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Mixtures of bare atomic nuclei on a nearly uniform degenerate electron background are a realistic model of matter in the interior of white dwarfs. Despite tremendous progress in understanding their phase diagrams achieved mainly via…
Adaptive atomistic/continuum (a/c) coupling method is an important method for the simulation of material and atomistic systems with defects to achieve the balance of accuracy and efficiency. Residual based a posteriori error estimator is…
A hybrid parameterization of a quasiparticle equation of state is proposed, with a critical point implemented phenomenologically. On the one hand, a quasiparticle model with finite chemical potential is employed for the quark-gluon plasma…
We propose a model-based, automated, bottom-up approach for design, which is applicable to various physical domains, but in this work we focus on the electrical domain. This bottom-up approach is based on a meta-topology in which each link…
The single electron spectrum and wavefunctions in quasicrystals continue to be a fascinating problem, with few known solutions, especially in two and higher dimensions. This paper investigates the energy spectra and gap structures in…
We develop a rigorous framework for modelling the geometry equilibration of crystalline defects. We formulate the equilibration of crystal defects as a variational problems on a discrete energy space and establish qualitatively sharp…
We present novel coupling schemes for partitioned multi-physics simulation that combine four important aspects for strongly coupled problems: implicit coupling per time step, fast and robust acceleration of the corresponding iterative…
Quasicentroid molecular dynamics (QCMD) is a path-integral method for approximating nuclear quantum effects in dynamics simulations, which has given promising results for gas- and condensed-phase water. Here, by simulating the infrared…
We give an analysis of a continuation algorithm for the numerical solution of the force-based quasicontinuum equations. The approximate solution of the force-based quasicontinuum equations is computed by an iterative method using an…
This paper presents a generalized energy-based modeling framework extending recent formulations tailored for differential-algebraic equations. The proposed structure, inspired by the port-Hamiltonian formalism, ensures passivity, preserves…
A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding…
We define a finite element method for the coupling of Stokes and nonlinear Poisson--Boltzmann equations. The novelty in the formulation is that the coupling from the electric potential to the drag in the momentum balance is rewritten as a…
Post buckling problem of a large deformed beam is analyzed using canonical dual finite element method (CD-FEM). The feature of this method is to choose correctly the canonical dual stress so that the original non-convex potential energy…
Multichannel Quantum Defect Theory (MQDT) is shown to be capable of producing quantitatively accurate results for low-energy atom-molecule scattering calculations. With a suitable choice of reference potential and short-range matching…
Zero- and two-dimensional crystal defects form in open statistical ensembles, such as the grand canonical, that are usually inaccessible with conventional simulation techniques. This longstanding challenge is overcome with a new Hamiltonian…
We employ a technique that combines the configuration interaction method with the singles-doubles coupled-cluster method to perform calculation of the energy levels, transition amplitudes, lifetimes, g-factors, and magnetic dipole and…
In this paper, we study an adaptive finite element method for a class of a nonlinear eigenvalue problems that may be of nonconvex energy functional and consider its applications to quantum chemistry. We prove the convergence of adaptive…
Ultracold atomic physics experiments offer a nearly ideal context for the investigation of quantum systems far from equilibrium. We describe three related emerging directions of research into extreme non-equilibrium phenomena in atom traps:…
We study a hybrid quantum system consisting of spin ensembles and superconducting flux qubits, where each spin ensemble is realized using the nitrogen-vacancy centers in a diamond crystal and the nearest-neighbor spin ensembles are…
We computed the Compton profile of solid and liquid lithium using quantum Monte Carlo (QMC) and compared with recent experimental measurements obtaining good agreement. Importantly, we find it crucial to account for proper core-valence…