4 citations · 4 across the 3 of their papers we have counts for
6 papers
Accurate, full-dimensional computations of thousands of complex vibrational eigenstates with tree tensor network states
Henrik R. Larsson, Brieuc Le Dé, Gino E. Gamboni
Tree tensor network states (TTNSs) combined with the density matrix renormalization group (DMRG) are emerging as powerful tools for vibrational and vibronic structure simulations i…
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu +100
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum…
Localized intrinsic bond orbitals decode correlated charge migration dynamics
Imam S. Wahyutama, Madhumita Rano, Henrik R. Larsson
For decades, scientists have studied the intricate charge migration dynamics, where after ionization a localized charge distribution ("hole") migrates across the molecule on a femt…
Computing excited eigenstates using inexact Lanczos methods and tree tensor network states
Madhumita Rano, Henrik R. Larsson
To understand the dynamics of quantum many-body systems, it is essential to study excited eigenstates. While tensor network states have become a standard tool for computing ground…
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
Léon E. Cigrang, Basile F. E. Curchod, Rebecca A. Ingle +42
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a spe…
Benchmarking vibrational spectra: 5000 accurate eigenstates of acetonitrile using tree tensor network states
Henrik R. Larsson
Accurate vibrational spectra are essential for understanding how molecules behave, yet their computation remains challenging and benchmark data to reliably compare different method…