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At least 667 records · Page 37

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DOE OSTI2013

Self-consistent mean-field theory of size distribution narrowing during ramped temperature ion beam synthesis

A simple mathematical argument explains a recently identified route for the ion beam synthesis of nanoclusters with a narrowed size distribution. The key idea is that growth conditions for which the average nanocluster size is increasing rapidly can lead to narrowed size distributions. Modeling candidate processes using a self-consistent, mean-field theory shows that normalized nanocluster size distributions with full-width at half-maximum of 17% of the average can be attained.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Introducing constricted variational density functional theory in its relaxed self-consistent formulation (RSCF-CV-DFT) as an alternative to adiabatic time dependent density functional theory for studies of charge transfer transitions

We have applied the relaxed and self-consistent extension of constricted variational density functional theory (RSCF-CV-DFT) for the calculation of the lowest charge transfer transitions in the molecular complex X-TCNE between X = benzene and TCNE = tetracyanoethylene. Use was made of functionals with a fixed fraction (α) of Hartree-Fock exchange ranging from α = 0 to α = 0.5 as well as functionals with a long range correction (LC) that introduces Hartree-Fock exchange for longer inter-electronic distances. A detailed comparison and analysis is given for each functional between the performance of RSCF-CV-DFT and adiabatic time-dependent density functional theory (TDDFT) within the Tamm-Dancoff approximation. It is shown that in this particular case, all functionals afford the same reasonable agreement with experiment for RSCF-CV-DFT whereas only the LC-functionals afford a fair agreement with experiment using TDDFT. We have in addition calculated the CT transition energy for X-TCNE with X = toluene, o-xylene, and naphthalene employing the same functionals as for X = benzene. It is shown that the calculated charge transfer excitation energies are in as good agreement with experiment as those obtained from highly optimized LC-functionals using adiabatic TDDFT. We finally discuss the relation between the optimization of length separation parameters and orbital relaxation in the RSCF-CV-DFT scheme.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

The right circular polarized waves in the three-dimensional anisotropic dispersive photonic crystals consisting of the magnetized plasma and uniaxial material as the Faraday effects considered

In this paper, the properties of the right circular polarized (RCP) waves in the three-dimensional (3D) dispersive photonic crystals (PCs) consisting of the magnetized plasma and uniaxial material with face-centered-cubic (fcc) lattices are theoretically investigated by the plane wave expansion method, which the homogeneous anisotropic dielectric spheres (the uniaxial material) immersed in the magnetized plasma background, as the Faraday effects of magnetized plasma are considered (the incidence electromagnetic wave vector is parallel to the external magnetic field at any time). The equations for calculating the anisotropic photonic band gaps (PBGs) for the RCP waves in the first irreducible Brillouin zone are theoretically deduced. The anisotropic PBGs and a flatbands region can be obtained. The effects of the ordinary-refractive index, extraordinary-refractive index, anisotropic dielectric filling factor, plasma frequency, and plasma cyclotron frequency (the external magnetic field) on the properties of first two anisotropic PBGs for the RCP waves are investigated in detail, respectively. The numerical results show that the anisotropy can open partial band gaps in fcc lattices at U and W points, and the complete PBGs for the RCP waves can be achieved compared to the conventional 3D dispersive PCs composed of the magnetized plasma and isotropic material. It is also shown that the first two anisotropic PBGs can be tuned by those parameters as mentioned above. Those PBGs can be enlarged by introducing the uniaxial material into such 3D PCs as the Faraday effects are considered.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2014

Improved master equation approach to quantum transport: From Born to self-consistent Born approximation

Beyond the second-order Born approximation, we propose an improved master equation approach to quantum transport under self-consistent Born approximation. The basic idea is to replace the free Green's function in the tunneling self-energy diagram by an effective reduced propagator under the Born approximation. This simple modification has remarkable consequences. It not only recovers the exact results for quantum transport through noninteracting systems under arbitrary voltages, but also predicts the challenging nonequilibrium Kondo effect. Compared to the nonequilibrium Green's function technique that formulates the calculation of specific correlation functions, the master equation approach contains richer dynamical information to allow more efficient studies for such as the shot noise and full counting statistics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Synchronization in node of complex networks consist of complex chaotic system

