Adaptive Dimensional Decoupling for Compression of Quantum Nuclear Wave Functions and Efficient Potential Energy Surface Representations through Tensor Network Decomposition

2019 ◽  
Vol 15 (5) ◽  
pp. 2780-2796 ◽  
Author(s):  
Nicole DeGregorio ◽  
Srinivasan S. Iyengar
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Wave Functions ◽  
Network Decomposition ◽  
Tensor Network ◽  
Surface Representations

Spectroscopic constants for tritiated and deuterated

1984 ◽  
Vol 62 (12) ◽  
pp. 1871-1874 ◽  
Author(s):  
Grady D. Carney
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Zero Point ◽  
Wave Functions ◽  
Spectroscopic Constants ◽  
Vibration Rotation

Theoretical vibration–rotation coefficients for tritiated and deuterated [Formula: see text] are reported for Carney and Porter's ab initio electronic CI potential energy surface. In the calculation of coefficients connecting the zero-point and fundamental states of vibration, accurate vibrational CI wave functions, consisting of 220 configuration functions, were used.

Tensor decomposition in potential energy surface representations

2016 ◽  
Vol 145 (10) ◽  
pp. 104103 ◽  
Author(s):  
Lukas Ostrowski ◽  
Benjamin Ziegler ◽  
Guntram Rauhut
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Tensor Decomposition ◽  
Surface Representations

On the H− migration in the ion

1984 ◽  
Vol 62 (12) ◽  
pp. 1323-1327 ◽  
Author(s):  
J. Kalcher ◽  
P. Rosmus ◽  
M. Quack
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Symmetry Group ◽  
Electron Pair ◽  
Energy Surface ◽  
Wave Functions ◽  
Molecular Symmetry ◽  
Electronic Wave ◽  
Self Consistent ◽  
Electronic Wave Functions

For the [Formula: see text] ion, the geometries and energies of several minima, and barriers between these, have been calculated from correlated self-consistent electron pair (SCEP) and coupled electron pair (CEPA) electronic wave functions. The spectroscopic and kinetic implications of the potential energy surface are discussed in terms of its molecular symmetry group.

The Filterization Method to Calculate Eigenstates

1997 ◽  
Vol 11 (03) ◽  
pp. 295-302
Author(s):  
Fahrettin Gögtas ◽  
A. Kadir Yildiz ◽  
Gabriel G. Balint-Kurti
Keyword(s):  
Wave Function ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Grid Method ◽  
Hamiltonian Operator ◽  
Bound State ◽  
Wave Functions ◽  
Continuum State ◽  
Triatomic Molecules

We have proposed a new method to calculate low lying eigenstates of Hamiltonian operator for triatomic molecules. The method is a grid method based on continuously pumping flux onto the potential energy surface and gives the wave function overlapping with prechosen energy of interest. This energy may correspond to a bound state, a resonance or a continuum state. We have calculated several low lying bound state energies and corresponding bound state wave functions for HOCl with HO bond fixed at its equilibrium value.

Sign in / Sign up

Export Citation Format

Share Document