Article
Chemistry, Physical
Yuwen Bai, Bayaer Buren, Zijiang Yang, Maodu Chen
Summary: The study shows that the Li(2p) + HD reaction follows an insertion mechanism at low collision energies and abstraction pathway at high scattering energies, with complex forming favored at low J partial waves and dominated by an abstraction pathway at high J partial waves.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Physical
Ye Mao, Zijiang Yang, Bayaer Buren, Maodu Chen
Summary: The study of the Mg+(3p) + D-2 reaction using the time-dependent wave packet method revealed the existence of a triatomic complex and efficient non-adiabatic pathway for MgD+ product formation. The product angular distributions demonstrated significant forward scattering bias and weak backward scatterings primarily influenced by new partial waves.
Article
Physics, Multidisciplinary
Yuwen Bai, Zijiang Yang, Bayaer Buren, Ye Mao, Maodu Chen
Summary: Chemical reactions of hydrogen with LiH and its isotopic variants after the Big Bang played a crucial role in late stage recombination. The simplicity of their structure has attracted the attention of molecular dynamics experts. The non-adiabatic effects in the LiH2 reactive system and its isotopic variants have not been fully explored, hindering the microscopic understanding of this system. This study compares adiabatic and non-adiabatic results to investigate the microscopic mechanism of the H + LiD reaction, revealing the influence of non-adiabatic effects on the reaction channels.
FRONTIERS OF PHYSICS
(2023)
Article
Meteorology & Atmospheric Sciences
R. M. Holmes, T. Sohail, J. D. Zika
Summary: Anthropogenically induced radiative imbalances in the climate system result in heat accumulation in the ocean. Watermass-based analysis can effectively extract forced signals, but natural modes of variability still have significant influence in these coordinate systems. Spectral analysis reveals that temperature variations in different coordinate systems are mainly influenced by different processes, with surface forcing having a strong impact on temperature coordinates.
JOURNAL OF CLIMATE
(2022)
Article
Chemistry, Physical
Di He, Wentao Li, Quanjiang Li, Shenghui Chen, Li Wang, Yanli Liu, Meishan Wang
Summary: The two-state non-adiabatic potential energy matrices of the CaH(2)(+) system are calculated using a diabatization approach and a neural network model. Adiabatic and non-adiabatic potential energy surfaces are then constructed based on these matrices. The reaction dynamics of the CaH2+ system is significantly influenced by non-adiabatic effects, as indicated by the comparative analysis of experimental and theoretical results.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Astronomy & Astrophysics
Hongsheng Zhang
Summary: This study shows that a deviation from general relativity leads to exact vacuum spherical gravitational waves, regardless of how tiny this deviation is, and that the existence of these waves is a non-perturbative property of gravities. The research also investigates the energy carried by these non-perturbative waves and demonstrates the related metrics in f(R) gravity.
Article
Multidisciplinary Sciences
Pontus Svensson, Thomas Campbell, Frank Graziani, Zhandos Moldabekov, Ningyi Lyu, Victor S. Batista, Scott Richardson, Sam M. Vinko, Gianluca Gregori
Summary: An extension of the wave packet description of quantum plasmas is proposed, allowing for elongation in arbitrary directions. A generalized Ewald summation is used to account for long-range Coulomb interactions, while fermionic effects are approximated using purpose-built Pauli potentials. The numerical implementation shows good parallel support and close to linear scaling in particle number. Comparisons with the common wave packet model employing isotropic states reveal differences primarily in the electronic subsystem, particularly in the electrical conductivity of dense hydrogen.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
(2023)
Article
Materials Science, Multidisciplinary
Y. -M. Robin Hu, Elena A. Ostrovskaya, Eliezer Estrecho
Summary: We theoretically investigate the dynamics of wave packets in a non-Hermitian, optically anisotropic exciton-polariton system and observe their self-acceleration and reshaping governed by their eigenenergies. The exciton-polariton wave packets tend to evolve into states with smaller decay rates, resulting in directional transport in real space. Pseudospin topological defects are also found on the imaginary Fermi arc. These dynamics can be observed experimentally in microcavities and other two-dimensional systems.
