Related papers: Exact-Factorization-Based Surface-Hopping for Mult…
The exact factorization of the time-dependent electron-nuclear wavefunction has been employed successfully in the field of quantum molecular dynamics simulations for interpreting and simulating light-induced ultrafast processes. In this…
We describe how to simulate charge diffusion in organic semiconductors using a recently introduced mixed quantum-classical method, the mapping approach to surface hopping (MASH). In contrast to standard fewest-switches surface hopping, this…
Predicting the quantum dynamics of promising solid-state and molecular quantum technology candidates remains a formidable challenge. Yet, accessing these dynamics is key to understanding and controlling decoherence mechanisms -- a…
Quantum computers have emerged as a promising platform to simulate the strong electron correlation that is crucial to catalysis and photochemistry. However, owing to the choice of a trial wave function employed in the popular hybrid…
We introduce a novel computational framework for excited-states molecular quantum dynamics simulations driven by quantum computing-based electronic-structure calculations. This framework leverages the fewest-switches surface-hopping method…
We investigate aspects of non-equilibrium dynamics of strongly coupled field theories within holography. We establish a hydrodynamic description for anomalous quantum field theories subject to a strong external field for the first time in…
In this work, we extend the source-free (SF) exchange correlation (XC) functional developed by Sangeeta Sharma and co-workers to plane-wave density functional theory (DFT) based on the projector augmented wave (PAW) method. This constraint…
Accurate modeling of conical intersections is crucial in nonadiabatic molecular dynamics, as these features govern processes such as radiationless transitions and photochemical reactions. Conventional electronic structure methods, including…
Density functional theory has been an essential analysis tool for both theoretical and experimental chemists since accurate hybrid functionals were developed. Here we propose a local hybrid method derived from the optimized effective…
We present a rare event sampling scheme applicable to coupled electronic excited states. In particular, we extend the forward flux sampling (FFS) method for rare event sampling to a nonadiabatic version (NAFFS) that uses the trajectory…
Modelling interfacial dynamics with soluble surfactants in a multiphase system is a challenging task. Here, we consider the numerical approximation of a phase-field surfactant model with fluid flow. The nonlinearly coupled model consists of…
Using the recently developed multistate mapping approach to surface hopping (multistate MASH) method combined with SA(3)-CASSCF(12,12)/aug-cc-pVDZ electronic structure calculations, the gas-phase isotropic ultrafast electron diffraction…
We give a simple way to detect the geometric phase shift and the conditional geometric phase shift with Josephson junction system. Comparing with the previous work(Falcl G, Fazio R, Palma G.M., Siewert J and Verdal V, {\it Nature} {\bf…
This study introduces the FSSH-2 scheme, a redefined and numerically stable adiabatic Fewest Switches Surface Hopping (FSSH) method for mixed quantum-classical dynamics. It reformulates the standard FSSH hopping probability without…
Recent advances in numerically exact quantum dynamics methods have brought the dream of accurately modeling the dynamics of chemically complex open systems within reach. Path-integral-based methods, hierarchical equations of motion (HEOM)…
New ab-initio surface hopping simulations of the excited state dynamics of CS$_2$ including spin-orbit coupling are compared to new experimental measurements using a multiphoton ionisation probe in a photoelectron spectroscopy experiment.…
The decoherence of a two-state system coupled with a sub-Ohmic bath is investigated theoretically by means of the perturbation approach based on a unitary transformation. It is shown that the decoherence depends strongly and sensitively on…
Nonadiabatic quantum interferences emerge whenever nuclear wavefunctions in different electronic states meet and interact in a nonadiabatic region. In this work, we analyze how nonadiabatic quantum interferences translate in the context of…
We demonstrate how the mixed dynamic form factor (MDFF) can be interpreted as a quadratic form. This makes it possible to use matrix diagonalization methods to reduce the number of terms that need to be taken into account when calculating…
The recent improvement in experimental capabilities for interrogating and controlling molecular systems with ultrafast coherent light sources calls for the development of theoretical approaches that can accurately and efficiently treat…