Using multi-dimensional Smolyak interpolation to make a sum-of-products potential

Calculating vibrational spectra with sum of product basis functions without storing full-dimensional vectors or matrices

(2014) Arnaud Leclerc et al.   JOURNAL OF CHEMICAL PHYSICS

Multi-layer Potfit: An accurate potential representation for efficient high-dimensional quantum dynamics

(2014) Frank Otto   JOURNAL OF CHEMICAL PHYSICS

Calculation of exact vibrational spectra for P2O and CH2NH using a phase space wavelet basis

(2014) Thomas Halverson 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

Adaptive sparse grid expansions of the vibrational Hamiltonian

(2014) D. Strobusch et al.   JOURNAL OF CHEMICAL PHYSICS

A new accurate ground-state potential energy surface of ethylene and predictions for rotational and vibrational energy levels

(2014) Thibault Delahaye et al.   JOURNAL OF CHEMICAL PHYSICS

The multigrid POTFIT (MGPF) method: Grid representations of potentials for quantum dynamics of large systems

(2013) Daniel Peláez et al.   JOURNAL OF CHEMICAL PHYSICS

Solving the Schroedinger equation using Smolyak interpolants

(2013) Gustavo Avila et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational self-consistent field calculations for spectroscopy of biological molecules: new algorithmic developments and applications

(2013) Tapta Kanchan Roy et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantum dynamics with sparse grids: A combination of Smolyak scheme and cubature. Application to methanol in full dimensionality

(2013) David Lauvergnat et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Solving the vibrational Schrödinger equation using bases pruned to include strongly coupled functions and compatible quadratures

(2012) Gustavo Avila et al.   JOURNAL OF CHEMICAL PHYSICS

Using nonproduct quadrature grids to solve the vibrational Schrödinger equation in 12D

(2011) Gustavo Avila et al.   JOURNAL OF CHEMICAL PHYSICS

Using a pruned basis, a non-product quadrature grid, and the exact Watson normal-coordinate kinetic energy operator to solve the vibrational Schrödinger equation for C2H4

(2011) Gustavo Avila et al.   JOURNAL OF CHEMICAL PHYSICS

Studying molecular quantum dynamics with the multiconfiguration time-dependent Hartree method

(2011) Hans-Dieter Meyer   Wiley Interdisciplinary Reviews-Computational Molecular Science

Torsional energy levels of nitric acid in reduced and full dimensionality with ElVibRot and Tnum

(2010) David Lauvergnat et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Efficient Spectral Sparse Grid Methods and Applications to High-Dimensional Elliptic Problems

(2010) Jie Shen et al.   SIAM JOURNAL ON SCIENTIFIC COMPUTING

Fitting sparse multidimensional data with low-dimensional terms

(2009) Sergei Manzhos et al.   COMPUTER PHYSICS COMMUNICATIONS

Full dimensional (15 dimensional) quantum-dynamical simulation of the protonated water-dimer IV: Isotope effects in the infrared spectra of D(D2O)2+, H(D2O)2+, and D(H2O)2+ isotopologues

(2009) Oriol Vendrell et al.   JOURNAL OF CHEMICAL PHYSICS

Nonproduct quadrature grids for solving the vibrational Schrödinger equation

(2009) Gustavo Avila et al.   JOURNAL OF CHEMICAL PHYSICS

Numerical integration of exchange-correlation energies and potentials using transformed sparse grids

(2008) Juan I. Rodríguez 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

A physically motivated sparse cubature scheme with applications to molecular density-functional theory

(2008) Juan I Rodriguez et al.   Journal of Physics A-Mathematical and Theoretical

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS

A Sparse Grid Stochastic Collocation Method for Partial Differential Equations with Random Input Data

(2008) F. Nobile et al.   SIAM JOURNAL ON NUMERICAL ANALYSIS