A multi-dimensional Smolyak collocation method in curvilinear coordinates for computing vibrational spectra

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

(2015) Gustavo Avila et al.   JOURNAL OF CHEMICAL PHYSICS

A Fast Matrix-free Algorithm for Spectral Approximations to the Schrödinger Equation

(2015) B. Brumm   SIAM JOURNAL ON SCIENTIFIC COMPUTING

Communication: Favorable dimensionality scaling of rectangular collocation with adaptable basis functions up to 7 dimensions

(2013) Sergei Manzhos et al.   JOURNAL OF CHEMICAL PHYSICS

Solving the Schroedinger equation using Smolyak interpolants

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

Anharmonic vibrations of the carboxyl group in acetic acid on TiO2: implications for adsorption mode assignment in dye-sensitized solar cells

(2013) Matthew Chan 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

Approximate inclusion of four-mode couplings in vibrational coupled-cluster theory

(2012) Alberto Zoccante et al.   JOURNAL OF CHEMICAL PHYSICS

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

Spectra of water dimer from a new ab initio potential with flexible monomers

(2012) Claude Leforestier et al.   JOURNAL OF CHEMICAL PHYSICS

On the advantages of a rectangular matrix collocation equation for computing vibrational spectra from small basis sets

(2011) Sergei Manzhos et al.   CHEMICAL PHYSICS LETTERS

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

Nitrous oxide dimer: A new potential energy surface and rovibrational spectrum of the nonpolar isomer

(2010) Richard Dawes et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

An improved neural network method for solving the Schrödinger equation

(2009) Sergei Manzhos et al.   CANADIAN JOURNAL OF CHEMISTRY

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

An adaptive hierarchical sparse grid collocation algorithm for the solution of stochastic differential equations

(2009) Xiang Ma et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Vibrational energy levels of CH5+

(2008) Xiao-Gang Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Likelihood approximation by numerical integration on sparse grids

(2008) Florian Heiss et al.   JOURNAL OF ECONOMETRICS

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