Neural network diabatization: A new ansatz for accurate high-dimensional coupled potential energy surfaces

NO 3 full-dimensional potential energy surfaces and ground state vibrational levels revisited

(2018) Alexandra Viel et al.   CHEMICAL PHYSICS

Neural network based coupled diabatic potential energy surfaces for reactive scattering

(2017) Tim Lenzen et al.   JOURNAL OF CHEMICAL PHYSICS

Construction of diabatic energy surfaces for LiFH with artificial neural networks

(2017) Yafu Guan et al.   JOURNAL OF CHEMICAL PHYSICS

A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz

(2016) Nils Wittenbrink et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculations

(2015) Moumita Majumder et al.   MOLECULAR PHYSICS

Full-dimensional diabatic potential energy surfaces including dissociation: The 2E″ state of NO3

(2014) Wolfgang Eisfeld et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Separable potential energy surfaces from multiplicative artificial neural networks

(2014) Werner Koch et al.   JOURNAL OF CHEMICAL PHYSICS

Fitting coupled potential energy surfaces for large systems: Method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined data

(2014) Xiaolei Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

Full-Dimensional Quantum State-to-State Nonadiabatic Dynamics for Photodissociation of Ammonia in its A-Band

(2014) Changjian Xie et al.   Journal of Physical Chemistry Letters

Permutation invariant polynomial neural network approach to fitting potential energy surfaces

(2013) Bin Jiang et al.   JOURNAL OF CHEMICAL PHYSICS

Computational determination of the à state absorption spectrum of NH3 and of ND3 using a new quasi-diabatic representation of the X̃ and à states and full six-dimensional quantum dynamics

(2012) Xiaolei Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

Modified Feed-Forward Neural Network Structures and Combined-Function-Derivative Approximations Incorporating Exchange Symmetry for Potential Energy Surface Fitting

(2012) Hieu T. T. Nguyen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Highly accurate determination of the electron affinity of SF 6 and analysis of structure and photodetachment spectrum of SF 6−

(2011) Wolfgang Eisfeld   JOURNAL OF CHEMICAL PHYSICS

Atom-centered symmetry functions for constructing high-dimensional neural network potentials

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Toward eliminating the electronic structure bottleneck in nonadiabatic dynamics on the fly: An algorithm to fit nonlocal, quasidiabatic, coupled electronic state Hamiltonians based on ab initio electronic structure data

(2010) Xiaolei Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

Permutationally invariant potential energy surfaces in high dimensionality

(2009) Bastiaan J. Braams et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

On the determination of optimized, fully quadratic, coupled state quasidiabatic Hamiltonians for determining bound state vibronic spectra

(2009) Xiaolei Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

Using neural networks, optimized coordinates, and high-dimensional model representations to obtain a vinyl bromide potential surface

(2008) Sergei Manzhos et al.   JOURNAL OF CHEMICAL PHYSICS

Parametrization of analytic interatomic potential functions using neural networks

(2008) M. Malshe et al.   JOURNAL OF CHEMICAL PHYSICS

Determining quasidiabatic coupled electronic state Hamiltonians using derivative couplings: A normal equations based method

(2008) Brian N. Papas et al.   JOURNAL OF CHEMICAL PHYSICS

Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates

(2007) Alexandra Viel et al.   CHEMICAL PHYSICS

Towards a higher-order description of Jahn–Teller coupling effects in molecular spectroscopy: The state of NO3

(2007) Shirin Faraji et al.   CHEMICAL PHYSICS