Related papers: Periodic Bootstrap Embedding
This study deals with cubic crystals where the contents of the simple cubic unit cells are close to n$\times$n$\times$n-bcc sublattices ($n$ = 2: diamond- and zinc-blende type, $n$ = 3: $\gamma$-brasses). First-principle results on the…
Closed-form expressions for all matrix elements required for variational calculation of the electronic structure of periodic solids have been derived using a basis of explicitly correlated Gaussians (ECGs). Periodic basis functions are…
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…
A generic class of scalar active matter, characterized at the mean field level by the diffusivity vanishing above some threshold density, was recently introduced [Golestanian R 2019 Phys. Rev. E 100 010601(R)]. In the presence of harmonic…
The interplay between matter particles and gauge fields in physical spaces with nontrivial geometries can lead to novel topological quantum matter. However, detailed microscopic mechanisms are often obscure, and unconventional spaces are…
We investigate the endofullerene system Ne@C$_{70}$, by constructing a three-dimensional Potential Energy Surface (PES) describing the translational motion of the Ne atom. We compare a plethora of electronic structure methods including:…
In this paper we investigate the stability of a recently introduced Bose-Einstein condensate (BEC) which involves logarithmic interaction between atoms. The Gaussian variational approach is employed to derive equations of motion for…
After the discovery of GMR by Fert and Gr\"unberg, electronics had a breakthrough with the birth of a new branch called spintronics. This discipline, while still young, exploits the spin of electrons. Most quantum devices exploiting this…
We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out…
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…
Correlated many-body problems ubiquitously appear in various fields of physics such as condensed matter physics, nuclear physics, and statistical physics. However, due to the interplay of the large number of degrees of freedom, it is…
Using the hybrid exchange-correlation functional within the density-functional theory, we have systematically investigated the structural and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary rocksalt (B1), zincblende…
Embedding techniques allow the efficient description of correlations within localized fragments of large molecular systems, while accounting for their environment at a lower level of theory. We introduce FragPT2: a novel embedding framework…
In this paper, we develop a framework to construct energy-preserving methods for multi-components Hamiltonian systems, combining the exponential integrator and the partitioned averaged vector field method. This leads to numerical schemes…
We introduce a spectral embedding algorithm for finding proximal relationships between nodes in signed graphs, where edges can take either positive or negative weights. Adopting a physical perspective, we construct a Hamiltonian which is…
We present an implementation of the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional within the full-potential linearized augmented-plane-wave (FLAPW) method. Pivotal to the HSE functional is the screened electron-electron interaction, which…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
Electron elastic-scattering phase shifts and cross sections along with the differential and total cross sections and polarization of low-frequency bremsstrahlung upon low-energy electron collision with endohedral fullerenes $A$@C$_{60}$ are…
Photometric Stereo methods seek to reconstruct the 3d shape of an object from motionless images obtained with varying illumination. Most existing methods solve a restricted problem where the physical reflectance model, such as Lambertian…
We have developed a new embedding method for solving scalar hyperbolic conservation laws on surfaces. The approach represents the interface implicitly by a signed distance function following the typical level set method and some embedding…