Rigorous use of symmetry within the construction of multidimensional potential energy surfaces

On the benefits of localized modes in anharmonic vibrational calculations for small molecules

(2016) Paweł T. Panek et al.   JOURNAL OF CHEMICAL PHYSICS

Tuning vibrational mode localization with frequency windowing

(2016) Xiaolu Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient generation of sum-of-products representations of high-dimensional potential energy surfaces based on multimode expansions

(2016) Benjamin Ziegler et al.   JOURNAL OF CHEMICAL PHYSICS

Balancing accuracy and efficiency in selecting vibrational configuration interaction basis states using vibrational perturbation theory

(2016) Marat Sibaev 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

Hybrid Optimized and Localized Vibrational Coordinates

(2015) Emil Lund Klinting et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A simple state-average procedure determining optimal coordinates for anharmonic vibrational calculations

(2014) Bo Thomsen et al.   CHEMICAL PHYSICS LETTERS

Efficient Calculation of Anharmonic Vibrational Spectra of Large Molecules with Localized Modes

(2014) Paweł T. Panek et al.   CHEMPHYSCHEM

Toward linear scaling: Locality of potential energy surface coupling in valence coordinates

(2014) Falk Richter et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Vibrational quasi-degenerate perturbation theory with optimized coordinates: Applications to ethylene and trans-1,3-butadiene

(2014) Kiyoshi Yagi et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient anharmonic vibrational spectroscopy for large molecules using local-mode coordinates

(2014) Xiaolu Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

Optimized coordinates in vibrational coupled cluster calculations

(2014) Bo Thomsen et al.   JOURNAL OF CHEMICAL PHYSICS

Multi-layer Potfit: An accurate potential representation for efficient high-dimensional quantum dynamics

(2014) Frank Otto   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

Roadmap to spline-fitting potentials in high dimensions

(2013) M. Patrício et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

Modeling of high-order terms in potential energy surface expansions using the reference-geometry Harris–Foulkes method

(2013) Patrick Meier et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Optimized coordinates for anharmonic vibrational structure theories

(2012) Kiyoshi Yagi et al.   JOURNAL OF CHEMICAL PHYSICS

A neural network potential-energy surface for the water dimer based on environment-dependent atomic energies and charges

(2012) Tobias Morawietz et al.   JOURNAL OF CHEMICAL PHYSICS

Construction of high-dimensional neural network potentials using environment-dependent atom pairs

(2012) K. V. Jovan Jose et al.   JOURNAL OF CHEMICAL PHYSICS

Selected new developments in vibrational structure theory: potential construction and vibrational wave function calculations

(2012) Ove Christiansen   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical Study of the Raman Optical Activity Spectra of 310-Helical Polypeptides

(2011) Christoph R. Jacob   CHEMPHYSCHEM

Convergence of vibrational angular momentum terms within the Watson Hamiltonian

(2011) Michael Neff et al.   JOURNAL OF CHEMICAL PHYSICS

Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Gradient-based multiconfiguration Shepard interpolation for generating potential energy surfaces for polyatomic reactions

(2010) Oksana Tishchenko et al.   JOURNAL OF CHEMICAL PHYSICS

Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations

(2010) Manuel Sparta et al.   Journal of Chemical Theory and Computation

Permutationally invariant potential energy surfaces in high dimensionality

(2009) Bastiaan J. Braams et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Modeling of high-order many-mode terms in the expansion of multidimensional potential energy surfaces: Application to vibrational spectra

(2009) Guntram Rauhut et al.   JOURNAL OF CHEMICAL PHYSICS

A hierarchy of potential energy surfaces constructed from energies and energy derivatives calculated on grids

(2009) Eduard Matito et al.   JOURNAL OF CHEMICAL PHYSICS

Interpolating moving least-squares methods for fitting potential energy surfaces: Using classical trajectories to explore configuration space

(2009) Richard Dawes et al.   JOURNAL OF CHEMICAL PHYSICS

Analysis of Secondary Structure Effects on the IR and Raman Spectra of Polypeptides in Terms of Localized Vibrations

(2009) Christoph R. Jacob et al.   JOURNAL OF PHYSICAL CHEMISTRY B

An adaptive density-guided approach for the generation of potential energy surfaces of polyatomic molecules

(2009) Manuel Sparta et al.   THEORETICAL CHEMISTRY ACCOUNTS

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS