Related papers: First-principles-derived effective mass approximat…

The optical extinction spectra arising from localized surface plasmon resonance in doped semiconductor nanocrystals (NCs) have intensities and lineshapes determined by free charge carrier concentrations and the various mechanisms for…

Inspired by recent experimental observations of anomalously large decay lengths in concentrated electrolytes, we revisit the Restricted Primitive Model (RPM) for an aqueous electrolyte. We investigate the asymptotic decay lengths of the…

We present a real-space formulation for coarse-graining Kohn-Sham Density Functional Theory that significantly speeds up the analysis of material defects without appreciable loss of accuracy. The approximation scheme consists of two steps.…

It is important to accurately model materials' properties at lower length scales (micro-level) while translating the effects to the components and/or system level (macro-level) can significantly reduce the amount of experimentation required…

We review the recent progress made in the computation of electromagnetic response functions in light and medium-mass nuclei using coupled-cluster theory. We show how a many-body formulation of the Lorentz integral transform method allows to…

We present a machine learning based model that can predict the electronic structure of quasi-one-dimensional materials while they are subjected to deformation modes such as torsion and extension/compression. The technique described here…

First-principles simulations have played a crucial role in deepening our understanding of the thermodynamic properties of water, and machine learning potentials (MLPs) trained on these first-principles data widen the range of accessible…

High-fidelity electron microscopy simulations required for quantitative crystal structure refinements face a fundamental challenge: while physical interactions are well-described theoretically, real-world experimental effects are…

A general method is presented to unfold band structures of first-principles super-cell calculations with proper spectral weight, allowing easier visualization of the electronic structure and the degree of broken translational symmetry. The…

Alignment of electrostatic potential between different atomic configurations is necessary for first-principles calculations of band offsets across interfaces and formation energies of charged defects. However, strong oscillations of this…

A simple band model such as the effective mass approximation (EMA) can be used to quickly obtain the lower-energy region for the band structure of monolayer molybdenum disulfide. But the EMA band model cannot give the correct description…

Through a simulation-based study we develop a statistical model-based quantification method for atomic resolution first moment scanning transmission electron microscopy (STEM) images. This method uses the uniformly weighted least squares…

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…

Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…

Protein structure prediction models are now capable of generating accurate 3D structural hypotheses from sequence alone. However, they routinely fail to capture the conformational diversity of dynamic biomolecular complexes, often requiring…

We present a method for calculating the electronic structure of correlated materials based on a truly first-principles LDA+U scheme. Recently we suggested how to calculate U from first-principles, using a method which we named constrained…

The convergence of self-consistent field equations in mean-field nuclear-electronic orbital methods strongly depends on the choice of initial guesses for quantum nuclei. Although several such guesses have been proposed in the literature, a…

This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…

Linear-response time-dependent density functional theory (LR-TDDFT) for core level spectroscopy using standard local functionals suffers from self-interaction error and a lack of orbital relaxation upon creation of the core hole. As a…

Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the level of density functional theory (DFT) usually relies one of two approaches: conceptually more complex but computationally efficient…