Related papers: Anchor-based optimization of energy density functi…
Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…
Using a hydrogen molecule as a test system we demonstrate how to compute the effective potential according to the formalism of the new density functional theory (DFT), in which the basic variable is the set of spherically averaged densities…
Auxiliary particle filters (APFs) are a class of sequential Monte Carlo (SMC) methods for Bayesian inference in state-space models. In their original derivation, APFs operate in an extended state space using an auxiliary variable to improve…
The future evolution of technological systems dedicated to improve energy efficiency will strongly depend on effective and reliable Energy Storage Systems, as key components for Smart Grids, microgrids and electric mobility. Besides…
With increased global warming, there has been a significant emphasis to replace fossil fuel-dependent energy sources with clean, renewable sources. These new-age energy systems are becoming more complex with an increasing proportion of…
This paper proposes a novel channel estimation method, and a cluster-based opportunistic scheduling policy, that enhances the efficiency of wireless energy transfer in a system consisting of multiple energy receivers (ERs). Firstly, in the…
The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…
Orbital-optimized density functional theory (DFT) has emerged as an alternative to time-dependent (TD) DFT capable of describing difficult excited states with significant electron density redistribution, such as charge-transfer, Rydberg,…
The alternative separation of exchange and correlation energies proposed by Toulouse et al. [Theor. Chem. Acc. 114, 305 (2005)] is explored in the context of multi-configuration range-separated density-functional theory. The new…
We introduce numerical optimization of multi-site support functions in the linear-scaling DFT code CONQUEST. Multi-site support functions, which are linear combinations of pseudo-atomic orbitals on a target atom and those neighbours within…
The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate functionals and provide guidance for devising improved…
We propose Alternating Phase-Field Fourier Neural Networks (APF-FNNs) as a unified and physics-based framework for topology optimization. The approach decouples the design problem by representing the state, adjoint, and topology fields with…
The ELYO functional proposed in [M. Grasso, D. Lacroix, and C. J. Yang, Phys. Rev. C \textbf{95}, 054327 (2017)] belongs to the family of energy-density functionals (EDFs) inspired by effective-field theories (EFTs) and constrained by…
The standard method to generate dynamical models with a finite extent is to apply a truncation in binding energy to the distribution function. This approach has the disadvantages that one cannot choose the density to start with, that the…
Computing equilibrium shapes of crystals (ESC) is a challenging problem in materials science that involves minimizing an orientation-dependent (i.e., anisotropic) surface energy functional subject to a prescribed mass constraint. The highly…
Service Function Chaining (SFC) allows the forwarding of a traffic flow along a chain of Virtual Network Functions (VNFs, e.g., IDS, firewall, and NAT). Software Defined Networking (SDN) solutions can be used to support SFC reducing the…
We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…
A microscopic description of nuclear fission represents one of the most challenging problems in nuclear theory. While phenomenological coordinates, such as multipole moments, have often been employed to describe fission, it is not obvious…
In this paper, we consider the day-ahead operational planning problem of a radial distribution network hosting Distributed Energy Resources (DERs) including rooftop solar and storage-like loads, such as electric vehicles. We present a novel…
Partition Density Functional Theory (P-DFT) is a density embedding method that partitions a molecule into fragments by minimizing the sum of fragment energies subject to a local density constraint and a global electron-number constraint. To…