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  • AIP Publishing  (10)
  • 1
    Online Resource
    Online Resource
    DeePMD-kit v2: A software package for deep potential models
    AIP Publishing ; 2023
    In:  The Journal of Chemical Physics Vol. 159, No. 5 ( 2023-08-07)
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 159, No. 5 ( 2023-08-07)
    Abstract: DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials known as Deep Potential (DP) models. This package, which was released in 2017, has been widely used in the fields of physics, chemistry, biology, and material science for studying atomistic systems. The current version of DeePMD-kit offers numerous advanced features, such as DeepPot-SE, attention-based and hybrid descriptors, the ability to fit tensile properties, type embedding, model deviation, DP-range correction, DP long range, graphics processing unit support for customized operators, model compression, non-von Neumann molecular dynamics, and improved usability, including documentation, compiled binary packages, graphical user interfaces, and application programming interfaces. This article presents an overview of the current major version of the DeePMD-kit package, highlighting its features and technical details. Additionally, this article presents a comprehensive procedure for conducting molecular dynamics as a representative application, benchmarks the accuracy and efficiency of different models, and discusses ongoing developments.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/5.0155600
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2023
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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  • 2
    Online Resource
    Online Resource
    The ultraviolet photodissociation dynamics of d 1-vinyl chloride
    AIP Publishing ; 1993
    In:  The Journal of Chemical Physics Vol. 99, No. 4 ( 1993-08-15), p. 2752-2759
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 99, No. 4 ( 1993-08-15), p. 2752-2759
    Abstract: We have used partially deuterated vinyl chloride to elucidate the photodissociation mechanism of this molecule. We have found that 75% of the HCl fragments are produced by three-center α,α elimination. Surprisingly, the rotational energy distributions of HCl are the same for both elimination pathways. One possible explanation is that H atom migration in the parent molecule results in similar transition states for the two pathways. Alternatively, dissociation and fragment isomerization may be strongly coupled so that the product angular momentum distribution is determined late in the reaction coordinate. Very different rotational state distributions were observed for v″=0 and v″≳0. We speculate that this dichotomy is caused by formation of a hydrogen-bonded π complex between HCl(v″≳0) and acetylene. We have also determined that HCl+ ions are produced primarily by an α,β mechanism. This mechanism consists of electronic excitation of vinyl chloride, followed by photoelimination and photoionization of electronically excited HCl*. Finally, we determined that H atoms are preferentially produced by detachment from the β carbon, as predicted from the relative stabilities of the α- and β-chlorovinyl radicals.  
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.465183
    Language: English
    Publisher: AIP Publishing
    Publication Date: 1993
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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  • 3
    Online Resource
    Online Resource
    Effects of matching network on mode transitions in a helicon wave plasma source
    AIP Publishing ; 2020
    In:  Journal of Applied Physics Vol. 128, No. 4 ( 2020-07-28)
    Details
    In: Journal of Applied Physics, AIP Publishing, Vol. 128, No. 4 ( 2020-07-28)
    Abstract: An experimental research on multi-stable mode transitions and hysteresis loops in a high magnetic field helicon wave plasma source is conducted by adjusting matching network parameters. The correspondence relation between the electric circuit and plasma parameters is explored by measuring the plasma absorbed power, plasma electron density, and power transfer efficiency. The details of mode transitions are recorded by measuring the transmission coefficient to understand the feedback effects on the electric circuit from the plasma. Three discharge modes are observed in helicon discharge: the capacitively coupling mode (E mode), the inductively coupling mode (H mode), and the wave coupling mode (W mode). When the plasma absorbed power increases, the discharge mode directly jumps from the E mode to the W mode, while the discharge mode jumps in the order of W–H–E when the plasma absorbed power decreases. In such multi-stable systems, the plasma may be in different modes under the same set of circuit conditions. Hysteresis loops exist even when the dissipative power in the matching network is subtracted, which indicates that the main cause of hysteresis is nonlinearities inside the plasma.
    Type of Medium: Online Resource
    ISSN: 0021-8979 , 1089-7550
    URL: Article
    DOI: 10.1063/1.5131164
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2020
    detail.hit.zdb_id: 220641-9
    detail.hit.zdb_id: 3112-4
    detail.hit.zdb_id: 1476463-5
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  • 4
    Online Resource
    Online Resource
    The role of surface pretreatment by low temperature O2 gas annealing for β -Ga2O3 Schottky barrier diodes
    AIP Publishing ; 2022
    In:  Applied Physics Letters Vol. 120, No. 7 ( 2022-02-14)
    Details
    In: Applied Physics Letters, AIP Publishing, Vol. 120, No. 7 ( 2022-02-14)
    Abstract: β-Ga2O3 based Schottky barrier diodes (SBDs) with low temperature O2 gas annealing pretreatment is investigated. Improved electrical performance and uniformity are seen, which is expected that oxygen vacancies at the surface are passivated and Schottky barrier height (SBH) is lowered upon this pretreatment. The mechanism is interrogated by x-ray photoelectron spectroscope (XPS) measurements and first-principles modeling. The SBH lowering is consistent with the change in the interface dipole at the W/Ga2O3 interface, as evidenced by XPS results. The first principles modeling explained that SBH decrease is caused by the VO elimination. This work shows an effective approach to engineering the interface with improved electrical performance of β-Ga2O3 SBDs.
