Related papers: Multistate metadynamics for automatic exploration …
Toward an alternative approach to the quantum mechanic ground state search, we theoretically introduce a protocol in which energy of two identical systems are deterministically exchanged. The protocol utilizes a quantum interference between…
We present a method to determine the nodal structure of the energy gap of unconventional superconductors such as high $T_c$ materials. We show how nonlinear electrodynamics phenomena in the Meissner regime, arising from the presence of…
The phenomenon of metastability can shape dynamical processes on all temporal and spatial scales. Here, we induce metastable dynamics by pumping ultracold bosonic atoms from the lowest band of an optical lattice to an excitation band, via a…
Photonic bound states in the continuum are spatially localised modes with infinitely long lifetimes that exist within a radiation continuum at discrete energy levels. These states have been explored in various systems where their emergence…
In the construction of diabatic vibronic Hamiltonians for quantum dynamics in the excited-state manifold of molecules, the coupling constants are often extracted solely from information on the excited-state energies. Here, a new protocol is…
We add the magnetic degrees of freedom to the widely used Gaussian Approximation Potential of machine learning (ML) and present a model that describes the potential energy surface of a crystal based on the atomic coordinates as well as…
We propose a novel method to describe realistically ionization processes with absorbing boundary conditions in basis expansion within the formalism of the so-called Non-Adiabatic Quantum Molecular Dynamics. This theory couples…
We employ the Distance Matrix method to investigate metabasin dynamics in supercooled water. We find that the motion of the system consists in the exploration of a finite region of configuration space (enclosing several distinct local…
Electromagnetic metasurfaces have attracted significant interest recently due to their low profile and advantageous applications. Practically, many metasurface designs start with a set of constraints for the radiated far-field, such as…
Ab initio quantum chemistry calculations are performed for the mixed alkali triatomic system. Global minima of the ground and first excited doublet states of the trimer are found and Born-Oppenheimer potential energy surfaces of the Li atom…
While, the sulfur dioxide molecule has been extensively studied over the last decades, its photoexcitation dynamics is still unclear, due to its complexity, combining conical intersections and spin-orbit coupling between a manifold of…
We present an efficient \textit{ab initio} algorithm for quantum dynamics simulations of interacting systems that is based on the conditional decomposition of the many-body wavefunction [Phys. Rev. Lett. 113, 083003 (2014)]. Starting with…
Electronic and optical properties of a mesoscopic heterostructure of a two-dimensional quantum ring composed of Gallium Arsenide (GaAs) semiconductors are investigated. Using the confinement potential proposed by Tan-Inkson to describe the…
The exact factorization approach has led to the development of new mixed quantum-classical methods for simulating coupled electron-ion dynamics. We compare their performance for dynamics when more than two electronic states are occupied at…
We show that the empirical process associated with a system of weakly interacting diffusion processes exhibits a form of noise-induced metastability. The result is based on an analysis of the associated McKean--Vlasov free energy, which,…
A diffuse-interface model for microstructure with an arbitrary number of components and phases was developed from basic thermodynamic and kinetic principles and formalized within a variational framework. The model includes a composition…
In this work, we developed an interatomic potential for saturated hydrocarbons using the modified embedded-atom method (MEAM), a reactive semi-empirical many-body potential based on density functional theory and pair potentials. We…
Photoionization of atoms immersed in an environment such as an ultracold gas is investigated. We show that the interference of two ionization pathways, one passing directly to the continuum and one accounting for scattering processes…
Phase diagrams are an invaluable tool for material synthesis and provide information on the phases of the material at any given thermodynamic condition. Conventional phase diagram generation involves experimentation to provide an initial…
We propose an efficient and general strategy of metadynamics (MetaD) for investigating interstitial diffusion in a crystal by exploiting crystallographic symmetry. Assuming complete ignorance of the diffusion phenomenon of interest, the…