Related papers: Ab Initio Effective One-Electron Potential Operato…
The $\Delta$SCF DFT approach defines the system energy as a function of orbital occupancy. Inspired by Landau Fermi liquid theory, we develop an occupancy extrapolation (OE) method that captures excited-state energies via a Taylor expansion…
Magnetic resonance imaging (MRI) based electrical properties tomography (EPT) is the quantification of the conductivity and permittivity of different tissues. These electrical properties can be obtained through different reconstruction…
Dual-energy computed tomography (DECT) is a promising technology that has shown a number of clinical advantages over conventional X-ray CT, such as improved material identification, artifact suppression, etc. For proton therapy treatment…
Leveraging matrix sparsity has proven a fruitful strategy for accelerating quantum chemical calculations. Here we present the hierarchical SOS-MP2 algorithm, which uses hierarchical matrix ($\mathcal{H}^{2}$) compression of the electron…
We analyze the low-energy e-N2 collisions within the framework of the Modified-Effective Range Theory (MERT) for the long-range potentials, developed by O'Malley, Spruch and Rosenberg [Journal of Math. Phys. 2, 491 (1961)]. In comparison to…
In this paper, we study the Multi-Period Optimal Power Flow problem (MOPF) with electric vehicles (EV) under emission considerations. We integrate three different real-world datasets: household electricity consumption, marginal emission…
Recently, we developed a new method for generating effective core potentials (ECPs) using valence energy isospectrality with explicitly correlated all-electron (AE) excitations and norm-conservation criteria. We apply this methodology to…
We develop interactions from chiral effective field theory (EFT) that are tailored to the harmonic oscillator basis. As a consequence, ultraviolet convergence with respect to the model space is implemented by construction and infrared…
The accurate prediction of electronic response properties of extended molecular systems has been a challenge for conventional, explicit density functionals. We demonstrate that a self-interaction correction implemented rigorously within…
The energy minimization involved in density functional calculations of electronic systems can be carried out using an exponential transformation that preserves the orthonormality of the orbitals. The energy of the system is then represented…
We present an Effective Field Theory (EFT) formalism which describes the dynamics of non-relativistic extended objects coupled to gravity. The formalism is relevant to understanding the gravitational radiation power spectra emitted by…
Correlation effects of an electron gas in an external potential are derived using an Effective Action functional method. Corrections beyond the random phase approximation (RPA) are naturally incorporated by this method. The Effective Action…
In this work, we derive a correct expression for the one--component plasma (OCP) energy via the angular--averaged Ewald potential (AAEP). Unlike E.~Yakub and C.~Ronchi (J. Low Temp. Phys. 139, 633 (2005)), who had tried to obtain the same…
We present a model-independent approach to electric quadrupole transitions of deformed nuclei. Based on an effective theory for axially symmetric systems, the leading interactions with electromagnetic fields enter as minimal couplings to…
Radiative transfer effects need to be taken into account when analysing spectral line observations. When the data are not sufficient for detailed modelling, simpler methods are needed. The escape probability formalism (EPF) is one such…
Contact probabilities between loci, separated by arbitrary genomic distance, for a number of cell types have been reported using genome-wide chromosome conformation capture (Hi-C) experiments. How to extract the effective interaction…
Predictive simulation of electrochemical interfaces requires atomistic models that capture reactive bond rearrangements, long-range electrostatics, and charge distributions reflecting the electronic distinctness of electrode and…
We apply the optimized effective potential method (OPM) to the multiplet energies of the 3d$^n$ transition metal atoms, where the orbital dependence of the energy functional with respect to orbital wave function is the single-configuration…
We present a dynamic resource allocation strategy for energy-efficient and Electromagnetic Field (EMF) exposure aware computation offloading at the wireless network edge. The goal is to maximize the overall system sum-rate of offloaded…
We use a large-scale 6 hbar Omega calculation for Li6 with microscopically derived two-body interaction to construct the 0 hbar Omega 0p-shell effective hamiltonian, electric quadrupole, and magnetic dipole operators. While the E2 and M1 6…