A new synchronization method is investigated for node of complex networks consists of complex chaotic system. When complex networks realize synchronization, different component of complex state variable synchronize up to different scaling complex function by a designed complex feedback controller. This paper change synchronization scaling function from real field to complex field for synchronization in node of complex networks with complex chaotic system. Synchronization in constant delay and time-varying coupling delay complex networks are investigated, respectively. Numerical simulations are provided to show the effectiveness of the proposed method.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Critical interpretation of CH– and OH– stretching regions for infrared spectra of methanol clusters (CH{sub 3}OH){sub n} (n = 2–5) using self-consistent-charge density functional tight-binding molecular dynamics simulations

Vibrational infrared (IR) spectra of gas-phase O–H⋅⋅⋅O methanol clusters up to pentamer are simulated using self-consistent-charge density functional tight-binding method using two distinct methodologies: standard normal mode analysis and Fourier transform of the dipole time-correlation function. The twofold simulations aim at the direct critical assignment of the C–H stretching region of the recently recorded experimental spectra [H.-L. Han, C. Camacho, H. A. Witek, and Y.-P. Lee, J. Chem. Phys. 134, 144309 (2011)]. Both approaches confirm the previous assignment (ibid.) of the C–H stretching bands based on the B3LYP/ANO1 harmonic frequencies, showing that ν{sub 3}, ν{sub 9}, and ν{sub 2} C–H stretching modes of the proton-accepting (PA) and proton-donating (PD) methanol monomers experience only small splittings upon the cluster formation. This finding is in sharp discord with the assignment based on anharmonic B3LYP/VPT2/ANO1 vibrational frequencies (ibid.), suggesting that some procedural faults, likely related to the breakdown of the perturbational vibrational treatment, led the anharmonic calculations astray. The IR spectra based on the Fourier transform of the dipole time-correlation function include new, previously unaccounted for physical factors such as non-zero temperature of the system and large amplitude motions of the clusters. The elevation of temperature results in a considerable non-homogeneous broadening of the observed IR signals, while the presence of large-amplitude motions (methyl group rotations and PA-PD flipping), somewhat surprisingly, does not introduce any new features in the spectrum.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the post-d main group elements Ga–Rn

New correlation consistent basis sets, cc-pVnZ-PP-F12 (n = D, T, Q), for all the post-d main group elements Ga–Rn have been optimized for use in explicitly correlated F12 calculations. The new sets, which include not only orbital basis sets but also the matching auxiliary sets required for density fitting both conventional and F12 integrals, are designed for correlation of valence sp, as well as the outer-core d electrons. The basis sets are constructed for use with the previously published small-core relativistic pseudopotentials of the Stuttgart-Cologne variety. Benchmark explicitly correlated coupled-cluster singles and doubles with perturbative triples [CCSD(T)-F12b] calculations of the spectroscopic properties of numerous diatomic molecules involving 4p, 5p, and 6p elements have been carried out and compared to the analogous conventional CCSD(T) results. In general the F12 results obtained with a n-zeta F12 basis set were comparable to conventional aug-cc-pVxZ-PP or aug-cc-pwCVxZ-PP basis set calculations obtained with x = n + 1 or even x = n + 2. The new sets used in CCSD(T)-F12b calculations are particularly efficient at accurately recovering the large correlation effects of the outer-core d electrons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Self-consistent iteration procedure in analyzing reflectivity and spectroscopic ellipsometry data of multilayered materials and their interfaces

For multilayered materials, reflectivity depends on the complex dielectric function of all the constituent layers, and a detailed analysis is required to separate them. Furthermore, for some cases, new quantum states can occur at the interface which may change the optical properties of the material. In this paper, we discuss various aspects of such analysis, and present a self-consistent iteration procedure, a versatile method to extract and separate the complex dielectric function of each individual layer of a multilayered system. As a case study, we apply this method to LaAlO{sub 3}/SrTiO{sub 3} heterostructure in which we are able to separate the effects of the interface from the LaAlO{sub 3} film and the SrTiO{sub 3} substrate. Our method can be applied to other complex multilayered systems with various numbers of layers.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2014

Self-consistent fluid modeling and simulation on a pulsed microwave atmospheric-pressure argon plasma jet

