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

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

(2016) Arnaud Leclerc et al.   CHEMICAL PHYSICS LETTERS

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

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

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

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

CH5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule

(2015) Robert Wodraszka et al.   Journal of Physical Chemistry Letters

Comment on “Phase-Space Approach to Solving the Time-Independent Schrödinger Equation”

(2015) James Brown et al.   PHYSICAL REVIEW LETTERS

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

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

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

Full-dimensional MCTDH/MGPF study of the ground and lowest lying vibrational states of the bihydroxide complex

(2013) Daniel Peláez et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Vibrational dynamics of the H5+ and its isotopologues from multiconfiguration time-dependent Hartree calculations

(2012) Álvaro Valdés et al.   JOURNAL OF CHEMICAL PHYSICS

Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: Excited state tunneling splittings in malonaldehyde

(2012) Thorsten Hammer et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Potential Energy and Dipole Moment Surfaces for CS2: Determination of Molecular Vibrational Energies

(2012) Ekadashi Pradhan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Vibrational Dynamics of the CH4·F–Complex

(2012) Robert Wodraszka et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Phase-Space Approach to Solving the Time-Independent Schrödinger Equation

(2012) Asaf Shimshovitz et al.   PHYSICAL REVIEW LETTERS

Theoretical studies of the tunneling splitting of malonaldehyde using the multiconfiguration time-dependent Hartree approach

(2011) Markus Schröder 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

Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations

(2011) Thorsten Hammer 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

Fast Matrix-Vector Multiplication in the Sparse-Grid Galerkin Method

(2010) Andreas Zeiser   JOURNAL OF SCIENTIFIC COMPUTING

Dynamical Tensor Approximation

(2010) Othmar Koch et al.   SIAM JOURNAL ON MATRIX ANALYSIS AND APPLICATIONS

Hierarchical Singular Value Decomposition of Tensors

(2010) Lars Grasedyck   SIAM JOURNAL ON MATRIX ANALYSIS AND APPLICATIONS

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

Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde

(2009) Thorsten Hammer et al.   JOURNAL OF CHEMICAL PHYSICS

Nonproduct quadrature grids for solving the vibrational Schrödinger equation

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

Toward black-box-type full- and reduced-dimensional variational (ro)vibrational computations

(2009) Edit Mátyus et al.   JOURNAL OF CHEMICAL PHYSICS

On the variational computation of a large number of vibrational energy levels and wave functions for medium-sized molecules

(2009) Edit Mátyus et al.   JOURNAL OF CHEMICAL PHYSICS

A New Scheme for the Tensor Representation

(2009) W. Hackbusch et al.   JOURNAL OF FOURIER ANALYSIS AND APPLICATIONS

Vibrational energy levels of CH5+

(2008) Xiao-Gang Wang 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

The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations

(2008) Uwe Manthe   JOURNAL OF CHEMICAL PHYSICS

A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces

(2008) Uwe Manthe   JOURNAL OF CHEMICAL PHYSICS

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS