Using an expanding nondirect product harmonic basis with an iterative eigensolver to compute vibrational energy levels with as many as seven atoms

Using symmetry-adapted optimized sum-of-products basis functions to calculate vibrational spectra

(2016) Arnaud Leclerc et al.   CHEMICAL PHYSICS LETTERS

Using a pruned, nondirect product basis in conjunction with the multi-configuration time-dependent Hartree (MCTDH) method

(2016) Robert Wodraszka et al.   JOURNAL OF CHEMICAL PHYSICS

Assessing the utility of phase-space-localized basis functions: Exploiting direct product structure and a new basis function selection procedure

(2016) James Brown et al.   JOURNAL OF CHEMICAL PHYSICS

Calculating vibrational spectra of molecules using tensor train decomposition

(2016) Maxim Rakhuba et al.   JOURNAL OF CHEMICAL PHYSICS

Adaptive vibrational configuration interaction (A-VCI): A posteriori error estimation to efficiently compute anharmonic IR spectra

(2016) Romain Garnier et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Dynamics in Phase Space using Projected von Neumann Bases

(2016) Shai Machnes et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Large scale exact quantum dynamics calculations: Ten thousand quantum states of acetonitrile

(2015) Thomas Halverson et al.   CHEMICAL PHYSICS LETTERS

Using an iterative eigensolver to compute vibrational energies with phase-spaced localized basis functions

(2015) James Brown et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

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

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

One Million Quantum States of Benzene

(2015) Thomas Halverson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Using Nested Contractions and a Hierarchical Tensor Format To Compute Vibrational Spectra of Molecules with Seven Atoms

(2015) Phillip S. Thomas et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Computation of extreme eigenvalues in higher dimensions using block tensor train format

(2014) S.V. Dolgov et al.   COMPUTER PHYSICS COMMUNICATIONS

The von Neumann basis in non-Cartesian coordinates: Application to floppy triatomic molecules

(2014) Asaf Shimshovitz et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

(2014) Thomas Halverson 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

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

Multilayer multiconfiguration time-dependent Hartree method: Implementation and applications to a Henon–Heiles Hamiltonian and to pyrazine

(2011) Oriol Vendrell et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2010) David Lauvergnat et al.   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

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

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS

Quantum-mechanical wavepacket propagation in a sparse, adaptive basis of interpolating Gaussians with collocation

(2008) J. Sielk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS