Related papers: Periodic Electronic Structure Calculations With De…

A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…

Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…

We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…

We introduce methods for estimating the spectral density of a random field on a $d$-dimensional lattice from incomplete gridded data. Data are iteratively imputed onto an expanded lattice according to a model with a periodic covariance…

Obtaining the atomistic structure and dynamics of disordered condensed phase systems from first principles remains one of the forefront challenges of chemical theory. Here we exploit recent advances in periodic electronic structure to show…

Electron pairing in one-dimensional binary Hubbard chains is studied for different values of the band-filling using the Density Matrix Renormalization Group method. The systems consist of linear arrays of sites with two types of on-site…

We formulate and analyze in detail the ground state quantum electrodynamical density functional theory (QEDFT) for a generalized Dicke model describing a collection of $N$ tight-binding dimers minimally coupled to a cavity photon mode. This…

A popular absorbing structure, often referred to as Perfect Metamaterial Absorber, comprising metallic periodic pattern over a thin low-loss grounded substrate is studied by resorting to an efficient transmission line model. This approach…

It is now well established that the homogenization of a periodic array of parallel dielectric fibers with suitably scaled high permittivity can lead to a (possibly) negative frequency-dependent effective permeability. However this result…

In the last few years several ``universal'' interatomic potentials have appeared, using machine-learning approaches to predict energy and forces of atomic configurations with arbitrary composition and structure, with an accuracy often…

Topology is now securely established as a means to explore and classify electronic states in crystalline solids. This review provides a gentle but firm introduction to topological electronic band structure suitable for new researchers in…

We present a straightforward, noniterative projection scheme that can represent the electronic ground state of a periodic system on a finite atomic-orbital-like basis, up to a predictable number of electronic states and with controllable…

We have applied the Finite Element Method to the self-consistent electronic structure calculations of molecules and solids for the first time. In this approach all the calculations are performed in "real space" and the use of non-uniform…

This paper proposes an efficient FDTD technique for determining electromagnetic fields interacting with a finite-sized 2D and 3D periodic structures. The technique combines periodic boundary conditions---modelling fields away from the edges…

We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…

We continue our study of the quantum optics of a single photon interacting with a system of two level atoms. In this work we investigate the case of a periodic arrangement of atoms. We provide a general structure theorem characterizing the…

Periodic structures are a type of metamaterial in which the physical properties depend not only on the details of the unit cell but also on how unit cells are arranged and interact with each other. In conventional engineering structures,…

We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…

Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…

Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…