Related papers: Crystal structure optimisation using an auxiliary …
A continuum density-field formulation with particle-scale resolution is constructed to simultaneously incorporate the orientation dependence of interparticle interactions and the rotational invariance of the system, a fundamental but…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A…
Metastable materials are abundant in nature and technology, showcasing remarkable properties that inspire innovative materials design. However, traditional crystal structure prediction methods, which rely solely on energetic factors to…
Crystal structure prediction (CSP) is now increasingly used in the discovery of novel materials with applications in diverse industries. However, despite decades of developments, the problem is far from being solved. With the progress of…
We investigate theoretically globally nonuniform configurations of quantized-flux vortices in clean superconductors trapped by an external force field that induces a nonuniform vortex density profile. Using an extensive series of numerical…
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…
Many materials such as martensitic or ferromagnetic crystals are observed to be in metastable states exhibiting a fine-scale, structured spatial oscillation called microstructure; and hysteresis is observed as the temperature, boundary…
The wurtzite (wz) structure of CdS is analyzed using density functional theory within the generalized gradient approximation (GGA) and Hubbard correction (GGA+U). The total energy convergence evaluation is carried out concerning energy…
We study the static properties of cubic blue phases by numerically minimising the three-dimensional, Landau-de Gennes free energy for a cholesteric liquid crystal close to the isotropic-cholesteric phase transition. Thus we are able to…
The phase-field crystal equation, a parabolic, sixth-order and nonlinear partial differential equation, has generated considerable interest as a possible solution to problems arising in molecular dynamics. This is because the phase-field…
We describe two fitting schemes that aim to represent the high-density part of realistic equations of state for numerical simulations such as neutron star oscillations. The low-density part of the equation of state is represented by an…
To improve the efficiency of the state tomography strategy via weak value, we have searched the optimal coupling strength between the system and measuring device. For an arbitrary d-dimensional quantum system, the optimal strengths being…
Increasing photovoltaic conversion efficiency, or PCE, has proven to be a critical factor in the transition to renewable energy. There exist strong interdependencies between the perovskite crystals and multijunction architectures within…
We introduce a computational method for global optimization of structure and ordering in atomic systems. The method relies on interpolation between chemical elements, which is incorporated in a machine learning structural fingerprint. The…
A method is presented for the optimization of one-body and inhomogeneous two-body terms in correlated electronic wave functions of Jastrow-Slater type. The most general form of inhomogeneous correlation term which is compatible with crystal…
Crystal surfaces are sensitive to the surrounding environment, where atoms left with broken bonds reconstruct to minimize surface energy. In many cases, the surface can exhibit chemical properties unique from the bulk. These differences are…
Most of the novel energy materials contain multiple elements occupying a single site in their lattice. The exceedingly large configurational space of these materials imposes challenges in determining their ground-state structures. Coulomb…
We present a detailed quantum mechanical non empirical DFT investigation of the energy-optimized geometries, phase stabilities and electronic properties of bulk Pt3N, PtN and PtN2 in a set of twenty different crystal structures. Structural…
With the aim of future applications in quantum mechanical embedding in extended systems such as crystals, we suggest a simple and computationally efficient method which enables construction of a set of nonorthogonal highly localized…