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  • 1
    Online Resource
    Online Resource
    AIP Publishing ; 2010
    In:  The Journal of Chemical Physics Vol. 132, No. 15 ( 2010-04-21)
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 132, No. 15 ( 2010-04-21)
    Abstract: A conical intersection in triplet excited states of methylene is computed through the direct calculation of two-electron reduced density matrices (2-RDMs) from solutions of the anti-Hermitian contracted Schrödinger equation (ACSE). The study synthesizes recent extensions of the ACSE method for the treatment of excited states [G. Gidofalvi and D. A. Mazziotti, Phys. Rev. A 80, 022507 (2009)] and arbitrary-spin states [A. E. Rothman, J. J. Foley, and D. A. Mazziotti, Phys. Rev. A 80, 052508 (2009)] . We compute absolute energies of the 1 B31, 1 A32, and 2 B31 states of methylene (CH2) and the location of the conical intersection along the 1 A32−2 B31 potential-energy surfaces. To treat multireference correlation, we seed the ACSE with an initial 2-RDM from a multiconfiguration self-consistent field (MCSCF) calculation. The ACSE produces energies that significantly improve upon those from MCSCF and second-order multireference many-body perturbation theory, and the 2-RDMs from the ACSE nearly satisfy necessary N-representability conditions. Comparison of the results from augmented double-zeta and triple-zeta basis sets demonstrates the importance of augmented (or diffuse) functions for determining the location of the conical intersection.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2010
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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  • 2
    In: Physics of Plasmas, AIP Publishing, Vol. 21, No. 11 ( 2014-11-01)
    Abstract: The object of this review is to summarize the achievements of research on the Alcator C-Mod tokamak [Hutchinson et al., Phys. Plasmas 1, 1511 (1994) and Marmar, Fusion Sci. Technol. 51, 261 (2007)] and to place that research in the context of the quest for practical fusion energy. C-Mod is a compact, high-field tokamak, whose unique design and operating parameters have produced a wealth of new and important results since it began operation in 1993, contributing data that extends tests of critical physical models into new parameter ranges and into new regimes. Using only high-power radio frequency (RF) waves for heating and current drive with innovative launching structures, C-Mod operates routinely at reactor level power densities and achieves plasma pressures higher than any other toroidal confinement device. C-Mod spearheaded the development of the vertical-target divertor and has always operated with high-Z metal plasma facing components—approaches subsequently adopted for ITER. C-Mod has made ground-breaking discoveries in divertor physics and plasma-material interactions at reactor-like power and particle fluxes and elucidated the critical role of cross-field transport in divertor operation, edge flows and the tokamak density limit. C-Mod developed the I-mode and the Enhanced Dα H-mode regimes, which have high performance without large edge localized modes and with pedestal transport self-regulated by short-wavelength electromagnetic waves. C-Mod has carried out pioneering studies of intrinsic rotation and demonstrated that self-generated flow shear can be strong enough in some cases to significantly modify transport. C-Mod made the first quantitative link between the pedestal temperature and the H-mode's performance, showing that the observed self-similar temperature profiles were consistent with critical-gradient-length theories and followed up with quantitative tests of nonlinear gyrokinetic models. RF research highlights include direct experimental observation of ion cyclotron range of frequency (ICRF) mode-conversion, ICRF flow drive, demonstration of lower-hybrid current drive at ITER-like densities and fields and, using a set of novel diagnostics, extensive validation of advanced RF codes. Disruption studies on C-Mod provided the first observation of non-axisymmetric halo currents and non-axisymmetric radiation in mitigated disruptions. A summary of important achievements and discoveries are included.
    Type of Medium: Online Resource
    ISSN: 1070-664X , 1089-7674
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2014
    detail.hit.zdb_id: 1472746-8
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  • 3
    Online Resource
    Online Resource
    AIP Publishing ; 2012
    In:  Review of Scientific Instruments Vol. 83, No. 7 ( 2012-07-01)
    In: Review of Scientific Instruments, AIP Publishing, Vol. 83, No. 7 ( 2012-07-01)
    Abstract: The Nuclear Electric Xenon Ion System ion thruster was developed for potential outer planet robotic missions using nuclear electric propulsion (NEP). This engine was designed to operate at power levels ranging from 13 to 28 kW at specific impulses of 6000–8500 s and for burn times of up to 10 years. State-of-the-art performance and life assessment tools were used to design the thruster, which featured 57-cm-diameter carbon-carbon composite grids operating at voltages of 3.5–6.5 kV. Preliminary validation of the thruster performance was accomplished with a laboratory model thruster, while in parallel, a flight-like development model (DM) thruster was completed and two DM thrusters fabricated. The first thruster completed full performance testing and a 2000-h wear test. The second successfully completed vibration tests at the full protoflight levels defined for this NEP program and then passed performance validation testing. The thruster design, performance, and the experimental validation of the design tools are discussed in this paper.