    Type of Medium: Online Resource
    ISSN: 0003-6951 , 1077-3118
    URL: Article
    DOI: 10.1063/5.0080343
    RVK:
    UA 1000
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2022
    detail.hit.zdb_id: 211245-0
    detail.hit.zdb_id: 1469436-0
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  • 5
    Online Resource
    Online Resource
    Observation of an unusual optical switching effect in relaxor ferroelectrics Pb(Mg1/3Nb2/3)O3-Pb(Zr0.53,Ti0.47)O3 transparent ceramics
    AIP Publishing ; 2014
    In:  Applied Physics Letters Vol. 104, No. 6 ( 2014-02-10)
    Details
    In: Applied Physics Letters, AIP Publishing, Vol. 104, No. 6 ( 2014-02-10)
    Abstract: We present an unusual optical switching effect in relaxor ferroelectrics Pb(Mg1/3Nb2/3)O3-Pb(Zr0.53,Ti0.47)O3 transparent ceramics under strong AC electric fields, which is accompanied by a peculiar dielectric response rarely reported previously and attributed to the disruption of the ferroelectric domain structure by the strong AC field. The results provide further understanding on the domain behaviors under electric fields of the relaxor ferroelectrics and the potential for advancing electro-optic applications.
    Type of Medium: Online Resource
    ISSN: 0003-6951 , 1077-3118
    URL: Article
    DOI: 10.1063/1.4865405
    RVK:
    UA 1000
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2014
    detail.hit.zdb_id: 211245-0
    detail.hit.zdb_id: 1469436-0
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  • 6
    Online Resource
    Online Resource
    Ultraviolet elimination of H2 from chloroethylenes
    AIP Publishing ; 1995
    In:  The Journal of Chemical Physics Vol. 103, No. 13 ( 1995-10-01), p. 5488-5498
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 103, No. 13 ( 1995-10-01), p. 5488-5498
    Abstract: The elimination of H2 in the photodissociation of mono- and di-chloroethylenes was studied with a pump-and-probe technique. A 193 nm excimer laser was used to photodissociate the parent molecules, and a tunable dye laser was used to probe the H2 fragment by 2+1 resonance-enhanced multiphoton ionization (REMPI). The nascent rotational state distributions of H2(X 1Σ+g,v″=0–4) were extracted from the REMPI spectra, and were found to have Boltzmann-type distributions. The maximum and average translational energies for some of the rovibrational levels of H2 were measured using magic angle Doppler spectroscopy. The translational energy of the fragments plus the internal energy of H2 was found to exceed the available energy for a three-center elimination mechanism. It is concluded that a migration mechanism plays a significant role in H2 elimination.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.470533
    Language: English
    Publisher: AIP Publishing
    Publication Date: 1995
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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  • 7
    Online Resource
    Online Resource
    State resolved translational energy distributions of Cl and HCl in the ultraviolet photodissociation of chloroethylenes
    AIP Publishing ; 1995
    In:  The Journal of Chemical Physics Vol. 103, No. 13 ( 1995-10-01), p. 5476-5487
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 103, No. 13 ( 1995-10-01), p. 5476-5487
    Abstract: Velocity-aligned Doppler spectroscopy was used to measure the speed distribution functions of HCl(v″=0–2,J″) produced in the 193 nm photodissociation of vinyl chloride. A mechanism which is consistent with our present data as well with our earlier work is three center elimination of HCl followed by concerted but nonsynchronous isomerization of the vinylidene fragment, with some of the isomerization energy converted to kinetic energy of the recoiling fragments. In order to explain the vibrational dependence of the translational and rotational energy distributions, the mechanism is assumed to be vibrationally adiabatic. In addition, magic angle Doppler spectroscopy was used to measure the speed distribution functions of Cl atoms produced in the photodissociation of vinyl chloride and the three dichloroethylene isomers. Bimodal energy distributions were observed for both spin–orbit states, with the Cl(2P1/2) fragment having more kinetic energy than Cl(2P3/2). The data are consistent with competitive reaction on two potential energy surfaces. Adiabatic correlation, with some scrambling in the asymptotic region, provide a qualitative explanation of the spin–orbit branching ratios.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.470532
    Language: English
    Publisher: AIP Publishing
    Publication Date: 1995
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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  • 8
    Online Resource
    Online Resource
    BDF: A relativistic electronic structure program package
    AIP Publishing ; 2020
    In:  The Journal of Chemical Physics Vol. 152, No. 6 ( 2020-02-14)
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 152, No. 6 ( 2020-02-14)
