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A brief review of the SIESTA project is presented in the context of linear-scaling density-functional methods for electronic-structure calculations and molecular-dynamics simulations of systems with a large number of atoms. Applications of…
Microplastics (MPs) are ubiquitous in all ecosystems, affecting wildlife and, ultimately, human health. The complexity of natural samples plus the unspecificity of their treatments to isolate polymers renders the characterization of…
We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…
We present for the first time an efficient iterative method to directly solve the four-component Dirac-Kohn-Sham (DKS) density functional theory. Due to the existence of the negative energy continuum in the DKS operator, the existing…
An original spectral study of the compressible hybrid lattice Boltzmann method (HLBM) on standard lattice is proposed. In this framework, the mass and momentum equations are addressed using the lattice Boltzmann method (LBM), while finite…
A simple third order compact finite element method is proposed for one-dimensional Sturm-Liouville boundary value problems. The key idea is based on the interpolation error estimate, which can be related to the source term. Thus, a simple…
We study the performance of first- and second-order optimization methods for l1-regularized sparse least-squares problems as the conditioning of the problem changes and the dimensions of the problem increase up to one trillion. A rigorously…
A critical challenge inherent to the projection method applied to the Landau-Lifshitz equation is the deficiency of rigorous theoretical justifications for the stability of its projection step. To mitigate this limitation, we introduce a…
We introduce a first-principles method for predicting the magnetothermal properties of solid-state materials, which we call Sampled Effective Local Field Estimation. This approach achieves over two orders of magnitude improvement in sample…
Multi-principal element alloys (MPEAs) exhibit exceptional properties but face significant challenges in developing accurate machine-learning potentials (MLPs) due to their vast compositional and configurational complexity. Here, we…
We provide a framework to bound the probability that accumulated errors were never above a given threshold on hybrid systems. Such systems are used for example to model an aircraft or a nuclear power plant on one side and its software on…
This paper reexamines the results of Cummings in which the quantum mechanical two-level-system (TLS) interacts with the electromagnetic field with various initial distributions and extends that work for both resonant and non-resonant to…
Immersed boundary-lattice Boltzmann method (IB-LBM) has been widely used for simulation of particle-laden flows recently. However, it was limited to small-scale simulations with no more than O(103) particles. Here, we expand IB-LBM for…
We propose and analyze a class of particle methods for the Vlasov equation with a strong external magnetic field in a torus configuration. In this regime, the time step can be subject to stability constraints related to the smallness of…
Computational modeling of assembly is challenging for many systems because their timescales vastly exceed those accessible to simulations. This article describes the MultiMSM, which is a general framework that uses Markov state models…
We have extended the multilevel summation (MLS) method, originally developed to evaluate long-range Coulombic interactions in molecular dynamics (MD) simulations [Skeel et al., J. Comput. Chem., 23, 673 (2002)], to handle dispersion…
In this paper we study dispersive wave equation using the method of multiple scales (MMS) and perform several numerical tests to investigate its accuracy. The key feature of our MMS solution is the linearity of the amplitude equation and…
We develop an exact formalism for performing first-principles calculations for insulators at fixed electric polarization. As shown by Sai, Rabe, and Vanderbilt (SRV) [N. Sai, K. M. Rabe, and D. Vanderbilt, Phys. Rev. B {\bf 66}, 104108…
Recently there has been a growing interest in computational methods for quantum scattering equations that avoid the traditional decomposition of wave functions and scattering amplitudes into partial waves.The aim of the present work is to…
Simulation of mesoscopic nanostructures is a central challenge in condensed matter physics and device applications. First-principles methods provide accurate electronic structures but are computationally prohibitive for large systems, while…