Related papers: Using a multistate Mapping Approach to Surface Hop…
This Perspective is part of a Special Topic that explored the maturity of nonadiabatic molecular dynamics for predicting photochemical processes. In 2023, a prediction challenge was issued to the community of computational photochemists to…
The presence of two chlorine atoms in 1,2-dichloroethene allows for isomerisation around the double bond. This isomerisation can lead to rich photochemistry. We present a time-resolved pump-probe photoelectron spectroscopy measurement on…
In bilayers of semiconducting transition metal dichalcogenides, the twist angle between layers can be used to introduce a highly regular periodic potential modulation on a length scale that is large compared to the unit cell. In such…
Cyclobutadiene is a well-known playground for theoretical chemists and is particularly suitable to test ground- and excited-state methods. Indeed, due to its high spatial symmetry, especially at the $D_{4h}$ square geometry but also in the…
Many physical properties of small organic molecules are dependent on the current crystal packing, or polymorph, of the material, including bioavailability of pharmaceuticals, optical properties of dyes, and charge transport properties of…
Precession of a converged beam during acquisition of a 4D-STEM dataset improves strain, orientation, and phase mapping accuracy by averaging over continuous angles of illumination. Precession experiments usually rely on integrated systems,…
Recently, the mapping approach to surface hopping (MASH) was proposed as a method to simulate the non-adiabatic dynamics of two-level systems. It was shown that the method possesses many desirable qualities, both theoretically and through…
Many fundamental processes of structural changes at surfaces occur on a pico- or femtosecond time scale. In order to study such ultra-fast processes, we have combined modern surface science techniques with fs-laser pulses in a pump-probe…
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…
The giant exciton binding energy and the richness of degrees of freedom make monolayer transition metal dichalcogenide an unprecedented playground for exploring exciton physics in 2D systems. Thanks to the well energetically separated…
In strongly correlated transition metal dichalcogenides, an intricate interplay of polaronic distortions, stacking arrangement, and electronic correlations determines the nature of the insulating state. Here, we study the response of the…
We investigate steady-state properties of a two-dimensional incoherent-pumped dissipative Bose-Hubbard model, which describes a photon square lattice. This incoherent pumping exhibits an important environment-induced higher-order…
Quantum applications of solid state systems base upon generation and control of coherent electronic excitations. Prominent examples are exciton states in semiconductors excitable by photons. The high oscillator strength of electric-dipole…
A one-dimensional model of interacting electrons with on-site $U$, nearest-neighbor $V$, and pair-hopping interaction $W$ is studied at half-filling using the continuum limit field theory approach. The ground state phase diagram is obtained…
Time-resolved coincidence imaging of photoelectrons and photoions represents the most complete experimental measurement of ultrafast excited state dynamics, a multi-dimensional measurement for a multi-dimensional problem. Here we present…
Core level binding energies and absorption edges are at the heart of many experimental techniques concerned with element-specific structure, electronic structure, chemical reactivity, elementary excitations and magnetism. X-ray…
We investigate ultrafast dynamics of the lowest singlet excited electronic state in liquid nitrobenzene using Ultrafast Transient Polarization Spectroscopy (UTPS), extending the well-known technique of Optical-Kerr Effect (OKE) spectroscopy…
Gas phase ultrafast electron diffraction (GUED) has become a powerful technique to directly observe the structural dynamics of photoexcited molecules. GUED reveals information about the nuclear motions that is complementary to the…
A surface-hopping algorithm recently derived from the exact factorization approach, SHXF, [Ha, Lee, Min, J. Phys. Chem. Lett. 9, 1097 (2018)] introduces an additional term in the electronic equation of surface-hopping, which couples…
Hybridization of highly itinerant Dirac electrons with localized flat-band states is predicted to yield emergent phenomena such as exotic heavy-fermion behaviour. Epitaxial graphene on two-dimensional adsorbate structures on SiC(0001),…