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The uniform electron gas placed between two reservoirs is used as a model system for molecular junctions under an external bias. The energetics of the electron gas are calculated by generalizing the Thomas-Fermi-Dirac (TFD) model to…

The journey of theoretical study on semiconductors is reviewed in a non-conventional way. We have started with the basic introduction of Hartree-Fock method and introduce the fundamentals of Density Functional Theory (DFT). From the oldest…

Dynamical mean-field theory (DMFT) is a non-perturbative technique for the investigation of correlated electron systems. Its combination with the local density approximation (LDA) has recently led to a material-specific computational scheme…

Electronic density of states (DOS) at Fermi level has been investigated in ultrathin Ag films grown on Si(111)-(7x7) down to the two dimensional limit of a single atomic layer. Measurement of DOS at Fermi level by scanning tunneling…

Studies of Fermi-Large Area Telescope (LAT) data coincident with dwarf spheroidal satellite galaxies (dSphs) of the Milky Way (MW) have put the most stringent constraints on models of annihilating dark matter (DM) with candidate masses in…

Affine Frequency Division Multiplexing (AFDM), which is based on discrete affine Fourier transform (DAFT), has recently been proposed for reliable communication in high-mobility scenarios. Two low complexity detectors for AFDM are…

We investigate the density of states (DOS) near the Fermi energy of one-dimensional spin-polarized electron systems in the quantum regime where the localization length is comparable to or larger than the inter-particle distance. The Wigner…

The one-particle reduced density-matrix (1-RDM) functional theory is a promising alternative to density-functional theory (DFT) that uses the 1-RDM rather than the electronic density as a basic variable. However, long-standing challenges…

Since the development of generalized gradient approximations in the 1990s, approximations based on density functional theory have dominated electronic structure theory calculations. Modern approximations can yield energy differences that…

Efron et al. (2001) proposed empirical Bayes formulation of the frequentist Benjamini and Hochbergs False Discovery Rate method (Benjamini and Hochberg,1995). This article attempts to unify the `two cultures' using concepts of comparison…

It is important that any dynamics method approaches the correct population distribution at long times. In this paper, we derive a one-body reduced density matrix dynamics for electrons in energetic contact with a bath. We obtain a…

Heavy polar diatomic molecules are currently among the most promising probes of fundamental physics. Constraining the electric dipole moment of the electron (eEDM), in order to explore physics beyond the Standard Model, requires a synergy…

We introduce new and robust decompositions of mean-field Hartree-Fock (HF) and Kohn-Sham density functional theory (KS-DFT) relying on the use of localized molecular orbitals and physically sound charge population protocols. The new…

We study a recently proposed quantum dimer model for the pseudogap metal state of the cuprates. The model contains bosonic dimers, representing a spin-singlet valence bond between a pair of electrons, and fermionic dimers, representing a…

Composite Fermi liquids (CFLs) are compressible states that can occur for 2D interacting fermions confined in the lowest Landau level at certain Landau level fillings. They have been understood as Fermi seas formed by composite fermions…

In this article, we revisit the question of the validity of Hartree-Fock and random-phase approximations. We show that there is a connection between the two and while the RPA as it is known in much of the physics literature is of limited…

Motivated by the form of recent theoretical results, a quantitative test for an important dynamical particle hole asymmetry of the electron spectral function at low energies and long wavelengths is proposed. The test requires the…

Discovery of material properties at extremes, which are essential for high energy density physics development, requires the most advanced experimental facilities, theories, and computations. Nowadays it is possible to model properties of…

Improving the generalization ability of Deep Neural Networks (DNNs) is critical for their practical uses, which has been a longstanding challenge. Some theoretical studies have uncovered that DNNs have preferences for some frequency…

In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…