116 citations · 613 across the 17 of their papers we have counts for
12 papers · 1 filter
Simulating real-time molecular electron dynamics efficiently using the time-dependent density matrix renormalization group
Imam S. Wahyutama, Henrik R. Larsson
Compared to ground state electronic structure optimizations, accurate simulations of molecular real-time electron dynamics are usually much more difficult to perform. To simulate e…
2500 vibronic eigenstates of the NO radical
Henrik R. Larsson, Alexandra Viel
The nitrate radical NO plays an important role in atmospheric chemistry, yet many aspects of its coupled and anharmonic vibronic structure remain elusive. Here, using an accura…
Block2: a comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond
Huanchen Zhai, Henrik R. Larsson, Seunghoon Lee +10
Block2 is an open source framework to implement and perform density matrix renormalization group and matrix product state algorithms. Out-of-the-box it supports the eigenstate, tim…
State-resolved infrared spectrum of the protonated water dimer: Revisiting the characteristic proton transfer doublet peak
Henrik R. Larsson, Markus Schröder, Richard Beckmann +4
The infrared (IR) spectra of protonated water clusters encode precise information on the dynamics and structure of the hydrated proton. However, the strong anharmonic coupling and…
The chromium dimer: closing a chapter of quantum chemistry
Henrik R. Larsson, Huanchen Zhai, C. J. Umrigar +1
The complex electronic structure and unusual potential energy curve of the chromium dimer have fascinated scientists for decades, with agreement between theory and experiment so fa…
Matrix product states with large sites
Henrik R. Larsson, Huanchen Zhai, Klaas Gunst +1
We explore various ways to group orbitals into clusters in a matrix product state (MPS). We explain how a generic cluster MPS can often lead to an increase in computational cost an…
Minimal matrix product states and generalizations of mean-field and geminal wavefunctions
Henrik R. Larsson, Carlos A. Jiménez-Hoyos, Garnet Kin-Lic Chan
Simple wavefunctions of low computational cost but which can achieve qualitative accuracy across the whole potential energy surface (PES) are of relevance to many areas of electron…
Computing vibrational eigenstates with tree tensor network states (TTNS)
Henrik R. Larsson
We present how to compute vibrational eigenstates with tree tensor network states (TTNSs), the underlying ansatz behind the multilayer multiconfiguration time-dependent Hartree (ML…
Resonance dynamics of DCO () simulated with the dynamically pruned discrete variable representation (DP-DVR)
Henrik R. Larsson, Jens Riedel, Jie Wei +2
Selected resonance states of the deuterated formyl radical in the electronic ground state () are computed using our recently introduced dynamically pruned di…
Dynamical pruning of the multiconfiguration time-dependent Hartree method (DP-MCTDH): An efficient approach for multidimensional quantum dynamics
Henrik R. Larsson, David J. Tannor
We present two strategies for combining dynamical pruning with the multiconfiguration time-dependent Hartree method (DP-MCTDH), where dynamical pruning means on-the-fly selection o…
Efficient molecular quantum dynamics in coordinate and phase space using pruned bases
Henrik R. Larsson, Bernd Hartke, David J. Tannor
We present an efficient implementation of dynamically pruned quantum dynamics, both in coordinate space and in phase space. We combine the ideas behind the biorthogonal von Neumann…
Correlation effects in strong-field ionization of heteronuclear diatomic molecules
Henrik R. Larsson, Sebastian Bauch, Lasse Kragh Sørensen +1
We develop a time-dependent theory to investigate electron dynamics and photoionization processes of diatomic molecules interacting with strong laser fields including electron-elec…