Article
Chemistry, Physical
Cahit Orek, Marcin Uminski, Jacek Klos, Francois Lique, Piotr S. Zuchowski, Niyazi Bulut
Summary: The first four-dimensional adiabatic potential energy surface for the interaction of NO+ cation with the H-2 molecule has been accurately determined, providing a detailed characterization of the PES and lowest bound states of the H-2-NO+ complex. The calculated results show a single global minimum for the H-2-NO+ PES with a well depth of 824.63 cm(-1), and give dissociation energy values for para-H-2-NO+ and ortho-H-2-NO+ complexes.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Physics, Multidisciplinary
M. Denk, E. Speiser, J. Plaickner, S. Chandola, S. Sanna, P. Zeppenfeld, N. Esser
Summary: This study reports the first evidence of Raman scattering from surface phonons of a pristine metal surface, and reveals a Raman-active surface vibrational resonance on Cu(110) with a surprisingly large scattering efficiency.
PHYSICAL REVIEW LETTERS
(2022)
Article
Chemistry, Physical
Xiao-Gang Wang, Tucker Carrington Jr
Summary: Due to the ubiquity and importance of water, water dimer has been extensively studied. Despite the challenges of computing the (ro-)vibrational spectrum of water dimer, a variational approach using a product contracted basis is used in this study. The full G(16) symmetry of water dimer is exploited, and the results are compared with experimental data. The study reveals surprising findings regarding tunneling splittings and vibrational shifts, and differences with previous approaches.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Yan-Lin Fu, Xiaoxiao Lu, Yong-Chang Han, Bina Fu, Dong H. Zhang
Summary: This study investigates the energy transfer process and supercollisions in collisions of translationally hot H atoms with C2H4 by constructing an accurate full-dimensional potential energy surface and conducting extensive trajectory calculations. It reveals the characteristics of non-complex-forming and complex-forming supercollisions, shedding valuable light on the energy transfer in this important reaction in combustion.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Xiu-Cai Jiang, Yi-Yuan Zhao, Yu-Zhong Zhang
Summary: The article presents a way to tune the tiny gap in twisted bilayer graphene into a large gap. Through comprehensive understanding of the physical origin of gap opening, the study reveals that effective interlayer hopping and charge imbalance are key factors in creating a gap. Based on tight-binding calculations, the researchers suggest using periodic transverse inhomogeneous pressure to tune the interlayer hoppings and create a gap of over 100 meV. First-principles calculations further confirm the feasibility of this approach.
Article
Chemistry, Physical
Dong Seob Kim, Roy C. Dominguez, Rigo Mayorga-Luna, Dingyi Ye, Jacob Embley, Tixuan Tan, Yue Ni, Zhida Liu, Mitchell Ford, Frank Y. Y. Gao, Saba Arash, Kenji Watanabe, Takashi Taniguchi, Suenne Kim, Chih-Kang Shih, Keji Lai, Wang Yao, Li Yang, Xiaoqin Li, Yoichi Miyahara
Summary: The surface potential of twisted hexagonal boron nitride (hBN) layers can be used to generate a moire potential modulation on adjacent semiconductor layers, enabling control over the properties of the adjacent layer.
Article
Multidisciplinary Sciences
Anand Kamlapure, Manuel Simonato, Emil Sierda, Manuel Steinbrecher, Umut Kamber, Elze J. Knol, Peter Krogstrup, Mikhail Katsnelson, Malte Roesner, Alexander Ako Khajetoorians
Summary: The influence of interface electronic structure is crucial for controlling lower dimensional superconductivity. In this study, the authors demonstrate that the hybrid electronic structure formed at the interface between a lead film and a black phosphorus substrate significantly alters the superconductivity in the lead film.
