Related papers: opt-DDAP: Optimisable density-derived atomic point…
Atomistic-to-Continuum (AtC) coupling methods are a novel means of computing the properties of a discrete crystal structure, such as those containing defects, that combine the accuracy of an atomistic (fully discrete) model with the…
With tens of petaflops supercomputers already in operation and exaflops machines expected to appear within the next 10 years, efficient parallel computational methods are required to take advantage of such extreme-scale machines. In this…
An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…
Electrified chemical processes are incentivized by exposure to time-varying electricity markets to operate flexibly, but participating in demand response schemes can require satisfying terminal constraints over long horizons. Specifically,…
The development of variational density functional theory approaches to excited electronic states is impeded by limitations of the commonly used self-consistent field (SCF) procedure. A method based on a direct optimization approach as well…
We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that…
Here we demonstrate workably accurate estimation of optical excitation threshold for large systems comprising of hundreds of atoms through an anti-causally corrected(ACC) real-time dynamics(RTD) approach implemented in a minimal…
In this paper, we propose a distributed algorithm, called Directed-Distributed Gradient Descent (D-DGD), to solve multi-agent optimization problems over directed graphs. Existing algorithms mostly deal with similar problems under the…
A model system is proposed to investigate the chemical equilibrium and mechanical stability of biological spherical-like nanoshells in contact with an aqueous solution with added dissociated electrolyte of a given concentration. The ionic…
To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…
Density functional theory (DFT) provides convenient electronic structure methods for the study of molecular systems and materials. Regular Kohn-Sham DFT calculations rely on unitary transformations to determine the ground-state electronic…
Locality of compact one-electron orbitals expanded strictly in terms of local subsets of basis functions can be exploited in density functional theory (DFT) to achieve linear growth of computation time with systems size, crucial in…
We present a plane-wave basis set implementation of charge constrained density functional molecular dynamics (CDFT-MD) for simulation of electron transfer reactions in condensed phase systems. Following earlier work of Wu et al. Phys. Rev.…
A multi-physics formulation for Data Driven Prognosis (DDP) is developed. Unlike traditional predictive strategies that require controlled off-line measurements or training for determination of constitutive parameters to derive the…
We demonstrate an efficient scheme for continuous trap loading based upon spatially selective optical pumping. We discuss the case of $^{1}$S$_{0}$ calcium atoms in an optical dipole trap (ODT), however, similar strategies should be…
We present an accurate and efficient algorithm to calculate the electrostatic interaction of charged point particles with partially periodic boundary conditions that are confined along the nonperiodic direction by two metallic parallel…
Atomic displacement parameters (ADPs) are crystallographic information that describe the statistical distribution of atoms around an atom site. Anisotropic ADPs by atom were directly derived from classical molecular dynamics (MD)…
Using time-dependent current-density functional theory, we derive analytically the dynamical exchange-correlation correction to the DC conductance of nanoscale junctions. The correction pertains to the conductance calculated in the…
New computational strategies, such as molecular docking, are emerging to speed up the drug discovery process. This method predicts the activity of molecules at the binding site of proteins, helping to select the ones that exhibit desirable…
The problem of the determination of the charge density from limited information about the charge form factor is an ill-posed inverse problem. A Bayesian probabilistic approach to this problem which permits to take into account both errors…