Related papers: Multistate metadynamics for automatic exploration …
We find that energy surfaces of more than two atoms or molecules interacting via dipole-dipole po- tentials generically possess conical intersections (CIs). Typically only few atoms participate strongly in such an intersection. For the…
We examine a system of three-bosons confined to two dimensions in the presence of a perpendicular magnetic field within the framework of the adiabatic hyperspherical method. For the case of zero-range, regularized pseudo-potential…
Conical intersections (CI) between molecular potential energy surfaces with non-vanishing non-adiabatic couplings generally occur in any molecule consisting of at least three atoms. They play a fundamental role in describing the molecular…
Structural and static properties of a classical two-dimensional (2D) system consisting of a finite number of charged particles which are laterally confined by a parabolic potential are investigated by Monte Carlo (MC) simulations and the…
Disentangling the mechanistic details of a chemical reaction pathway is a hard problem that often requires a considerable amount of chemical intuition and a component of luck. Experiments struggle in observing short-life metastable…
Sampling from discrete distributions with multiple modes and energy barriers is fundamental to machine learning and computational physics. Recent discrete neural samplers like MDNS suffer from mode collapse and fail to sample high-energy…
Reformulating hyperdynamics without using a transition state theory (TST) dividing surface makes it possible to accelerate conventional molecular dynamics (MD) simulation using a broader range of bias potentials. A new scheme to calculate…
We theoretically investigate internal conversion processes of a photoexcited molecule in a condensed phase. The molecular system is described by two-dimensional adiabatic ground and excited potential energy surfaces (PESs) that are coupled…
We introduce a novel scheme for the mechanistic investigation of solid-solid phase transitions, which we dub \textit{metashooting}. Combining transition path sampling molecular dynamics and metadynamics, this scheme allows for both a…
Many enhanced sampling techniques rely on the identification of a number of collective variables that describe all the slow modes of the system. By constructing a bias potential in this reduced space one is then able to sample efficiently…
Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where transitions between states are most likely. Systems relevant to photochemical…
Non-Abelian holonomy in dynamical systems may arise in adiabatic transport of energetically degenerate sets of states. We examine such a holonomy structure for mixtures of energetically degenerate quantal states. We demonstrate that this…
Semiclassical electrodynamics is an appealing approach for studying light-matter interactions, especially for realistic molecular systems. However, there is no unique semiclassical scheme. On the one hand, intermolecular interactions can be…
Auxiliary nanostructures introduce additional flexibility into optomechanical manipulation schemes. Metamaterials and metasurfaces capable to control electromagnetic interactions at the near-field regions are especially beneficial for…
Metastability, i.e., partial relaxation to long-lived, quasi-stationary states before true asymptotic equilibrium sets in, emerges ubiquitously in classical and quantum dynamical systems as a result of timescales separation. In open quantum…
Metadynamics is a popular enhanced sampling scheme wherein by periodic application of a repulsive bias, one can surmount high free energy barriers and explore complex landscapes. Recently metadynamics was shown to be mathematically well…
We theoretically investigate a photosystem II-based reaction center modeled as a nonequilibrium quantum junction. We specifically focus on the electron-electron interactions that enable cotunneling events to be captured through quantum…
A microscopically resolved picture of energy flow in atom-diatom collisions is essential for understanding the non-equilibrium chemistry in rarefied and hypersonic gas flow. Here, a comprehensive ensemble of quasi-classical trajectories on…
Non-adiabatic molecular phenomena, arising from the breakdown of the Born-Oppenheimer approximation, govern the fate of virtually all photo-physical and photochemical processes and limit the quantum efficiency of molecules and other…
Non-adiabatic dynamics and conical intersections play a central role in the chemistry of most polyatomic molecules, ranging from isomerization to heterocyclic ring opening and avoided photo-damage of DNA. Studying the underpinning…