Related papers: Multistate metadynamics for automatic exploration …
We propose a thermodynamically consistent minimal model to study synchronization which is made of driven and interacting three-state units. This system exhibits at the mean-field level two bifurcations separating three dynamical phases: a…
Ultrafast non-equilibrium dynamics offer a route to study the microscopic interactions that govern macroscopic behavior. In particular, photo-induced phase transitions (PIPTs) in solids provide a test case for how forces, and the resulting…
We build on the concept of eigenvector continuation to develop an efficient multi-state method for the rigorous and smooth interpolation of a small training set of many-body wavefunctions through chemical space at mean-field cost. The…
Cluster dynamical mean field methods are used to calculate the normal and anomalous components of the electron self energy of the two dimensional Hubbard model. From these the evolution of the superconducting gap and the momentum dependent…
We outline a partial-fractions decomposition method for determining the one-particle spectral function and single-particle density of states of a correlated electronic system on a finite lattice in the non self-consistent T-matrix…
The issue of the nucleation and slow closure mechanisms of non superhelical stress-induced denaturation bubbles in DNA is tackled using coarse-grained MetaDynamics and Brownian simulations. A minimal mesoscopic model is used where the…
Electronic degeneracies and near-degeneracies including conical intersections and avoided crossings, typically accompanied by strong vibronic couplings and nonadiabatic transitions, play fundamental roles in photochemical, photophysical and…
Particulate composites underpin many solid-state chemical and electrochemical systems, where microstructural features such as multiphase boundaries and inter-particle connections strongly influence system performance. Advances in X-ray…
The photonic density of states (PDOS), like its' electronic coun- terpart, is one of the key physical quantities governing a variety of phenom- ena and hence PDOS manipulation is the route to new photonic devices. The PDOS is conventionally…
We present a self-contained theoretical and computational framework for dynamics following photoexcitation in quantum dots near planar interfaces. A microscopic Hamiltonian parameterized by first principles calculations is merged with a…
The ground electronic, vibrational and rotational state of the OH molecule is currently of interest as it can be manipulated by electric and magnetic fields for experimental studies in ultracold chemistry and quantum degeneracy. Based on…
We explore the simulation of conical intersections (CIs) on quantum devices, setting the groundwork for potential applications in nonadiabatic quantum dynamics within molecular systems. The intersecting potential energy surfaces of…
Mobility edges (MEs) are critical boundaries in disordered quantum systems that separate localized from extended states, significantly affecting transport properties and phase transitions. Although MEs are well-understood in single-photon…
Metadynamics is an established sampling method aimed at reconstructing the free-energy surface relative to a set of appropriately chosen collective variables. In standard metadynamics the free-energy surface is filled by the addition of…
We propose a protocol for quantum adiabatic optimization, whereby an intermediary Hamiltonian that is diagonal in the computational basis is turned on and off during the interpolation. This `diagonal catalyst' serves to bias the energy…
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 present two alternative methods for optimizing minimum energy conical intersection (MECI) molecular geometries without knowledge of the derivative coupling (DC). These methods are based on the utilization of Lagrange multipliers: i) one…
In the latest years the optical engineer's toolbox has welcomed a new concept, the metasurface. In a metasurface, properly tailored material inclusions are able to reshape the electromagnetic field of an incident beam. Change of amplitude,…
Assemblies of highly excited Rydberg atoms in an ultracold gas can be set into motion by a combination of van-der-Waals and resonant dipole-dipole interactions. Thereby, the collective electronic Rydberg state might change due to…
Energetic correlations due to polymeric constraints and the locality of interactions, in conjunction with the apriori specification of the existence of a particularly low energy state, provides a method of introducing the aspect of minimal…