Related papers: Atomistic-Continuum Coupling by Homogenization
Lattice field theory, along with its algorithmic and hardware ecosystems, has been at the forefront of computational particle and nuclear physics. It continues to deliver impressive results on the hadronic spectrum, structure, decays, and…
This paper formalizes a widely used dynamical class--replicator-mutator dynamics and Price-style selection-and-transmission--and makes explicit the modeling choices (scale, atomic unit, interaction topology, transmission kernel) that…
Understanding the evolution of electrified solid-liquid interfaces during electrochemical reactions is crucial. However, capturing the dynamic behavior of the interfaces with high temporal resolution and accuracy over long timescales…
Asymptotic homogenisation is considered for problems with integral constraints imposed on a slowly-varying microstructure; an insulator with an array of perfectly dielectric inclusions of slowly varying size serves as a paradigm. Although…
In this paper we discuss how the information contained in atomistic simulations of homogeneous nucleation should be used when fitting the parameters in macroscopic nucleation models. We show how the number of solid and liquid atoms in such…
A time dependent variational principle is used to dequantize a second order quadrupole boson Hamiltonian. The classical equations for the generalized coordinate and the constraint for angular momentum are quantized and then analytically…
Alchemical transformations showed that perturbation theory can be applied also to changes in the atomic nuclear charges of a molecule. The alchemical path that connects two different chemical species involves the conceptualization of a…
We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…
We present a novel scheme for nuclear structure calculations based on realistic nucleon-nucleon potentials. The essential ingredient is the explicit treatment of the dominant interaction-induced correlations by means of the Unitary…
Quantum phase transitions driven by electronic correlations are central to understanding the physics of graphene and related two-dimensional materials. A paradigmatic example is the semimetal-to-Mott-insulator transition on the honeycomb…
We propose a framework to solve non-linear and history-dependent mechanical problems based on a hybrid classical computer -- quantum annealer approach. Quantum Computers are anticipated to solve particular operations exponentially faster.…
In many realizations of beyond the Standard Model theories, new massive particles are introduced, leading to a multi-scale system with widely separated energy scales. In this setting the Coleman-Weinberg effective potential, which describes…
We consider the effective dynamics obtained by double-passing a far-detuned laser probe through a large atomic spin system. The net result of the atom-field interaction is a type of coherent positive feedback that amplifies the values of…
In this paper, a hybrid quasi-static atomistic simulation method at finite temperature is developed, which combines the advantages of MD for thermal equilibrium and atomic-scale finite element method (AFEM) for efficient equilibration. Some…
We propose an open-boundary molecular dynamics method in which an atomistic system is in contact with an infinite particle reservoir at constant temperature, volume and chemical potential. In practice, following the Hamiltonian adaptive…
We study the quantum phase transition of a N two-level atomic ensemble interacting with an optical degenerate parametric process, which can be described by the finite size Dicke Hamiltonian plus counter-rotating and quadratic field terms.…
In two recent papers, an isometric conformal transformation has been introduced that eliminates potential interaction terms from the Schr\"odinger equation for central potential problems. The method has been demonstrated for both the…
Programmable neutral-atom arrays provide a promising route to real-time analog simulation of strongly interacting quantum systems. We introduce a two leg Rydberg atom ladder that realizes string dynamics and controllable particle production…
We derive equations for the strongly coupled system of light and dense atomic ensembles. The formalism includes an arbitrary internal level structure for the atoms and is not restricted to weak excitation of atoms by light. In the low light…
Machine learning interatomic potentials are revolutionizing large-scale, accurate atomistic modelling in material science and chemistry. Many potentials use atomic cluster expansion or equivariant message passing frameworks. Such frameworks…