We define a new strategy for population games based on techniques from machine learning and statistical inference that is essentially uninvadable and…

We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using s…

Abstract The Kubo-Greenwood (KG) formula is often used in conjunction with Kohn-Sham (KS) density functional theory (DFT) to compute the optical cond…

This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, ne…

Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3…

Density functional calculations are performed for ground [He]2s$^2$ $^1$S$^e$, and three metastable bound excited states, 1s2s2p$^2$ $^5$P$^e$, 1s2p$…

Bound states of the Hellmann potential, which is a superposition of the attractive Coulomb ($-A/r$) and the Yukawa ($Be^{-Cr}/r$) potential, are calc…

A stochastic cumulant GW method is presented, allowing us to map the evolution of photoemission spectra, quasiparticle energies, lifetimes and emerge…

We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of th…

Partially-self-consistent gap-renormalization GW (grGW) is introduced to calculate quasiparticle (QP) energies within the many-body perturbation theo…

This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in ato…

Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is pr…

Bound states of the generalized spiked harmonic oscillator potential are calculated accurately by using the generalized pseudospectral method. Energy…

A simple methodology is suggested for the efficient calculation of certain central potentials having singularities. The generalized pseudospectral me…

We examine the possibility of probing superconductivity effects in metal nanoclusters via diamond magnetometry. Metal nanoclusters have been proposed…

We introduce the concept of fractured stochastic orbitals (FSOs), short vectors that sample a small number of space points and enable an efficient st…

We have studied the kinetics of cluster formation for dynamical systems of dimensions up to $n=8$ interacting through elastic collisions or coalescen…

Simulations in the warm dense matter regime using finite temperature Kohn-Sham density functional theory (FT-KS-DFT), while frequently used, are extr…

In this paper we outline some mathematical questions that emerge from trying to "turn the scientific method into math". Specifically, we consider the…

Quasiparticle (QP) excitations are extremely important for understanding and predicting charge transfer and transport in molecules, nanostructures an…

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