Article
Chemistry, Physical
Francesco Di Maiolo, Graham A. Worth, Irene Burghardt
Summary: The ML-GMCTDH method was applied beyond its basic two-layer variant for the first time in this study. Efficient simulations were carried out for non-adiabatic dynamics in an oligothiophene-fullerene charge transfer complex with excellent agreement with reference calculations.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Biotechnology & Applied Microbiology
Jing Cao, Nan Gao, Yuxuan Bai, Dequan Wang, Ming Wang, Shaokang Shi, Xinyu Yang, Xuri Huang
Summary: The accurate adiabatic and diabatic potential energy surfaces for the two lowest states of He + H-2 were calculated using the Molpro 2012 software package and large basis sets (aug-cc-pV5Z). The adiabatic potential energy surfaces were fitted accurately using the B-spline method, and the diabatic potential energy surfaces of the reaction process were constructed. The study provides insights into the adiabatic process of the reaction system and will be beneficial for histopathology analysis and the study of biological and medical mechanisms.
BIOMED RESEARCH INTERNATIONAL
(2022)
Article
Chemistry, Physical
Roya Moghaddasi Fereidani, Jiri J. L. Vanicek
Summary: Among the single-trajectory Gaussian-based methods for solving the time-dependent Schrodinger equation, the variational Gaussian approximation is the most accurate one. To improve its efficiency, geometric integrators with arbitrary even order of convergence in the time step are obtained by symmetrically composing the second-order symplectic integrator of Faou and Lubich. The high-order integrators not only significantly accelerate convergence compared to the second-order algorithm, but also preserve time reversibility, norm, and symplectic structure regardless of the time step, unlike the popular fourth-order Runge-Kutta method.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Moritz Heindl, Leticia Gonzalez
Summary: Laser control of chemical reactions is a challenging field of research, especially when it comes to the theoretical description of coupled electronic and nuclear motion in the presence of laser fields. This study demonstrates how the excited state dynamics of [Ru((S-S)bpy)(bpy)(2)](2+) can be controlled using explicit laser fields. Simple laser fields that can slow down or completely stop S-S bond dissociation are defined based on the transient properties along the excited state dynamics leading to the population of the T-1 minimum energy structure.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Elahe Mirzaie-Khalilabadi, Maryam Dehestani
Summary: In this study, a computational method was utilized to determine the equilibrium structures and harmonic vibrational frequencies of the three lowest electronic states of F2O+. Additionally, linear vibronic coupling Hamiltonian mode was used to investigate the non-adiabatic dynamics at conical intersections, revealing the vibronic coupling constant between the electronic states.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Physics, Multidisciplinary
A. Plunkett, M. A. Alarcon, J. K. Wood, C. H. Greene, A. Sandhu
Summary: Photoelectron interferometry with femtosecond and attosecond light pulses provides high temporal and spectral resolution. By stimulating Raman interferences and monitoring the modification of electron yield, we resolved the electronic composition and time evolution of autoionizing states in argon, with remarkable agreement between experimental and theoretical results.
PHYSICAL REVIEW LETTERS
(2022)
Article
Chemistry, Physical
Eric W. Fischer, Peter Saalfrank
Summary: This study introduces a thermofield-based formulation of the multilayer multiconfigurational time-dependent Hartree (MCTDH) method to investigate finite temperature effects on non-adiabatic quantum dynamics. By transferring bosonic many-body MCTDH to the finite temperature framework of thermal quasi-particle TFD, temperature effects on ultrafast internal conversion dynamics in pyrazine can be efficiently accounted for. The results are found to agree well with existing studies on the pyrazine model based on the pMCTDH method.
JOURNAL OF CHEMICAL PHYSICS
(2021)