Related papers: Ab-initio calculation method for charged slab syst…

We present accurate many-body results of the electronic densities in several solid materials, including Si, NaCl, and Cu. These results are obtained using the ab initio auxiliary-field quantum Monte Carlo (AFQMC) method working in a…

Fundamental theories and practical methods for large-scale electronic structure calculations are given, in which the computational cost is proportional to the system size. Accuracy controlling methods for microscopic freedoms are focused on…

Excited-state calculations, notably for quasiparticle band structures, are nowadays routinely performed within the GW approximation for the electronic self-energy. Nevertheless, certain numerical approximations and simplifications are still…

We derive the full expression for the shape of the charge spectrum that results from the illumination of a photo-multiplier tube. The derivation is for low intensity illumination with constant gain, a common condition for most nuclear and…

The use of floating bipolar electrodes in copper electro-winning cells represents an emerging technology that promises economic and operational impacts. This article presents a computational tool designed for the simulation and analysis of…

Modeling nanoscale devices quantum mechanically is a computationally challenging problem where new methods to solve the underlying equations are in a dire need. In this paper, we present an approach to calculate the charge density in…

Integral equations frequently arise in surface science, and in some cases, they must be treated as inverse problems. In our previous work on optical tweezers, atomic force microscopy, and surface force measurement apparatus, we performed…

We revisit the electromagnetic problem of wave incidence upon a uniform, dissipative dielectric slab of finite thickness. While this problem is easily solved via interface field continuity, we treat it under the viewpoint of radiative…

The capacitance of an arbitrarily shaped object is calculated with the same second-kind integral equation method used for computing static and dynamic polarizabilities. The capacitance is simply the dielectric permittivity multiplied by the…

Electrostatic interactions between dielectric objects are complex and of a many-body nature, owing to induced surface bound charge. We present a collection of techniques to simulate dynamical dielectric objects. We calculate the surface…

We review our recently developed methods for large-scale electronic structure calculations, both in one-electron theory and many-electron theory. The method are based on the density matrix representation, together with the Wannier state…

We present an implementation of the $GW$ space-time approach that allows cubic-scaling all-electron calculations with standard Gaussian basis sets without exploiting any localization nor sparsity considerations. The independent-electron…

Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…

Porous flow-through electrodes are used as the core reactive component across electrochemical technologies. Controlling the fluid flow, species transport, and reactive environment is critical to attaining high performance. However,…

Charged surfaces in contact with liquids containing ions are accompanied in equilibrium by an electric double layer consisting of a layer of electric charge on the surface that is screened by a diffuse ion cloud in the bulk fluid. This…

We describe a charge-conserving scatter-gather algorithm for particle-in-cell simulations on unstructured grids. Charge conservation is obtained from first principles, i.e., without the need for any post-processing or correction steps. This…

We propose an approach for the ab initio calculation of materials with strong electronic correlations which is based on all local (fully irreducible) vertex corrections beyond the bare Coulomb interaction. It includes the so-called GW and…

We present a set of efficient techniques in first-principles electronic-structure calculations utilizing the real-space finite-difference method. These techniques greatly reduce the overhead for performing integrals that involve…

In an effort to build a stronger microscopic foundation for radiation damage models in gallium arsenide (GaAs), the electronic properties of radiation-induced damage clusters are studied with atomistic simulations. Molecular dynamics…

We discuss the design and implementation of a system for generating charged multilayer graphene nanoplatelets and introducing a nanoplatelet into a quadrupole ion trap in high vacuum. Levitation decouples the platelet from its environment…