相关论文: Interface tool from Wannier90 to RESPACK: wan2resp…

The electronic structure of solids can routinely be calculated by standard methods like density functional theory. However, in complicated situations like interfaces, grain boundaries or contact geometries one needs to resort to more…

By using the properties of orthogonal polynomials, we present an exact unitary transformation that maps the Hamiltonian of a quantum system coupled linearly to a continuum of bosonic or fermionic modes to a Hamiltonian that describes a…

Maximally-localized Wannier functions are quantum wavefunctions resembling atomic orbitals that are used to describe electrons in condensed matter. Since their introduction in 1997, these functions have become ubiquitous in ab initio…

A recently proposed ab initio Hartree-Fock approach aimed at directly obtaining the Wannier functions of a crystalline insulator is applied to polymers. The systems considered are the LiH chain and trans-polyacetylene. In addition to being…

We work in theories with both light and heavy particles. A method to obtain an effective low energy action with respect to the light particle is presented. Thanks to Wilsonian renormalization, we obtain effective actions with finite number…

We investigate the interplay of band structure topology and localization properties of Wannier functions. To this end, we extend a recently proposed compressed sensing based paradigm for the search for maximally localized Wannier functions…

We adapt the Worldline Formalism to obtain resummed expressions for the effective action and the heat kernel of a quantum scalar field coupled to a Yukawa background. The resummation includes all the invariants built from powers, first…

Thanks to the nearsightedness principle, the low-energy electronic structure of solids can be represented by localized states such as the Wannier functions. Wannier functions are actively being applied to a wide range of phenomena in…

Scalable learning for planning research generally involves juggling between different programming languages for handling learning and planning modules effectively. Interpreted languages such as Python are commonly used for learning routines…

State-of-the-art superconducting qubits rely on a limited set of thin-film materials. Expanding their materials palette can improve performance, extend operating regimes, and introduce new functionalities, but conventional thin-film…

The relation between a structure and the function running on that structure is of central interest in many fields, including computer science, biology (organ vs. function), psychology (body vs. mind), architecture (designs vs.…

We establish a first-principles theory of vacuum Wannier functions unifying tight-binding and nearly-free-electron descriptions across solid-vacuum interfaces. Analytic solutions for canonical Wannier functions in arbitrary dimension and…

With their high energy efficiency, processing-in-memory (PIM) arrays are increasingly used for convolutional neural network (CNN) inference. In PIM-based CNN inference, the computational latency and energy are dependent on how the CNN…

This paper surveys some results on Wick product and Wick renormalization. The framework is the abstract Wiener space. Some known results on Wick product and Wick renormalization in the white noise analysis framework are presented for…

A binary's behavior is greatly influenced by how the compiler builds its source code. Although most compiler configuration details are abstracted away during compilation, recovering them is useful for reverse engineering and program…

We present a non-standard Hubbard model applicable to arbitrary single-particle potential profiles and inter-particle interactions. Our approach involves a novel treatment of Wannier functions, free from the ambiguities of conventional…

A non-iterative method is presented to calculate the closest Wannier functions (CWFs) to a given set of localized guiding functions, such as atomic orbitals, hybrid atomic orbitals, and molecular orbitals, based on minimization of a…

We propose a second version of the van der Waals density functional (vdW-DF2) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange functional and the use of a large-N asymptote gradient…

We analyze two weak random operators, initially motivated from processes in random environment. Intuitively speaking these operators are ill-defined, but using bilinear forms one can deal with them in a rigorous way. This point of view can…

WebAssembly, or Wasm, is a low-level binary language that enables execution of near-native-performance code in web browsers. Wasm has proven to be useful in applications including gaming, audio and video processing, and cloud computing,…