    Type of Medium: Online Resource
    ISSN: 0034-6748 , 1089-7623
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2012
    detail.hit.zdb_id: 209865-9
    detail.hit.zdb_id: 1472905-2
    SSG: 11
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  • 4
    Online Resource
    Online Resource
    AIP Publishing ; 1960
    In:  The Journal of Chemical Physics Vol. 33, No. 4 ( 1960-10-01), p. 1171-1177
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 33, No. 4 ( 1960-10-01), p. 1171-1177
    Abstract: The infrared spectrum of KOH has been obtained in the region 4000–300 cm—1. At 23°C the spectrum shows two broad bands, one at 3600 cm—1 and the other at 643 cm—1. At —180°C the O–H stretching band near 3600 cm—1 appears as a doublet. Splitting is shown to arise from coupling between the two OH— ions in the unit cell. Evidence is presented that indicates a small difference in the strengths of the hydrogen bonds in KOH and KOD. The first overtone of the O–H stretching band is found at 6868 cm—1 and from this a value of ωexe of 110±11 cm—1 is derived for KOH at —180°C. The 643 cm—1 band of KOH at 23°C is identified as a librational fundamental. At —180°C this band appears at 709 cm—1 together with bands at 840 and 671 cm—1; these latter two bands are also identified as librational modes. These librational frequencies lead to a considerably higher barrier to rotation of the OH— ions in KOH than in Mg(OH)2 or Ca(OH)2. This higher barrier is probably the result of the weak hydrogen bonding in KOH. Spectra of KOH–KOD mixtures are interpreted in terms of relatively small coupling between the librational modes of the hydroxyl ions and between the librational and translational modes.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    Language: English
    Publisher: AIP Publishing
    Publication Date: 1960
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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  • 5
    Online Resource
    Online Resource
    AIP Publishing ; 1961
    In:  Review of Scientific Instruments Vol. 32, No. 3 ( 1961-03-01), p. 362-362
    In: Review of Scientific Instruments, AIP Publishing, Vol. 32, No. 3 ( 1961-03-01), p. 362-362
    Type of Medium: Online Resource
    ISSN: 0034-6748 , 1089-7623
    Language: English
    Publisher: AIP Publishing
    Publication Date: 1961
    detail.hit.zdb_id: 209865-9
    detail.hit.zdb_id: 1472905-2
    SSG: 11
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  • 6
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 135, No. 2 ( 2011-07-14)
    Abstract: The photoexcited reaction pathway from gauche-1,3-butadiene to bicyclobutane via a conical intersection is analyzed through the direct calculation of two-electron reduced density matrices (2-RDMs) from solutions to the anti-Hermitian contracted Schrödinger equation (ACSE). The study utilizes the recent generalization of the ACSE method for the treatment of excited states [G. Gidofalvi and D. A. Mazziotti, Phys. Rev. A 80, 022507 (2009)10.1103/PhysRevA.80.022507]. We computed absolute energies of the critical points as well as various intermediate points along the ground-and excited-state potential energy surface of gauche-1,3-butadiene and bicyclobutane. To treat multi-reference correlation, we seeded the ACSE with an initial 2-RDM from a multi-configuration self-consistent field (MCSCF) calculation. The ACSE, MCSCF, and second-order multi-reference many-body perturbation theory (MRPT2) all demonstrate that there exists a family of pathways from gauche-1,3-butadiene to bicyclobutane via a conical intersection that are monotonically decreasing in energy, confirming a conjecture by Sicilia et al. [J. Phys. Chem. A 111, 2182 (2007)10.1021/jp067614w] . The ACSE recovers more single-reference correlation energy than MRPT2 and more multi-reference correlation energy than comparable single-reference wave function methods. The 2-RDMs from the ACSE nearly satisfy all necessary N-representability conditions.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2011
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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  • 7
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 152, No. 22 ( 2020-06-14)
    Abstract: Developed over the past decade, TeraChem is an electronic structure and ab initio molecular dynamics software package designed from the ground up to leverage graphics processing units (GPUs) to perform large-scale ground and excited state quantum chemistry calculations in the gas and the condensed phase. TeraChem’s speed stems from the reformulation of conventional electronic structure theories in terms of a set of individually optimized high-performance electronic structure operations (e.g., Coulomb and exchange matrix builds, one- and two-particle density matrix builds) and rank-reduction techniques (e.g., tensor hypercontraction). Recent efforts have encapsulated these core operations and provided language-agnostic interfaces. This greatly increases the accessibility and flexibility of TeraChem as a platform to develop new electronic structure methods on GPUs and provides clear optimization targets for emerging parallel computing architectures.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2020
