Zobrazeno 1 - 10
of 751
pro vyhledávání: '"Peters, P. D."'
Non-adiabatic coupling matrix elements (NACMEs) are important in quantum chemistry, particularly for molecular dynamics methods such as surface hopping. However, NACMEs are gauge dependent. This presents a difficulty for their calculation in general,
Externí odkaz:
http://arxiv.org/abs/2407.14607
Ab initio molecular dynamics in a magnetic field requires solving equations of motion with velocity-dependent forces -- namely, the Lorentz force arising from the nuclear charges moving in a magnetic field and the Berry force arising from the shieldi
Externí odkaz:
http://arxiv.org/abs/2306.08332
The Born-Oppenheimer (BO) approximation is less accurate in the presence of a strong magnetic field than in the absence of a field. This is due to the complicated and unpredictable response of electronic structure to the field, especially in the mixe
Externí odkaz:
http://arxiv.org/abs/2212.11040
The Berry curvature is essential in Born$-$Oppenheimer molecular dynamics, describing the screening of the nuclei by the electrons in a magnetic field. Parts of the Berry curvature can be understood as the external magnetic field multiplied by an eff
Externí odkaz:
http://arxiv.org/abs/2211.07240
The Berry connection and curvature are key components of electronic structure calculations for atoms and molecules in magnetic fields. They ensure the correct translational behavior of the effective nuclear Hamiltonian and the correct center-of-mass
Externí odkaz:
http://arxiv.org/abs/2207.11004
Publikováno v:
J. Chem. Phys. 156 044121 (2022)
The diagonal nonadiabatic term arising from the Born--Oppenheimer wave-function ansatz contains contributions from a vector and scalar potential. The former is provably zero when the wave function can be taken to be real valued, and the latter, known
Externí odkaz:
http://arxiv.org/abs/2111.10251
Strong magnetic fields have a large impact on the dynamics of molecules. In addition to the changes of the electronic structure, the nuclei are exposed to the Lorentz force with the magnetic field being screened by the electrons. In this work, we exp
Externí odkaz:
http://arxiv.org/abs/2105.04225
The dynamics of a molecule in a magnetic field is significantly different form its zero-field counterpart. One important difference in the presence of a field is the Lorentz force acting on the nuclei, which can be decomposed as the sum of the bare n
Externí odkaz:
http://arxiv.org/abs/2104.14861
Autor:
Stern, Liron, Zhang, Wei, Chang, Lin, Guo, Joel, Xiang, Chao, Tran, Minh A., Huang, Duanni, Peters, Jonathan D., Kinghorn, David, Bowers, John E., Papp, Scott B.
Demand for low-noise, continuous-wave, frequency-tunable lasers based on semiconductor integrated photonics has been advancing in support of numerous applications. In particular, an important goal is to achieve narrow spectral linewidth, commensurate
Externí odkaz:
http://arxiv.org/abs/2007.02201
Autor:
Xie, Weiqiang, Chang, Lin, Shu, Haowen, Norman, Justin C., Peters, Jon D., Wang, Xingjun, Bowers, John E.
Aluminum gallium arsenide (AlGaAs) and related III-V semiconductors have excellent optoelectronic properties. They also possess strong material nonlinearity as well as high refractive indices. In view of these properties, AlGaAs is a promising candid
Externí odkaz:
http://arxiv.org/abs/2004.14537