Two-layer Gaussian-based MCTDH study of the S-1 <- S-0 vibronic absorption spectrum of formaldehyde using multiplicative neural network potentials

doi:10.1063/1.5113579

	Two-layer Gaussian-based MCTDH study of the S-1 <- S-0 vibronic absorption spectrum of formaldehyde using multiplicative neural network potentials
	Koch, Werner 1,3; Bonfanti, Matteo 1; Eisenbrandt, Pierre 1; Nandi, Apurba 2; Fu, Bina 4; Bowman, Joel 2; Tannor, David 3; Burghardt, Irene 1
刊名	JOURNAL OF CHEMICAL PHYSICS
	2019-08-14
卷号	151 期号:6 页码:13
ISSN号	0021-9606
DOI	10.1063/1.5113579
通讯作者	Koch, Werner(werner.koch@weizmann.ac.il)
英文摘要	The absorption spectrum of the vibronically allowed S-1((1)A(2)) <- S-0((1)A(1)) transition of formaldehyde is computed by combining multiplicative neural network (NN) potential surface fits, based on multireference electronic structure data, with the two-layer Gaussian-based multiconfiguration time-dependent Hartree (2L-GMCTDH) method. The NN potential surface fit avoids the local harmonic approximation for the evaluation of the potential energy matrix elements. Importantly, the NN surface can be constructed so as to be physically well-behaved outside the domain spanned by the ab initio data points. A comparison with experimental results shows spectroscopic accuracy of the converged surface and 2L-GMCTDH quantum dynamics. Published under license by AIP Publishing.
资助项目	German-Israeli Foundation for Scientific Research and Development ; GIF[I-1337-302.5/2016] ; Alexander von Humboldt Foundation
WOS关键词	QUANTUM DYNAMICS ; MOLECULAR-DYNAMICS ; HERZBERG-TELLER ; PHOTOFRAGMENTATION ; SPECTROSCOPY ; WAVEPACKETS
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000481452400045
资助机构	German-Israeli Foundation for Scientific Research and Development ; German-Israeli Foundation for Scientific Research and Development ; GIF ; GIF ; Alexander von Humboldt Foundation ; Alexander von Humboldt Foundation ; German-Israeli Foundation for Scientific Research and Development ; German-Israeli Foundation for Scientific Research and Development ; GIF ; GIF ; Alexander von Humboldt Foundation ; Alexander von Humboldt Foundation ; German-Israeli Foundation for Scientific Research and Development ; German-Israeli Foundation for Scientific Research and Development ; GIF ; GIF ; Alexander von Humboldt Foundation ; Alexander von Humboldt Foundation ; German-Israeli Foundation for Scientific Research and Development ; German-Israeli Foundation for Scientific Research and Development ; GIF ; GIF ; Alexander von Humboldt Foundation ; Alexander von Humboldt Foundation
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/173491]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Koch, Werner
作者单位	1.Goethe Univ Frankfurt, Frankfurt, Germany 2.Emory Univ, Atlanta, GA 30322 USA 3.Weizmann Inst Sci, Rehovot, Israel 4.Dalian Inst Chem Phys, Dalian, Peoples R China
推荐引用方式 GB/T 7714	Koch, Werner,Bonfanti, Matteo,Eisenbrandt, Pierre,et al. Two-layer Gaussian-based MCTDH study of the S-1 <- S-0 vibronic absorption spectrum of formaldehyde using multiplicative neural network potentials[J]. JOURNAL OF CHEMICAL PHYSICS,2019,151(6):13.
APA	Koch, Werner.,Bonfanti, Matteo.,Eisenbrandt, Pierre.,Nandi, Apurba.,Fu, Bina.,...&Burghardt, Irene.(2019).Two-layer Gaussian-based MCTDH study of the S-1 <- S-0 vibronic absorption spectrum of formaldehyde using multiplicative neural network potentials.JOURNAL OF CHEMICAL PHYSICS,151(6),13.
MLA	Koch, Werner,et al."Two-layer Gaussian-based MCTDH study of the S-1 <- S-0 vibronic absorption spectrum of formaldehyde using multiplicative neural network potentials".JOURNAL OF CHEMICAL PHYSICS 151.6(2019):13.