Related papers: Elastic Constants of Quantum Solids by Path Integr…
An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…
Quantum simulation holds the promise of improving the atomic simulations used at EDF to anticipate the ageing of materials of interest. One simulator in particular seems well suited to modeling interacting electrons: the Rydberg atoms…
After many years of development of the basic tools, quantum simulation with ultracold atoms has now reached the level of maturity where it can be used to investigate complex quantum processes. Planning of new experiments and upgrading…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
In this paper we address three aspects of nonlinear computational homogenization of elastic solids by two-scale finite element methods. First, we present a nonlinear formulation of the finite element heterogeneous multiscale method FE-HMM…
The usefulness of solid-state spins in quantum technologies depends on how long they can remain in a coherent superposition of quantum states. This Colloquium discusses how first-principles simulations can predict spin dynamics for…
A path integral method, combined with atomistic spin dynamics simulations, has been developed to calculate thermal quantum expectation values using a classical approach. In this study, we show how to treat Hamiltonians with non-linear…
We study equilibrium properties of a system of particles in two dimensions, interacting with pair and three body potentials, which undergoes a structural transition from a square to a rhombic lattice and thus constitutes a simple model for…
We here present, the ElasTool package, an automated toolkit for calculating the second-order elastic constants (SOECs) of any two- (2D) and three-dimensional (3D) crystal systems. It can utilize three kinds of strain-matrix sets, the…
Elastic scattering data gained for proton-proton collisions at high energies are being analyzed at the present practically only with the help of purely phenomenological mathematical models. And the question exists whether in the impact…
In this paper, we consider the intensity-based inversion method (IIM) for quantitative material parameter estimation in quasi-static elastography. In particular, we consider the problem of estimating the material parameters of a given…
A finite element approach to the elastic flow of a curve coupled with a diffusion equation on the curve is analysed. Considering the graph case, the problem is weakly formulated and approximated with continuous linear finite elements, which…
We study the elastic scattering of quantum particles based on a real Hilbert space approach to quaternionic quantum mechanics ($\mathbbm H$QM) and derive expression for the wave function, the phase shifts, as well as the optical theorem for…
We study electronic transport through a strongly interacting quantum dot by using the finite temperature extension of Wilson's numerical renormalization group (NRG) method. This allows the linear conductance to be calculated at all…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
We show how the path-integral formulation of quantum statistical mechanics can be used to construct practical {\em ab initio} techniques for computing the chemical potential of molecules adsorbed on surfaces, with full inclusion of quantum…
Here we describe an approach for simulating electronic structure on quantum computers with significantly lower asymptotic complexity than prior work. The approach uses a real-space first-quantised representation of the molecular Hamiltonian…
A computationally efficient, low order finite element formulation is developed for modelling the Navier-Stokes-Cahn-Hilliard equations, which have been established as a promising phase field modelling approach for simulation of immiscible…
A novel approach was derived to compute the elastic displacement field from a measured elastic deformation field (i.e., deformation gradient or strain). The method is based on integrating the deformation field using Finite Element…
In the future, ab initio quantum simulations of heavy ion collisions may become possible with large-scale fault-tolerant quantum computers. We propose a quantum algorithm for studying these collisions by looking at a class of observables…