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

Vibrational calculation for the HOCO radical and the cis-HOCO anion

(2012) Mirjana Mladenović   JOURNAL OF CHEMICAL PHYSICS

First-principles calculations of rovibrational energies, dipole transition intensities and partition function for ethylene using MULTIMODE

(2012) Stuart Carter et al.   JOURNAL OF CHEMICAL PHYSICS

Multimode calculations of rovibrational energies of C2H4and C2D4

(2012) Stuart Carter et al.   MOLECULAR PHYSICS

Theoretical studies of the N2O van der Waals dimer: Ab initio potential energy surface, intermolecular vibrations and rotational transition frequencies

(2011) Limin Zheng 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

Accurate Vibrational Frequencies of Borane and Its Isotopologues

(2010) Patrick Meier et al.   Journal of Chemical Theory and Computation

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

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

Tensor Product Multiscale Many-Particle Spaces with Finite-Order Weights for the Electronic Schrödinger Equation

(2010) Michael Griebel et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Computing vibrational energy levels by using mappings to fully exploit the structure of a pruned product basis

(2009) Jason Cooper et al.   JOURNAL OF CHEMICAL PHYSICS

Nonproduct quadrature grids for solving the vibrational Schrödinger equation

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

Vibrational energy levels of CH5+

(2008) Xiao-Gang Wang 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

Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface

(2008) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Likelihood approximation by numerical integration on sparse grids

(2008) Florian Heiss et al.   JOURNAL OF ECONOMETRICS

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