    Abstract: The BDF (Beijing Density Functional) program package is in the first place a platform for theoretical and methodological developments, standing out particularly in relativistic quantum chemical methods for chemistry and physics of atoms, molecules, and periodic solids containing heavy elements. These include the whole spectrum of relativistic Hamiltonians and their combinations with density functional theory for the electronic structure of ground states as well as time-dependent and static density functional linear response theories for electronically excited states and electric/magnetic properties. However, not to be confused by its name, BDF nowadays comprises also of standard and novel wave function-based correlation methods for the ground and excited states of strongly correlated systems of electrons [e.g., multireference configuration interaction, static–dynamic–static configuration interaction, static–dynamic–static second-order perturbation theory, n-electron valence second-order perturbation theory, iterative configuration interaction (iCI), iCI with selection plus PT2, and equation-of-motion coupled-cluster]. Additional features of BDF include a maximum occupation method for finding excited states of Hartree–Fock/Kohn–Sham (HF/KS) equations, a very efficient localization of HF/KS and complete active space self-consistent field orbitals, and a unique solver for exterior and interior roots of large matrix eigenvalue problems.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.5143173
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2020
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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  • 9
    Online Resource
    Online Resource
    Low-frequency tunable acoustic absorber based on split tube resonators
    AIP Publishing ; 2016
    In:  Applied Physics Letters Vol. 109, No. 4 ( 2016-07-25)
    Details
    In: Applied Physics Letters, AIP Publishing, Vol. 109, No. 4 ( 2016-07-25)
    Abstract: We demonstrate a high-efficiency tunable acoustic absorber for low frequencies ( & lt;500 Hz) with subwavelength thickness. The acoustic absorber is based on split tube resonators and could reach high-efficiency absorption at tunable resonance frequency with wavelength in air at least 30 times larger than its total thickness in simulations and experiments. The resonance frequency and high-efficiency absorption of the absorber are robust under oblique incidence even at large angles. The absorber could have potential applications for acoustic engineering due to its high structural stability, ease of fabrication, subwavelength thickness, and robust high-efficiency.
    Type of Medium: Online Resource
    ISSN: 0003-6951 , 1077-3118
    URL: Article
    DOI: 10.1063/1.4959959
    RVK:
    UA 1000
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2016
    detail.hit.zdb_id: 211245-0
    detail.hit.zdb_id: 1469436-0
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  • 10
    Online Resource
    Online Resource
    Mechanism of the ultraviolet photodissociation of chloroethylenes determined from the Doppler profiles, spatial anisotropy, and power dependence of the photofragments
    AIP Publishing ; 1992
    In:  The Journal of Chemical Physics Vol. 97, No. 7 ( 1992-10-01), p. 4815-4826
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 97, No. 7 ( 1992-10-01), p. 4815-4826
    Abstract: Doppler profiles of chlorine and hydrogen atomic fragments produced in the photodissociation of mono- and dichloroethylenes at 193 nm have been measured in a pump-and-probe experiment using 2+1 resonance-enhanced multiphoton ionization. In a second experiment, the angular distributions of the Cl fragments produced from chloroethylenes at 235 and 238 nm were measured using a perfect-focusing mass spectrometer. In a third experiment, we measured the power dependence of the relative yields of H, Cl, HCl, and HCl+ produced from vinyl chloride at 193 nm. For Cl detachment, two primary processes have been confirmed. One produces an isotropic angular distribution of photofragments, while the other produces an anisotropic distribution. For H atom detachment, an isotropic angular distribution and a Boltzmann velocity distribution were found. The ratio of yields of the Cl and H fragments was found to be 4±1 for CH2CCl2 and higher than 10 for t-CHClCHCl and CCl2CClH. The H, Cl, and HCl yields were found to be first order in laser intensity, while the HCl+ yield was found to be third order. Saturation measurements of the ion yield indicate that the latter results from a 1+1+1 resonance-enhanced process involving a bound state of the parent molecule. This intermediate state may also be responsible for producing the statistical component of the Cl atom product.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.463836
    Language: English
    Publisher: AIP Publishing
    Publication Date: 1992
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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