Related papers: Combining linear interpolation with extrapolation …
Modification of coupled integral equations method (CIEM) for calculating the characteristics of the accelerating structures is presented in this paper. In earlier developed CIEM schemes the coupled integral equations are derived for the…
An alternative separation of short-range exchange and correlation energies is used in the framework of second-order range-separated density-functional perturbation theory. This alternative separation was initially proposed by Toulouse et…
Nonlinear response theory, in contrast to linear cases, involves (dynamical) details, and this makes application to many body systems challenging. From the microscopic starting point we obtain an exact response theory for a small number of…
The random-phase approximation to the ground state correlation energy (RPA) in combination with exact exchange (EX) has brought Kohn-Sham (KS) density functional theory one step closer towards a universal, "general purpose first principles…
We investigate the performance of the range-separated hybrid (RSH) scheme, which combines long-range Hartree-Fock (HF) and a short-range density-functional approximation (DFA), for calculating photoexcitation/photoionization spectra of the…
Discrete empirical interpolation method (DEIM) estimates a function from its incomplete pointwise measurements. Unfortunately, DEIM suffers large interpolation errors when few measurements are available. Here, we introduce Sparse DEIM…
In this paper, we apply the recently developed ab initio renormalized excitonic method (REM) to the excitation energy calculations of various molecular aggregates, through the extension of REM to the time-dependent density functional theory…
The expectation value of the Hamiltonian using a model wave function is widely used to estimate the eigenvalues of electronic Hamiltonians. We explore here a modified formula for models based on long-range interaction. It scales differently…
Excitons, Coulomb-bound electron-hole pairs, play a fundamental role in both optical excitation and correlated phenomena in solids. When an exciton interacts with other quasi-particles, few- and many-body excited states, such as trions,…
We propose here a new model termed as the Differential Equation Model for the ground to first 2+ state excitation energy E2 of a given even-even nucleus, according to which the energy E2 is expressed in terms of its derivatives with respect…
We have performed self-consistent calculations for first and second row atoms using a variant of density-functional theory, the optimized effective potential method, with an approximation due to Krieger, Li and Iafrate and a…
We derive the second-order approximation (PT2) to the ensemble correlation energy functional by applying the G\"{o}rling-Levy perturbation theory on the ensemble density-functional theory (EDFT). Its performance is checked by calculating…
The ground-state properties of superfluid nuclear systems with ^1S_0 pairing are studied within a local energy-density functional (LEDF) approach. A new form of the LEDF is proposed with a volume part which fits the Friedman- Pandharipande…
We present a method for computing free-energy differences using thermodynamic integration with a neural network potential that interpolates between two target Hamiltonians. The interpolation is defined at the sample distribution level, and…
We use the multipole technique to derive four equivalent expressions for the bipolar expansion of the inverse distance, valid in all the regions of configuration space. Using the first-order perturbation theory, we calculate the overlap…
An adaptive interpolation scheme is proposed to accurately calculate the wideband responses in electromagnetic simulations. In the proposed scheme, the sampling points are first carefully divided into several groups based on their responses…
We propose a new theoretical method for the calculation of the interaction energy between macromolecular systems at large distances. The method provides a linear scaling of the computing time with the system size and is considered as an…
Photon-induced electronic excitations are ubiquitously observed in organic chromophore. In this context, we present a simple, alternative time-independent DFT procedure, for computation of single-particle excitation energies, in particular,…
We consider the recently developed weighted ensemble milestoning (WEM) scheme [J. Chem. Phys. 152, 234114 (2020)], and test its capability of simulating ligand-receptor dissociation dynamics. We performed WEM simulations on the following…
We discuss energy densities in the strong-interaction limit of density functional theory, deriving an exact expression within the definition (gauge) of the electrostatic potential of the exchange-correlation hole. Exact results for small…