Related papers: From Electrons to Finite Elements: A Concurrent Mu…
Quantum simulations consist in the intentional reproduction of physical or unphysical models into another more controllable quantum system. Beyond establishing communication vessels between unconnected fields, they promise to solve complex…
We present an algorithm that exploits quantum parallelism to simulate randomness in a quantum system. In our scheme, all possible realizations of the random parameters are encoded quantum mechanically in a superposition state of an…
The accurate first-principles description of strongly-correlated materials is an important and challenging problem in condensed matter physics. Ab initio downfolding has emerged as a way of deriving compressed many-body Hamiltonians that…
The macroscopic properties of materials that we observe and exploit in engineering application result from complex interactions between physics at multiple length and time scales: electronic, atomistic, defects, domains etc. Multiscale…
We present a systematic and comprehensive study of finite-size effects in diffusion quantum Monte Carlo calculations of metals. Several previously introduced schemes for correcting finite-size errors are compared for accuracy and efficiency…
In this paper, we propose an efficient parallelization strategy for boundary element method (BEM) solvers that perform the electromagnetic analysis of structures with lossy conductors. The proposed solver is accelerated with the adaptive…
MD simulations of the non-equilibrium melting of aluminum are performed both with and without accounting of the electronic subsystem. A continuum model of melting is purposed basing on the obtained MD results, in which the current phase…
Semiconductor artificial graphene nanostructures where Hubbard model parameter $U/t$ can be of the order of 100, provide a highly controllable platform to study strongly correlated quantum many-particle phases. We use accurate variational…
Predictive simulation of surface chemistry is of paramount importance for progress in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-body methods should be offering deep insights into these…
We consider problems related to initial meshing and adaptive mesh refinement for the electromagnetic simulation of various structures. The quality of the initial mesh and the performance of the adaptive refinement are of great importance…
Metasurfaces have been proposed as a new paradigm to manipulate light and improve light-matter interactions. Conventional metasurfaces are restricted to the loss of materials, limiting their performance ceiling. Here, the loss of metallic…
In this paper, we develop a Bayesian multiscale approach based on a multiscale finite element method. Because of scale disparity in many multiscale applications, computational models can not resolve all scales. Various subgrid models are…
In recent years, the modeling interest has increased significantly from the molecular level to the atomic and quantum scale. The field of computational chemistry plays a significant role in designing computational models for the operation…
Workflow support typically focuses on single simulation experiments. This is also the case for simulation based on finite element methods. If entire simulation studies shall be supported, flexible means for intertwining revising the model,…
Transition metal complexes for photochemical applications often feature a high density of electron-vibrational states characterized by nonadiabatic and spin-orbit couplings. Overall, the dynamics after photoexcitation is shaped by rapid…
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
A modeling of metasurfaces in the finite element method (FEM) based on generalized sheet transition conditions (GSTCs) is presented. The discontinuities in electromagnetic fields across a metasurface as represented by the GSTC are modeled…
Flexoelectricity is characterised by the coupling of the gradient of the deformation and the electrical polarization in a dielectric material. A novel micromorphic approach is presented to accommodate the resulting higher-order gradient…
We report the first theoretical model for the alkali fluids which yields a liquid-vapor phase coexistence with the experimentally observed features and electrical conductivity estimates which are also in accord with observations. We have…