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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  • 8
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 146, No. 17 ( 2017-05-07)
    Abstract: We recently developed an algorithm to compute response properties for the state-averaged complete active space self-consistent field method (SA-CASSCF) that capitalized on sparsity in the atomic orbital basis. Our original algorithm was limited to treating small to moderate sized active spaces, but the recent development of graphical processing unit (GPU) based direct-configuration interaction algorithms provides an opportunity to extend this to large active spaces. We present here a direct-compatible version of the coupled perturbed equations, enabling us to compute response properties for systems treated with arbitrary active spaces (subject to available memory and computation time). This work demonstrates that the computationally demanding portions of the SA-CASSCF method can be formulated in terms of seven fundamental operations, including Coulomb and exchange matrix builds and their derivatives, as well as, generalized one- and two-particle density matrix and σ vector constructions. As in our previous work, this algorithm exhibits low computational scaling and is accelerated by the use of GPUs, making possible optimizations and nonadiabatic dynamics on systems with O(1000) basis functions and O(100) atoms, respectively.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2017
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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  • 9
    Online Resource
    Online Resource
    AIP Publishing ; 2003
    In:  Applied Physics Letters Vol. 83, No. 8 ( 2003-08-25), p. 1620-1622
    In: Applied Physics Letters, AIP Publishing, Vol. 83, No. 8 ( 2003-08-25), p. 1620-1622
    Abstract: Single-crystal superconducting tin nanowires with diameters of 40–160 nm have been prepared by electrochemical deposition in porous polycarbonate membranes. Structural characterization through transmission electron microscopy and x-ray diffraction showed that the nanowires are highly oriented along the [100] direction. Although the superconducting transition temperature is close to the bulk value of 3.7 K, the effect of reduced dimensionality is clearly evident in the electrical transport properties of the thinnest wires (40 nm diameter). Magnetization measurements show that the critical field of the nanowires increases significantly with decreasing diameter to ∼0.3 T for the thinnest wires, nearly an order of magnitude larger than the bulk value.
    Type of Medium: Online Resource
    ISSN: 0003-6951 , 1077-3118
    RVK:
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2003
    detail.hit.zdb_id: 211245-0
    detail.hit.zdb_id: 1469436-0
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  • 10
    In: Applied Physics Letters, AIP Publishing, Vol. 119, No. 20 ( 2021-11-15)
    Abstract: Designing a high efficiency thermoelectric material for thermal to electric energy conversion means simultaneously optimizing multiple properties of the material. Although it might seem straightforward to maximize the electrical power and minimize thermal losses, the convoluted relationship between these properties makes optimization complex, requiring a more sophisticated algorithm. The Accelerated Insertion of Materials (AIM) methodology developed to engineer the mechanical properties of complex multiphase steel alloys provides a framework for optimization that can be applied to engineer the thermal and electrical transport properties of a multiphase thermoelectric material. The AIM methodology can be utilized in creating a high figure of merit (zT) material by considering the effects of each structural parameter, such as grain size and grain boundary properties, precipitate volume fraction, and doping and defect concentration of the matrix phase on the zT of the material using a variety of analytical models. The combination of these models provides a way to accelerate the design of high zT materials.
    Type of Medium: Online Resource
    ISSN: 0003-6951 , 1077-3118
    RVK:
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2021
    detail.hit.zdb_id: 211245-0
    detail.hit.zdb_id: 1469436-0
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