Related papers: ELSI -- An Open Infrastructure for Electronic Stru…
We present a computationally efficient approach to perform large-scale all-electron density functional theory calculations by enriching the classical finite element basis with compactly supported atom-centered numerical basis functions that…
Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…
Solvent can occupy up to ~70% of macromolecular crystals and hence having models that predict solvent distributions in periodic systems could improve in the interpretation of crystallographic data. Yet there are few implicit solvent models…
The great success of deep neural networks is built upon their over-parameterization, which smooths the optimization landscape without degrading the generalization ability. Despite the benefits of over-parameterization, a huge amount of…
Deep perception networks in autonomous driving traditionally rely on data-intensive training regimes and post-hoc anomaly detection, often disregarding fundamental information-theoretic constraints governing stable information processing.…
The gas of the interacted electrons is usually described within Kohn-Sham approximation by the set of Poisson and Schr\"{o}dinger equations with an effective potential for the single-particle wave functions. The solution of these equations…
Reconfigurable intelligent surface (RIS) is an emerging paradigm able to control the propagation environment in wireless systems. Most of the research on RIS has been dedicated to system optimization and, with the advent of beyond diagonal…
Liquid structure at solid-liquid interfaces is critical for many natural and engineered processes ranging from biological signal transduction to electrochemical energy conversion. Advanced experimental and computational methods have…
Even though compressible plasma turbulence is encountered in many astrophysical phenomena, its effect is often not well understood. Furthermore, direct numerical simulations are typically not able to reach the extreme parameters of these…
We present an implicit solvent model for ab initio electronic structure calculations which is fully self-consistent and is based on direct solution of the nonhomogeneous Poisson equation. The solute cavity is naturally defined in terms of…
The structures of dilute electrolyte solutions close to non-uniformly charged planar substrates are systematically studied within the entire spectrum of microscopic to macroscopic length scales by means of a unified classical density…
An exchange-correlation energy functional beyond the local density approximation, based on the exchange-correlation kernel of the homogeneous electron gas and originally introduced by Kohn and Sham, is considered for electronic structure…
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…
Density functional theory is used to describe electrolyte solutions in contact with electrodes of planar or spherical shape. For the electrolyte solutions we consider the so-called civilized model, in which all species present are treated…
In current electronic structure research endeavors such as warm dense matter or machine learning applications, efficient development necessitates non-monolithic software, providing an extendable and flexible interface. The open-source idea…
The stochastic density functional theory (DFT) [Phys. Rev. Lett. 111, 106402 (2013)] is a valuable linear scaling approach to Kohn-Sham DFT that does not rely on the sparsity of the density matrix. Linear (and often sub-linear) scaling is…
A novel method for complex fluid-structure interaction (FSI) involving large structural deformation and motion is proposed. The new approach is based on a hybrid fluid formulation that combines the advantages of purely Eulerian (fixed-grid)…
High-Level Synthesis (HLS) is a pivotal electronic design automation (EDA) technology that enables the generation of hardware circuits from high-level language descriptions. A critical step in HLS is Design Space Exploration (DSE), which…
Implicit electron-density solvation models based on joint density-functional theory offer a computationally efficient solution to the problem of calculating thermodynamic quantities of solvated systems from firstprinciples quantum…
We present an ab initio full-potential linearized augmented plane-wave (FLAPW) study of the structural and electronic properties of the two bulk unstable compounds FeSi (CsCl structure) and FeSi$_2$ (CaF$_2$ structure) which have recently…