Related papers: Periodic Bootstrap Embedding
Given the growing significance of 2D materials in various optoelectronic applications, it is imperative to have simulation tools that can accurately and efficiently describe electron correlation effects in these systems. Here, we show that…
Compared to common density functionals, ab initio wave function methods can provide greater reliability and accuracy, which could prove useful when modeling adsorbates or defects of otherwise periodic systems. However, the breaking of…
We develop a fermi-bose bootstrap embedding (fb-BE) framework for the ground state of interacting elec- trons coupled to phonon mean field. The method combines bootstrap embedding for correlated electrons with a self-consistent…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM system, described with density functional theory (DFT), is…
The last several decades have seen significant advances in the theoretical modeling of materials within the fields of solid-state physics and materials science, but many methods commonly applied to this problem struggle to capture strong…
Periodic structures are ubiquitous in quantum many-body systems and quantum field theories, ranging from lattice models, compact spaces, to topological phenomena. However, previous bootstrap studies encountered technical challenges even for…
Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…
We develop a quantum embedding method that enables accurate and efficient treatment of interactions between molecules and an environment, while explicitly including many-body correlations. The molecule is composed of classical nuclei and…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schr\"odinger equation are at the heart of computational materials science. In that respect the coupled cluster hierarchy of methods plays a…
We present an embedding scheme for periodic systems that facilitates the treatment of the physically important part (here the unit cell) with advanced electronic-structure methods, that are computationally too expensive for periodic…
Bootstrap methods, initially developed for solving statistical and quantum field theories, have recently been shown to capture the discrete spectrum of quantum mechanical problems, such as the single particle Schr\"odinger equation with an…
The development and first applications of a new periodic energy decomposition analysis (pEDA) scheme for extended systems based on the Kohn-Sham approach to density functional theory are described. The pEDA decomposes the binding energy…
The pair-coupled-cluster doubles (pCCD) method has emerged as a viable approach for quantum-chemical studies of strongly correlated systems. Despite its lower formal scaling (O(N$^4$)) compared to other versions of coupled cluster (CC)…
General positivity constraints linking various powers of observables in energy eigenstates can be used to sharply locate acceptable regions for the energy eigenvalues, provided that efficient recursive methods are available to calculate the…
The analysis of fields in periodic dielectric structures arise in numerous applications of recent interest, ranging from photonic bandgap (PBG) structures and plasmonically active nanostructures to metamaterials. To achieve an accurate…
The polarizable embedding (PE) model is a fragment-based quantum-classical approach aimed at accurate inclusion of environment effects in quantum-mechanical response property calculations. The aim of this tutorial is to give insight into…
A common way to evaluate electronic integrals for polyatomic molecules is to use Becke's partitioning scheme [J. Chem. Phys.88, 2547 (1988)] in conjunction with overlapping grids centered at each atomic site. The Becke scheme was designed…
Electron backscatter diffraction (EBSD) has developed over the last few decades into a valuable crystallographic characterisation method for a wide range of sample types. Despite these advances, issues such as the complexity of sample…