相关论文: The Wannier Function Software Ecosystem for Materi…

We present a spin-dependent extension of the non-orthogonal generalized Wannier function (NGWF) formalism within the framework of linear-scaling density functional theory (LS-DFT) as implemented in the ONETEP code. In traditional LS-DFT…

In pursuance of integrating Wireless Sensor Networks (WSNs) with other systems, the use of techniques from other fields, such as machine learning and information processing, are becoming more common. Therefore, we faced the problem of…

The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and…

Soft materials, such as colloidal suspensions, polymer solutions, and biological systems, are typically multicomponent mixtures of macromolecules and simpler components (e.g., microions, monomers, solvent) that can assemble into complex…

Dynamical Mean Field Theory (DMFT) is a successful method to compute the electronic structure of strongly correlated materials, especially when it is combined with density functional theory (DFT). Here, we present an open-source…

This work belongs to a series of articles which have been dedicated to the combination of signed particles and neural networks to speed up the time-dependent simulation of quantum systems. More specifically, the suggested networks are…

In insulators, the method of Marzari and Vanderbilt [Phys. Rev. B {\bf 56}, 12847 (1997)] can be used to generate maximally localized Wannier functions whose centers are related to the electronic polarization. In the case of layered…

The future development of quantum technologies relies on creating and manipulating quantum systems of increasing complexity, with key applications in computation, simulation and sensing. This poses severe challenges in the efficient…

The accurate, reliable and efficient numerical approximation of multi-physics processes in heterogeneous porous media with varying media coefficients that include fluid flow and structure interactions is of fundamental importance in energy,…

When the first four spectral moments are considered, spectral features missing in standard Kohn-Sham (KS) density-functional theory (DFT), such as upper and lower Hubbard bands, as well as spectral satellite peaks, can be described, and the…

Information transmission in biological signaling circuits has often been described using the metaphor of a noise filter. Cellular systems need accurate, real-time data about their environmental conditions, but the biochemical reaction…

The Wigner function formalism has been applied to the analysis of elastic scattering processes. The new element of known formalism is the choice of the phase space on which the Wigner function is defined. This phase space is 4-dimensional…

Soft materials play an integral part in many aspects of modern life including autonomy, sustainability, and human health, and their accurate modeling is critical to understand their unique properties and functions. Today's finite element…

The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation…

The Wigner function is a useful tool for exploring the transition between quantum and classical dynamics, as well as the behavior of quantum chaotic systems. Evolving the Wigner function for open systems has proved challenging however; a…

Computer simulations of model systems are widely used to explore striking phenomena in promising applications spanning from physics, chemistry, biology, to materials science and engineering. The long range electrostatic interactions between…

Simulation of the interaction of light with matter, including at the few-photon level, is important for understanding the optical and optoelectronic properties of materials, and for modeling next-generation non-linear spectroscopies that…

We develop the interface tool $\verb|wan2respack|$, which connects $\verb|RESPACK|$ (software that derives the low-energy effective Hamiltonians of solids) with $\verb|Wannier90|$ (software that constructs Wannier functions).…

Experiments in engineering are typically conducted in controlled environments where parameters can be set to any desired value. This assumes that the same applies in a real-world setting -- an assumption that is often incorrect as many…

We formulate Wannier orbital overlap population and Wannier orbital Hamilton population to describe the contribution of different orbitals to electron distribution and their interactions. These methods, which are analogous to the well known…