NATURE COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Deepika Rani, P. C. Sreeparvathy, K. G. Suresh, Ratnamala Chatterjee, Aftab Alam
Summary: We report a class of spin gapless semiconductors (SGSs) with topological nontrivial features and fully compensated ferrimagnetic behavior in VTaNbAl, a quaternary Heusler alloy. These compounds have a unique band structure with opposite spin characters in the valence and conduction band edges, making them potential candidates for spin valves and a large anomalous Nernst effect. Despite the compensated ferrimagnetic behavior, VTaNbAl shows a reasonably large anomalous Hall effect possibly due to the intrinsic nonvanishing Berry curvature.
Article
Physics, Multidisciplinary
Ganesh Sivaraman, Leighanne Gallington, Anand Narayanan Krishnamoorthy, Marius Stan, Gabor Csanyi, Alvaro Vazquez-Mayagoitia, Chris J. Benmore
Summary: Understanding the structure and properties of refractory oxides is critical for high temperature applications. This research utilizes an automated closed loop to improve a machine-learning model for HfO2, significantly reducing model development time and human effort.
PHYSICAL REVIEW LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Wei Chen, Diana Dahliah, Gian-Marco Rignanese, Geoffroy Hautier
Summary: The study examines the controversial role of cation disorder in the low open-circuit voltage of CZTS kesterite absorber. It suggests that extensive disorder stabilizes the formation of Sn-Zn antisite, contributing to the V-OC deficit. The methodology presented in this work offers insight into optimizing kesterite solar devices for higher efficiency.
ENERGY & ENVIRONMENTAL SCIENCE
(2021)
Article
Multidisciplinary Sciences
Hongli Guo, Xu Zhang, Gang Lu
Summary: Through first-principles calculations, we predict that moire excitons in twisted Janus heterobilayers can achieve tunable and high-temperature Bose-Einstein condensation (BEC). The properties of exciton condensation and phase transition are analyzed, providing insights for the development of new optoelectronic devices and the realization of high-temperature condensed matter physics.
Article
Chemistry, Physical
Junjie Chen, Hanzi Zhang, Linsen Zhou, Xixi Hu, Daiqian Xie
Summary: In this study, the quantum mechanical state-to-state photodissociation dynamics of H2S in its first absorption band were investigated using a new set of coupled potential energy surfaces. The analysis revealed strong non-adiabatic couplings and fast predissociation in specific regions. This research provides valuable insights into the photodissociation dynamics.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Junjie Chen, Hanzi Zhang, Linsen Zhou, Xixi Hu, Daiqian Xie
Summary: In this study, quantum mechanical calculations were performed to investigate the photodissociation dynamics of H2S in its first absorption band. The results suggest that the newly developed potential energy surfaces (PESs) accurately predict the experimental data. Additionally, strong non-adiabatic couplings between different electronic states were observed, leading to rapid dissociation and the formation of vibrationally and rotationally cold SH(X) fragments.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Physics, Particles & Fields
Raffaele Del Grande, Laura Serksnyte, Laura Fabbietti, Valentina Mantovani Sarti, Dimitar Mihaylov
Summary: The femtoscopy technique has been used to investigate hadron interactions in small colliding systems at the LHC. This study extends the technique to study many-body correlations and presents a method to determine the contributions of lower order terms to three-body correlation functions. The study also develops a procedure to simulate genuine three-body correlations in three-baryon correlation functions. Furthermore, the method can be applied to evaluate background noise in two-body correlation functions, providing improved statistical accuracy.
