Related papers: Nudged Elastic Bands and Lightly Bound Skyrmions
We present results of calculations based on the Skyrme energy density functional including the arbitrary mixing between protons and neutrons. In this framework, single-particle states are superpositions of proton and neutron components and…
We investigate the problem of dimension reduction for plates in nonlinear magnetoelasticity. The model features a mixed Eulerian-Lagrangian formulation, as magnetizations are defined on the deformed set in the actual space. We consider…
In the derivation of low-energy effective models for solids targeting the bands near the Fermi level, the constrained random phase approximation (cRPA) has become an appreciated tool to compute the effective interactions. The Wick-ordered…
Atomistic first principles many-body computational studies were so far limited by the system size. In this work, we apply and expand the stochastic GW method allowing calculations of quasiparticle energies of giant systems. We introduce…
We consider a cantilever beam which possesses a possibly non-uniform permanent magnetization, and whose shape is controlled by an applied magnetic field. We model the beam as a plane elastic curve and we suppose that the magnetic field acts…
Random Phase Approximation (RPA) is the basic method for calculation of excited states of nuclei over the Hartree-Fock ground state, suitable also for energy density functionals (EDF or DFT). We developed a convenient formalism for…
In this work, we propose a multi-scale protocol for routine theoretical studies of chemical reaction mechanisms. The initial reaction paths of our investigated systems are sampled using the Nudged-Elastic Band (NEB) method driven by a cheap…
The modeling of solid-state transformations, such as polymorphic transitions and chemical reactions in molecular crystals, is vital for many applications including drug design or the development of new synthesis methods. However, a…
Efficient algorithms for the calculation of minimum energy paths of magnetic transitions are implemented within the geodesic nudged elastic band (GNEB) approach. While an objective function is not available for GNEB and a traditional line…
In the Skyrme model atomic nuclei are modelled as quantized soliton solutions in a nonlinear field theory of pions. The mass number is given by the conserved topological charge $B$ of the solitons. Conventionally, Skyrmions are…
This paper investigates energy-minimization finite-element approaches for the computation of nematic liquid crystal equilibrium configurations. We compare the performance of these methods when the necessary unit-length constraint is…
Hybrid quantum/classical techniques can flexibly couple ab initio simulations to an empirical or elastic medium to model materials systems that cannot be contained in small periodic supercells. However, due to electronic non-locality a…
We examine how effective-model-space (EMS) calculations of nuclear many-body systems rearrange and converge multi-particle entanglement. The generalized Lipkin-Meshkov-Glick (LMG) model is used to motivate and provide insight for future…
Partial localization is the phenomenon of self-aggregation of mass into high-density structures that are thin in one direction and extended in the others. We give a detailed study of an energy functional that arises in a simplified model…
A study of parameter sensitivity of nuclear energy density functionals, initiated in the first part of this work \cite{NV.16}, is extended by the inclusion of data on ground-state properties of finite nuclei in the application of the…
Accurately solving PDEs with localised features requires refined meshes that adapt to the solution. Traditional numerical methods, such as finite elements, are linear in nature and often ineffective for such problems, as the mesh is not…
In developing theories of nuclear binding energy such as density-functional theory, the effort required to make a fit can be daunting due to the large number of parameters that may be in the theory and the large number of nuclei in the mass…
The Skyrme model is a low-energy effective field theory for QCD, where the baryons emerge as soliton solutions. It is, however, not so easy within the standard Skyrme model to reproduce the almost exact linear growth of the nuclear masses…
We apply two very different approaches to calculate Skyrmions with baryon number B less than 23. The first employs the rational map ansatz, where approximate charge B Skyrmions are constructed from a degree B rational map between Riemann…
We investigate the Twisted Bilayer Graphene (TBG) model to obtain an analytic understanding of its energetics and wavefunctions needed for many-body calculations. We provide an approximation scheme which first elucidates why the BM…