Related papers: A self-consistent systematic optimization of range…
We discuss the system-specific optimization of long-range separated density functional theory (DFT) for the prediction of electronic properties relevant for a photocatalytic cycle based on an Ir(III) photosensitizer (IrPS). Special…
Recently, two nonempirical hybrid functionals, dielectric-dependent range-separated hybrid functional based on the Coulomb-attenuating method (DD-RSH-CAM) and doubly screened hybrid functional (DSH), have been suggested by [Chen et al,…
Under interpolation-type assumptions such as the strong growth condition, stochastic optimization methods can attain convergence rates comparable to full-batch methods, but their performance, particularly for SGD, remains highly sensitive…
In this work, we prove rigorous error estimates for a hybrid method introduced in [15] for solving the time-dependent radiation transport equation (RTE). The method relies on a splitting of the kinetic distribution function for the…
In management, business, economics, science, engineering, and research domains, Large Scale Global Optimization (LSGO) plays a predominant and vital role. Though LSGO is applied in many of the application domains, it is a very troublesome…
Self-interaction is a fundamental flaw of practical Kohn-Sham Density Functional Theory (KS DFT) approximations responsible for numerous qualitative and even catastrophic shortcomings. Whereas self-interaction is easy to characterize in…
In this paper, we study the following robust optimization problem. Given an independence system and candidate objective functions, we choose an independent set, and then an adversary chooses one objective function, knowing our choice. Our…
The implementation of the orbital minimization method (OMM) for solving the self-consistent Kohn-Sham (KS) problem for electronic structure calculations in a basis of non-orthogonal numerical atomic orbitals of finite-range is reported. We…
Current-spin density functional theory (CSDFT) provides a framework to describe interacting many-electron systems in a magnetic field which couples to both spin- and orbital-degrees of freedom. Unlike in usual (spin-) density functional…
This paper addresses an Optimal Transport (OT)-based efficient multi-robot exploration problem, considering the energy constraints of a multi-robot system. The efficiency in this problem implies how a team of robots (agents) covers a given…
Comparing structured objects such as graphs is a fundamental operation involved in many learning tasks. To this end, the Gromov-Wasserstein (GW) distance, based on Optimal Transport (OT), has proven to be successful in handling the specific…
Reconfigurable holographic surfaces (RHS) are intrinsically amalgamated with reconfigurable intelligent surfaces (RIS), for beneficially ameliorating the signal propagation environment. This potent architecture significantly improves the…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
In this note we propose a new variant of the hybrid variance-reduced proximal gradient method in [7] to solve a common stochastic composite nonconvex optimization problem under standard assumptions. We simply replace the independent…
Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…
We theoretically study high-harmonic generation (HHG) from transition metal elements Mn and Mn$^+$, using full-dimensional, all-electron, first-principles simulations. The HHG spectra calculated with the time-dependent complete-active-space…
This paper proposes a novel semi-self sensing hybrid reconfigurable intelligent surface (SS-HRIS) in terahertz (THz) bands, where the RIS is equipped with reflecting elements divided between passive and active elements in addition to…
Reduced density matrix functional theory (RDMFT) calculations are usually implemented in a decoupled manner, where the orbital and occupation optimizations are repeated alternately. Typically, orbital updates are performed using the unitary…
Reconfigurable Intelligent Surfaces (RISs) have emerged as a promising technology for enhancing satellite communication systems by manipulating the phase of electromagnetic waves. This study addresses optimising phase shift values…
Rare-earth oxides (REOs) are an important class of materials owing to their unique properties, including high ionic conductivities, large dielectric constants, and elevated melting temperatures, making them relevant to several technological…