EUROPEAN PHYSICAL JOURNAL C
(2022)
Article
Chemistry, Physical
Bence Hegely, Mihaly Kallay
Summary: A new multilevel approach is proposed for initial guess in SCF calculations, combining SAD procedure and SQM density matrix projection. The method generates a polarized, spin-specific initial density with significantly lower computational costs. Testing with GFN2-xTB shows the pSQM technique to be slightly more efficient than SAD, while all three methods have similar performance.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Alexander Schlimm, Roland Loew, Talina Rusch, Fynn Roehricht, Thomas Strunskus, Tobias Tellkamp, Frank Soennichsen, Uwe Manthe, Olaf Magnussen, Felix Tuczek, Rainer Herges
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2019)
Article
Chemistry, Physical
Tim Lenzen, Uwe Manthe
JOURNAL OF CHEMICAL PHYSICS
(2019)
Correction
Chemistry, Physical
Daniela Schapers, Uwe Manthe
JOURNAL OF PHYSICAL CHEMISTRY A
(2019)
Article
Chemistry, Physical
Bin Zhao, Uwe Manthe
JOURNAL OF CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
Daniela Schaepers, Uwe Manthe
JOURNAL OF CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
Thomas Weike, Uwe Manthe
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Bin Zhao, Uwe Manthe
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Bin Zhao, Uwe Manthe
Summary: A new direct product-type discrete variable representation (DVR) for arbitrary sets of polar and azimuthal angles is introduced in this study for MCTDH calculations. The new scheme resolves problems caused by singularities in the kinetic energy operator by using an extended coordinate space, allowing for more efficient integration of the equations of motion and decreasing the required central processing unit times by about an order of magnitude.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Thomas Weike, Uwe Manthe
Summary: In MCTDH approaches, different representations of the wavefunction can be transformed interchange the role of SPFs and SHFs, leading to revised equations of motion that avoid singularities and remain invariant under tree transformations. A new integration scheme combining the advantages of different methods was introduced and confirmed to have favorable properties through numerical calculations studying the spin boson model in high dimensionality.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Bin Zhao, Shanyu Han, Christopher L. Malbon, Uwe Manthe, David R. Yarkony, Hua Guo
Summary: The study investigates the non-adiabatic quenching of electronically excited OH(A(2)sigma(+)) molecules by H-2 and provides insight into the branching ratio of the two electronic quenching channels. The non-adiabatic dynamics are shown to be controlled by stereodynamics, and the uncovering of a major (in)elastic channel resolves a long-standing experiment-theory disagreement regarding the branching ratio.
Article
Chemistry, Physical
Thomas Weike, Uwe Manthe
Summary: The paper introduces a multi-layer multi-configurational time-dependent Hartree method that combines an optimized time-dependent orbital basis and a multi-layer tensor contraction scheme. It efficiently describes the quantum dynamics of systems consisting of identical particles. The paper also investigates the representation of thermal ensembles and the calculation of thermally averaged observables within this method.
Article
Chemistry, Physical
Roman Ellerbrock, Uwe Manthe
Summary: The correlation discrete variable representation (CDVR) is an efficient method for calculating multi-layer multi-configurational time-dependent Hartree (MCTDH) equations with various potentials. This study introduces a non-hierarchical CDVR approach, which significantly reduces the required grid points compared to the hierarchical CDVR method, and demonstrates better scalability and accuracy.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Hannes Hoppe, Uwe Manthe
Summary: A full-dimensional quantum dynamics simulation of the Cl + CH4 -> HCl + CH3 reaction is reported, based on first-principles theory. Accurate thermal rate constants are calculated, showing perfect agreement with experimental results. Interestingly, despite the presence of heavy atoms in the reactants, the passage of the reaction barrier occurs within a surprisingly short time scale of a few tens of femtoseconds. This is attributed to the correlated motion of the transferring hydrogen atom and the hydrogen atoms in the methyl fragment, which allows for irreversible barrier passage without significant involvement of heavy atoms. Resonance effects resulting from the heavy-light-heavy characteristics of the reaction system do not affect the thermal rate constant.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Multidisciplinary Sciences
Roman Ellerbrock, Bin Zhao, Uwe Manthe
Summary: An accurate full-dimensional quantum state-to-state simulation of the six-atom title reaction based on first-principles theory is reported. Counterintuitive effects are found, and an in-depth analysis reveals the crucial role of the effective dynamical transition state. This finding enables generalizing the concept of transition state control of chemical reactions to the quantum state-specific level.
Article
Chemistry, Physical
Bin Zhao, Uwe Manthe
JOURNAL OF PHYSICAL CHEMISTRY A
(2020)