In present study, a pulsed lower-power microwave-driven atmospheric-pressure argon plasma jet has been introduced with the type of coaxial transmission line resonator. The plasma jet plume is with room air temperature, even can be directly touched by human body without any hot harm. In order to study ionization process of the proposed plasma jet, a self-consistent hybrid fluid model is constructed in which Maxwell's equations are solved numerically by finite-difference time-domain method and a fluid model is used to study the characteristics of argon plasma evolution. With a Guass type input power function, the spatio-temporal distributions of the electron density, the electron temperature, the electric field, and the absorbed power density have been simulated, respectively. The simulation results suggest that the peak values of the electron temperature and the electric field are synchronous with the input pulsed microwave power but the maximum quantities of the electron density and the absorbed power density are lagged to the microwave power excitation. In addition, the pulsed plasma jet excited by the local enhanced electric field of surface plasmon polaritons should be the discharge mechanism of the proposed plasma jet.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase

Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these limitations can be traced down to two approaches: methods that treat a small subset of the degrees of freedom with rigorous quantum mechanics, considering the rest of the system as a static or classical environment, and methods that treat the whole system quantum mechanically, but using approximate dynamics. Here, we perform a systematic comparison between these two philosophies for the description of quantum effects in vibrational spectroscopy, taking the Embedded Local Monomer model and a mixed quantum-classical model as representatives of the first family of methods, and centroid molecular dynamics and thermostatted ring polymer molecular dynamics as examples of the latter. We use as benchmarks D{sub 2}O doped with HOD and pure H{sub 2}O at three distinct thermodynamic state points (ice Ih at 150 K, and the liquid at 300 K and 600 K), modeled with the simple q-TIP4P/F potential energy and dipole moment surfaces. With few exceptions the different techniques yield IR absorption frequencies that are consistent with one another within a few tens of cm{sup −1}. Comparison with classical molecular dynamics demonstrates the importance of nuclear quantum effects up to the highest temperature, and a detailed discussion of the discrepancies between the various methods let us draw some (circumstantial) conclusions about the impact of the very different approximations that underlie them. Such cross validation between radically different approaches could indicate a way forward to further improve the state of the art in simulations of condensed-phase quantum dynamics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Pressure tensor in the presence of velocity shear: Stationary solutions and self-consistent equilibria

Observations and numerical simulations of laboratory and space plasmas in almost collisionless regimes reveal anisotropic and non-gyrotropic particle distribution functions. We investigate how such states can persist in the presence of a sheared flow. We focus our attention on the pressure tensor equation in a magnetized plasma and derive analytical self-consistent plasma equilibria which exhibit a novel asymmetry with respect to the magnetic field direction. These results are relevant for investigating, within fluid models that retain the full pressure tensor dynamics, plasma configurations where a background shear flow is present.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2014

Vibrational frequency scaling factors for correlation consistent basis sets and the methods CC2 and MP2 and their spin-scaled SCS and SOS variants

We present scaling factors for vibrational frequencies calculated within the harmonic approximation and the correlated wave-function methods coupled cluster singles and doubles model (CC2) and Møller-Plesset perturbation theory (MP2) with and without a spin-component scaling (SCS or spin-opposite scaling (SOS)). Frequency scaling factors and the remaining deviations from the reference data are evaluated for several non-augmented basis sets of the cc-pVXZ family of generally contracted correlation-consistent basis sets as well as for the segmented contracted TZVPP basis. We find that the SCS and SOS variants of CC2 and MP2 lead to a slightly better accuracy for the scaled vibrational frequencies. The determined frequency scaling factors can also be used for vibrational frequencies calculated for excited states through response theory with CC2 and the algebraic diagrammatic construction through second order and their spin-component scaled variants.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Properties of hadronic systems according to the non-extensive self-consistent thermodynamics

The non-extensive self-consistent theory describing the thermodynamics of hadronic systems at high temperatures is used to derive some thermodynamical quantities, as pressure, entropy, speed of sound and trace-anomaly. The calculations are free of fitting parameters, and the results are compared to lattice QCD calculations, showing a good agreement between theory and data up to temperatures around 175 MeV. Above this temperature the effects of a singularity in the partition function at T{sub o} = 192 MeV results in a divergent behaviour in respect with the lattice calculation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2015

Self-consistent continuum solvation for optical absorption of complex molecular systems in solution

We introduce a new method to compute the optical absorption spectra of complex molecular systems in solution, based on the Liouville approach to time-dependent density-functional perturbation theory and the revised self-consistent continuum solvation model. The former allows one to obtain the absorption spectrum over a whole wide frequency range, using a recently proposed Lanczos-based technique, or selected excitation energies, using the Casida equation, without having to ever compute any unoccupied molecular orbitals. The latter is conceptually similar to the polarizable continuum model and offers the further advantages of allowing an easy computation of atomic forces via the Hellmann-Feynman theorem and a ready implementation in periodic-boundary conditions. The new method has been implemented using pseudopotentials and plane-wave basis sets, benchmarked against polarizable continuum model calculations on 4-aminophthalimide, alizarin, and cyanin and made available through the QUANTUM ESPRESSO distribution of open-source codes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Multiple Fano interferences in a plasmonic metamolecule consisting of asymmetric metallic nanodimers

