistent with the constraints of General Relativity, the initial state must be diffeomorphism invariant. As a result, we show that initial wavefunctional/density matrix has to satisfy a Slavnov-Taylor identity similar to that of the action. We then investigate the precise ways in which modified initial states can lead to violations of the consistency relations. We find two independent sources of violations: i) the state can include initial non-Gaussianities; ii) even if the initial state is Gaussian, such as a Bogoliubov state, the modified 2-point function can modify the q-vector → 0 analyticity properties of the vertex functional and result in violations of the consistency relations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Electronic structure of mononuclear Cu-based molecule from density-functional theory with self-interaction correction

In this paper, we investigate the electronic structure of a planar mononuclear Cu-based molecule [Cu(C 6 H 4 S 2 ) 2 ] z in two oxidation states ( z = –2, –1) using density-functional theory (DFT) with Fermi–Löwdin orbital (FLO) self-interaction correction (SIC). The dianionic Cu-based molecule was proposed to be a promising qubit candidate. Self-interaction error within approximate DFT functionals renders severe delocalization of electron and spin densities arising from 3 d orbitals. The FLO-SIC method relies on optimization of Fermi–Löwdin orbital descriptors (FODs) with which localized occupied orbitals are constructed to create SIC potentials. Starting with many initial sets of FODs, we employ a frozen-density loop algorithm within the FLO-SIC method to study the Cu-based molecule. We find that the electronic structure of the molecule remains unchanged despite somewhat different final FOD configurations. In the dianionic state (spin S = 1/2), FLO-SIC spin density originates from the Cu d and S p orbitals with an approximate ratio of 2:1, in quantitative agreement with multireference calculations, while in the case of SIC-free DFT, the orbital ratio is reversed. Overall, FLO-SIC lowers the energies of the occupied orbitals and, in particular, the 3 d orbitals unhybridized with the ligands significantly, which substantially increases the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) compared to SIC-free DFT results. The FLO-SIC HOMO–LUMO gap of the dianionic state is larger than that of the monoanionic state, which is consistent with experiment. Our results suggest a positive outlook of the FLO-SIC method in the description of magnetic exchange coupling within 3 d -element-based systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

An effective theory of quarkonia in QCD matter

For heavy quarkonia of moderate energy, we generalize the relevant successful theory, non-relativistic Quantum Chromodynamics (NRQCD), to include interactions in nuclear matter. The new resulting theory, NRQCD with Glauber gluons, provides for the first time a universal microscopic description of the interaction of heavy quarkonia with a strongly interacting medium, consistently applicable to a range of phases, such as cold nuclear matter, dense hadron gas, and quark-gluon plasma. The effective field theory we present in this work is derived from first principles and is an important step forward in understanding the common trends in proton-nucleus and nucleus-nucleus data on quarkonium suppression.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Global particle simulation of lower hybrid wave propagation and mode conversion in tokamaks

Particle-in-cell simulation of lower hybrid (LH) waves in core plasmas is presented with a realistic electron-to-ion mass ratio in toroidal geometry. Due to the fact that LH waves mainly interact with electrons to drive the current, ion dynamic is described by cold fluid equations for simplicity, while electron dynamic is described by drift kinetic equations. This model could be considered as a new method to study LH waves in tokamak plasmas, which has advantages in nonlinear simulations. The mode conversion between slow and fast waves is observed in the simulation when the accessibility condition is not satisfied, which is consistent with the theory. The poloidal spectrum upshift and broadening effects are observed during LH wave propagation in the toroidal geometry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