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

Potential energy surfaces from high fidelity fitting ofab initiopoints: the permutation invariant polynomial - neural network approach

(2016) Bin Jiang et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces

(2016) Florian Venghaus et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate nonadiabatic dynamics

(2016) Hua Guo et al.   PHYSICAL CHEMISTRY CHEMICAL 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

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

Toward Spin–Orbit Coupled Diabatic Potential Energy Surfaces for Methyl Iodide Using Effective Relativistic Coupling by Asymptotic Representation

(2013) Nils Wittenbrink et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation

(2012) Hameth Ndome et al.   JOURNAL OF CHEMICAL PHYSICS

A new method to generate spin-orbit coupled potential energy surfaces: Effective relativistic coupling by asymptotic representation

(2012) Hameth Ndome et al.   JOURNAL OF CHEMICAL PHYSICS

On the representation of coupled adiabatic potential energy surfaces using quasi-diabatic Hamiltonians: A distributed origins expansion approach

(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

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

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

High-order expansion of T2×e Jahn–Teller potential-energy surfaces in tetrahedral systems

(2010) Daniel Opalka et al.   CHEMICAL PHYSICS LETTERS

High-order expansion of T2×t2 Jahn–Teller potential-energy surfaces in tetrahedral molecules

(2010) Daniel Opalka et al.   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