We theoretically explore signatures of plasmonic Fano interferences in a subwavelength plasmonic metamolecule consisting of closely packed asymmetric gold nanodimers, which lead to the possibility of generating multiple Fano resonances in the scattering spectrum. This spectral feature is attributed to the interference between bright and dark plasmonic modes sustained by the constituent nanodimers. The excited Fano dips are highly sensitive in both wavelength and amplitude to geometry and background dielectric medium. The tunability of induced Fano resonances associated with enhanced electric fields from the visible to infrared region provides promising applications, particularly in refractive index sensing, light-trapping, and photon up-converting.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Self-consistent modeling of terahertz waveguide and cavity with frequency-dependent conductivity

The surface resistance of metals, and hence the Ohmic dissipation per unit area, scales with the square root of the frequency of an incident electromagnetic wave. As is well recognized, this can lead to excessive wall losses at terahertz (THz) frequencies. On the other hand, high-frequency oscillatory motion of conduction electrons tends to mitigate the collisional damping. As a result, the classical theory predicts that metals behave more like a transparent medium at frequencies above the ultraviolet. Such a behavior difference is inherent in the AC conductivity, a frequency-dependent complex quantity commonly used to treat electromagnetics of metals at optical frequencies. The THz region falls in the gap between microwave and optical frequencies. However, metals are still commonly modeled by the DC conductivity in currently active vacuum electronics research aimed at the development of high-power THz sources (notably the gyrotron), although a small reduction of the DC conductivity due to surface roughness is sometimes included. In this study, we present a self-consistent modeling of the gyrotron interaction structures (a metallic waveguide or cavity) with the AC conductivity. The resulting waveguide attenuation constants and cavity quality factors are compared with those of the DC-conductivity model. The reduction in Ohmic losses under the AC-conductivity model is shown to be increasingly significant as the frequency reaches deeper into the THz region. Such effects are of considerable importance to THz gyrotrons for which the minimization of Ohmic losses constitutes a major design consideration.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

Barrier reduction via implementation of InGaN interlayer in wafer-bonded current aperture vertical electron transistors consisting of InGaAs channel and N-polar GaN drain

This letter reports the influence of the added InGaN interlayer on reducing the inherent interfacial barrier and hence improving the electrical characteristics of wafer-bonded current aperture vertical electron transistors consisting of an InGaAs channel and N-polar GaN drain. The current-voltage characteristics of the transistors show that the implementation of N-polar InGaN interlayer effectively reduces the barrier to electron transport across the wafer-bonded interface most likely due to its polarization induced downward band bending, which increases the electron tunneling probability. Fully functional wafer-bonded transistors with nearly 600 mA/mm of drain current at V{sub GS} = 0 V and L{sub go} = 2 μm have been achieved, and thus demonstrate the feasibility of using wafer-bonded heterostructures for applications that require active carrier transport through both materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Consistent multi-internal-temperature models for vibrational and electronic nonequilibrium in hypersonic nitrogen plasma flows

In this work, a state-to-state vibrational and electronic collisional model is developed to investigate nonequilibrium phenomena behind a shock wave in an ionized nitrogen flow. In the ionization dynamics behind the shock wave, the electron energy budget is of key importance and it is found that the main depletion term corresponds to the electronic excitation of N atoms, and conversely the major creation terms are the electron-vibration term at the beginning, then replaced by the electron ions elastic exchange term. Based on these results, a macroscopic multi-internal-temperature model for the vibration of N{sub 2} and the electronic levels of N atoms is derived with several groups of vibrational levels of N{sub 2} and electronic levels of N with their own internal temperatures to model the shape of the vibrational distribution of N{sub 2} and of the electronic excitation of N, respectively. In this model, energy and chemistry source terms are calculated self-consistently from the rate coefficients of the state-to-state database. For the shock wave condition studied, a good agreement is observed on the ionization dynamics as well as on the atomic bound-bound radiation between the state-to-state model and the macroscopic multi-internal temperature model with only one group of vibrational levels of N{sub 2} and two groups of electronic levels of N.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