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

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

(2013) Daniel Peláez et al.   JOURNAL OF 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

Preconditioned Low-Rank Methods for High-Dimensional Elliptic PDE Eigenvalue Problems

(2013) Daniel Kressner et al.   Computational Methods in Applied Mathematics

Discovery of a General Method of Solving the Schrödinger and Dirac Equations That Opens a Way to Accurately Predictive Quantum Chemistry

(2012) Hiroshi Nakatsuji   ACCOUNTS OF CHEMICAL RESEARCH

Accurate quantum dynamics calculations using symmetrized Gaussians on a doubly dense Von Neumann lattice

(2012) Thomas Halverson et al.   JOURNAL OF CHEMICAL PHYSICS

Computing many-body wave functions with guaranteed precision: The first-order Møller-Plesset wave function for the ground state of helium atom

(2012) Florian A. Bischoff et al.   JOURNAL OF CHEMICAL PHYSICS

Constrained adiabatic trajectory method: A global integrator for explicitly time-dependent Hamiltonians

(2012) A. Leclerc 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

Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions

(2012) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

Tensor hypercontraction. II. Least-squares renormalization

(2012) Robert M. Parrish et al.   JOURNAL OF CHEMICAL PHYSICS

Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory

(2012) Edward G. Hohenstein 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

Variational calculus with sums of elementary tensors of fixed rank

(2012) Mike Espig et al.   NUMERISCHE MATHEMATIK

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

(2012) Asaf Shimshovitz et al.   PHYSICAL REVIEW LETTERS

Tensor decomposition in post-Hartree–Fock methods. I. Two-electron integrals and MP2

(2011) Udo Benedikt 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

Low-order tensor approximations for electronic wave functions: Hartree–Fock method with guaranteed precision

(2011) Florian A. Bischoff et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum dynamics by the constrained adiabatic trajectory method

(2011) A. Leclerc et al.   PHYSICAL REVIEW A

Tensor-Train Decomposition

(2011) I. V. Oseledets   SIAM JOURNAL ON SCIENTIFIC COMPUTING

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

(2010) Richard Dawes 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

Hierarchical Singular Value Decomposition of Tensors

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

Nonproduct quadrature grids for solving the vibrational Schrödinger equation

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

A New Scheme for the Tensor Representation

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

Tensor Decompositions and Applications

(2009) Tamara G. Kolda et al.   SIAM REVIEW

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