376 citations · 2k across the 34 of their papers we have counts for
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Inverse optically-induced ring currents in ring-shaped molecules
Krishna Reddy Nandipati, Sudip Sasmal, Oriol Vendrell
Permanent electronic ring currents can be supported within a manifold of degenerate excited electronic states as excitations. This requires at least…
Compact sum-of-products form of the molecular electronic Hamiltonian based on canonical polyadic decomposition
Sudip Sasmal, Markus Schröder, Oriol Vendrell
We propose an approach to represent the second-quantized electronic Hamiltonian in a compact sum-of-products (SOP) form. The approach is based on the canonical polyadic decompositi…
Modification of Thermal Chemical Rates in a Cavity via Resonant Effects in the Collective Regime
Jing Sun, Oriol Vendrell
The modification of thermal chemical rates in Fabry-Perot cavities, as observed in experiments, still poses theoretical challenges. While we have a better grasp of how the reactivi…
Cavity Jahn-Teller Polaritons in Molecules
Krishna Nandipati, Oriol Vendrell
We investigate Jahn-Teller (JT) polaritons, which emerge from the interaction of the two normal-incidence electromagnetic modes with perpendicular polarizations in a Fabry-Perot ca…
Sum-of-products form of the molecular electronic Hamiltonian and application within the MCTDH method
Sudip Sasmal, Oriol Vendrell
We introduce two different approaches to represent the second-quantized electronic Hamiltonian in a sum-of-products form. These procedures aim at mitigating the quartic scaling of…
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 coupling of the hydrated proton to its first solvation shell
Markus Schröder, Fabien Gatti, David Lauvergnat +2
The transfer of a hydrated proton between water molecules in aqueous solution is accompanied by the large-scale structural reorganization of the environment as the proton relocates…
A bosonic perspective on the classical mapping of fermionic quantum dynamics
Jing Sun, Sudip Sasmal, Oriol Vendrell
We consider the application of the original Meyer-Miller (MM) Hamiltonian to mapping fermionic quantum dynamics to classical equations of motion. Non-interacting fermionic and boso…
Dynamical Jahn-Teller effects on the generation of electronic ring currents by circularly polarized light
Krishna R. Nandipati, Oriol Vendrell
The generation of electronic ring currents in ring-shaped molecules by photo-excitation with circularly polarized laser light is considered in the presence of vibronic coupling eff…
Generalized Discrete Truncated Wigner Approximation for Nonadiabtic Quantum-Classical Dynamics
Haifeng Lang, Oriol Vendrell, Philipp Hauke
Nonadiabatic molecular dynamics occur in a wide range of chemical reactions and femtochemistry experiments involving electronically excited states. These dynamics are hard to treat…
On the Generation of Electronic Ring Currents under Vibronic Coupling Effects
Krishna R. Nandipati, Oriol Vendrell
We study the generation of electronic ring currents in the presence of nonadiabatic coupling using circularly polarized light. For this, we introduce a solvable model consisting of…
Non-adiabatic quantum dynamics without potential energy surfaces based on second-quantized electrons: application within the framework of the MCTDH method
Sudip Sasmal, Oriol Vendrell
A first principles quantum formalism to describe the non-adiabatic dynamics of electrons and nuclei based on a second quantization representation (SQR) of the electronic motion com…
Photoinduced Vibrations Drive Ultrafast Structural Distortion in Lead Halide Perovskite
Hong-Guang Duan, Vandana Tiwari, Ajay Jha +9
Organic-inorganic perovskites have shown great promise towards their application in optoelectronics. The success of this class of material is dictated by the complex interplay betw…
Towards attochemistry: Control of nuclear motion through conical intersections and electronic coherences
Caroline Arnold, Oriol Vendrell, Ralph Welsch +1
The effect of nuclear dynamics and conical intersections on electronic coherences is investigated employing a two-state, two-mode linear vibronic coupling model. Exact quantum dyna…
Collective conical intersections through light-matter coupling in a cavity
Oriol Vendrell
The ultrafast non-radiative relaxation of a molecular ensemble coupled to a cavity mode is considered theoretically and by real-time quantum dynamics. For equal coupling strength o…
Coherent dynamics in cavity femtochemistry: application of the multi-configuration time-dependent Hartree method
Oriol Vendrell
The photochemistry of a molecular ensemble coupled to a resonance cavity and triggered by a femtosecond laser pulse is investigated from a real-time, quantum dynamics perspective w…
Electronic decoherence following photoionization: full quantum-dynamical treatment of the influence of nuclear motion
Caroline Arnold, Oriol Vendrell, Robin Santra
Photoionization using attosecond pulses can lead to the formation of coherent superpositions of the electronic states of the parent ion. However, ultrafast electron ejection trigge…
Ultrafast Isomerization in Acetylene Dication: To Be or Not To Be
Zheng Li, Ludger Inhester, Chelsea Liekhus-Schmaltz +9
Experimental evidence has pointed toward the existence of ultrafast proton migration and isomerization as a key process for acetylene and its ions, however the actual mechanism for…
Correlated dynamics of the motion of proton-hole wave-packets in a photoionized water cluster
Zheng Li, Mohamed El-Amine Madjet, Oriol Vendrell +1
We explore the correlated dynamics of an electron-hole and a proton after ionization of a protonated water cluster by extreme ultra-violet (XUV) light. An ultrafast decay mechanism…
Multilayer multi-configuration time-dependent Hartree method: implementation and applications to a Henon-Heiles Hamiltonian and to pyrazine
Oriol Vendrell, Hans-Dieter Meyer
The multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) method is discussed and a fully general implementation for any number of layers based on the recursive ML-MCTDH…
Full dimensional (15D) quantum-dynamical simulation of the protonated water-dimer II: infrared spectrum and vibrational dynamics
Oriol Vendrell, Fabien Gatti, Hans-Dieter Meyer
The infrared absorption spectrum of the protonated water dimer (H5O2+) is simulated in full dimensionality (15D) in the spectral range 0-4000 cm-1. The calculations are performed u…
Full dimensional (15D) quantum-dynamical simulation of the protonated water-dimer I: Hamiltonian setup and analysis of the ground vibrational state
Oriol Vendrell, Fabien Gatti, David Lauvergnat +1
Quantum-dynamical full-dimensional (15D) calculations are reported for the protonated water dimer (H5O2+) using the multiconfiguration time-dependent Hartree (MCTDH) method. The dy…
Dynamics and Infrared Spectroscopy of the Protonated Water Dimer
Oriol Vendrell, Fabien Gatti, Hans-Dieter Meyer
The dynamics and infrared absorption spectrum of the protonated water dimer are reported by full quantum simulation. Strong couplings between the spectroscopically active proton-tr…