Related papers: Prediction Challenge: Simulating Rydberg Photoexci…
The recent observation of high-lying Rydberg states of excitons in semiconductors with relatively high binding energy motivates exploring their applications in quantum nonlinear optics and quantum information processing. Here, we study…
Singlet fission (SF) is a very significant photophysical phenomenon and possesses potential applications. In this work, we try to give the rather detailed theoretical investigation of the SF process in the stacked polyacene dimer by…
Coarse-grained (CG) conformational surface hopping (SH) adapts the concept of multisurface dynamics, initially developed to describe electronic transitions in chemical reactions, to accurately describe classical molecular dynamics at a…
Superionic phase transitions have attracted extensive interest for decades due to their promising applications and rich underlying physics. In particular, complicated many-body effects and nonadiabatic dynamics are believed to play…
The effect of spin-orbit coupling on the "Newton's cradle"-type photodynamics in the cyclic disulfide 1,2-dithiane (C4H8S2) is investigated theoretically. We consider excitation by a 290 nm laser pulse and simulate the subsequent ultrafast…
In the previous study (arXiv:2303.00479), we have derived a Floquet classical master equation (FCME) to treat nonadiabatic dynamics near metal surfaces under Floquet engineering. We have also proposed trajectory surface hopping algorithm to…
We develop a multi-state generalisation of the recently proposed mapping approach to surface hopping (MASH) for the simulation of electronically nonadiabatic dynamics. This new approach extends the original MASH method to be able to treat…
The alpha+6He low-energy reactions and the structural changes of 10Be in the microscopic alpha+alpha+N+N model are studied by the generalized two-center cluster model with the Kohn-Hulthen-Kato variation method. It is found that, in the…
The mixed quantum-classical dynamical simulation is essential to study nonadiabatic phenomena in photophysics and photochemistry. In recent years, many machine learning models have been developed to accelerate the time evolution of the…
We propose a trajectory-based method for simulating nonadiabatic dynamics in molecular systems with two coupled electronic states. Employing a quantum-mechanically exact mapping of the two-level problem to a spin-1/2 coherent state, we…
Carbon monoxide (CO) and nitrous oxide (N2O) both undergo profound structural and chemical transformations when compressed. While their individual high-P/T phase diagrams have been mapped in considerable detail, comparatively little…
We develop numerical methods for reaction-diffusion systems based on the equations of fluctuating hydrodynamics (FHD). While the FHD formulation is formally described by stochastic partial differential equations (SPDEs), it becomes similar…
Coupled cluster theory is one of the most accurate electronic structure methods for predicting ground and excited state chemistry. However, the presence of numerical artifacts at electronic degeneracies, such as complex energies, has made…
Cosine-shaped bands that occur in DFT-based electronic band structures for MgB2 are further analyzed with calculations along reciprocal directions parallel to the high symmetry G-A direction at regular intervals along G-M. Band degeneracies…
A computational study of I-BODIPY (2-ethyl-4,4-difluoro-6,7-diiodo-1,3-dimethyl-4-bora-3a,4a-diaza-s-indacene) was conducted to investigate its photophysical properties as a potential triplet photosensitizer for singlet oxygen generation.…
We study the dynamical decay of the van Hove function of Brownian hard spheres using event-driven Brownian dynamics simulations and dynamic test particle theory. Relevant decays mechanisms include deconfinement of the self particle, decay…
To elucidate the geometric structure of the putative room temperature superconductor, carbonaceous sulfur hydride, at high pressure, we present the results of an extensive computational structure search of bulk C-S-H at 250 gigapascals.…
Carbonyl complexes of $d^6$ metals with an alpha-diimine ligand exhibit both emission and ligand-selective photodissociation from MLCT states. Studying this photodissociative mechanism is challenging for experimental approaches due to an…
Smoothed Dissipative Particle Dynamics (SDPD) is a mesoscopic method which allows to select the level of resolution at which a fluid is simulated. The aim of this work is to extend SDPD to chemically reactive systems.To this end, an…
The adiabatic Born-Oppenheimer approximation is considered to be a robust approach that very rarely breaks down. Consequently, it is predominantly utilized to address various electron-phonon properties in condensed matter physics. By…