Related papers: Periodic Bootstrap Embedding
We consider a spatially periodic (cosine) potential as a model for a crystalline solid that interacts with a harmonically oscillating external electric field. This problem is periodic both in space and time and can be solved analytically…
Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…
Accurate approximation of the exchange-correlation (XC) energy in density functional theory (DFT) calculations is essential for reliably modelling electronic systems. Many such approximations are developed from models of the XC hole;…
Helmholtz decompositions of the elastic fields open up new avenues for the solution of linear elastic scattering problems via boundary integral equations (BIE) [Dong, Lai, Li, Mathematics of Computation,2021]. The main appeal of this…
Trapped radioactive atoms present exciting opportunities for the study of fundamental interactions and symmetries. For example, detecting beta decay in a trap can probe the minute experimental signal that originates from possible tensor or…
The Many-Body Expansion (MBE) is a useful tool to simulate condensed phase chemical systems, often avoiding the steep computational cost of usual electronic structure methods. However, it often requires higher than 2-body terms to achieve…
Electronic phase behavior in correlated-electron systems is a fundamental problem of condensed matter physics. We argue here that the change in the phase behavior near the surface and interface, i.e., {\em electronic reconstruction}, is the…
Graph embedding has been proven to be efficient and effective in facilitating graph analysis. In this paper, we present a novel spectral framework called NOn-Backtracking Embedding (NOBE), which offers a new perspective that organizes graph…
We systematically derive low-energy effective Hamiltonians for molecular solids $\beta^\prime$-$X$[Pd(dmit)$_{2}$]$_{2}$ ($X$ represents a cation) using ab initio density functional theory calculations and clarify how the cation controls…
Recently, novel numerical computation on quantum mechanics by using a bootstrap method was proposed by Han, Hartnoll, and Kruthoff. We consider whether this method works in systems with a $\theta$-term, where the standard Monte-Carlo…
Accurate calculations of molecular crystals are crucial for drug design and crystal engineering. However, periodic high-level density functional calculations using hybrid functionals are often prohibitively expensive for relevant systems.…
Traditional band theory of perfect crystalline solids often uses as input the structure deduced from diffraction experiments; when modeled by the minimal unit cell this often produces a spatially averaged model. The present study…
We describe an all-electron implementation of the Bethe-Salpeter equation (BSE) for the calculation of optical absorption spectra in the full-potential linearized augmented-plane-wave (FLAPW) method. So far, FLAPW implementations have…
We propose a new method for sampling from stationary Gaussian random field on a grid which is not regular but has a regular block structure which is often the case in applications. The introduced block circulant embedding method (BCEM) can…
Electronic correlation is believed to play an important role in exotic phenomena such as insulator-metal transition, colossal magneto resistance and high temperature superconductivity in correlated electron systems. Recently, it has been…
In materials science and particularly electron microscopy, Electron Back-scatter Diffraction (EBSD) is a common and powerful mapping technique for collecting local crystallographic data at the sub-micron scale. The quality of the…
A new supersymmetric model for electrons with generalized hopping terms and Hubbard interaction on a one-dimensional lattice is solved by means of the Bethe Ansatz. We investigate the phase diagram of this model by studying the ground state…
We propose a route toward realizing fractionalized topological phases of matter (i.e. with intrinsic topological order) by literally building on un-fractionalized phases. Our approach employs a Kondo lattice model in which a gapped…
By direct numerical simulation of the time-dependent Gross-Pitaevskii equation we study different aspects of the localization of a non-interacting ideal Bose-Einstein condensate (BEC) in a one-dimensional bichromatic quasi-periodic…
One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An…