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Two-dimensional boron sheets (borophenes) have been successfully synthesized in experiments and are expected to exhibit intriguing transport properties such as the emergence of superconductivity and Dirac Fermions. However, quantitative…
Despite several first principles studies, the relative stability of BN polymorphs remains controversial. The stable polymorph varies between the cubic (c-BN) and hexagonal (h-BN) depending on the van der Waals (vdW) dispersion approximation…
We present a comprehensive model to analyze, quantitatively, and predict the process of degradation of organic light-emitting diodes (OLEDs) considering all possible degradation mechanisms, i.e., polaron, exciton, exciton-polaron…
Boolean network models of strongly connected modules are capable of capturing the high regulatory complexity of many biological gene regulatory circuits. We study numerically the previously introduced basin entropy, a parameter for the…
We develop a fermi-bose bootstrap embedding (fb-BE) framework for the ground state of interacting elec- trons coupled to phonon mean field. The method combines bootstrap embedding for correlated electrons with a self-consistent…
The non-relativistic bosonic ground state is studied for quantum N-body systems with Coulomb interactions, modeling atoms or ions made of N "bosonic point electrons" bound to an atomic point nucleus of Z "electron" charges, treated in…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
The uniform electron gas (UEG), a hypothetical system with finite homogenous electron density composed by an infinite number of electrons in a box of infinite volume, is the practical pillar of density-functional theory (DFT) and the…
We show that a newly proposed Shannon-like entropic measure of shape complexity applicable to spatially-localized or periodic mathematical functions known as configurational entropy (CE) can be used as a predictor of spontaneous decay rates…
The Born-Oppenheimer (BO) approximation is less accurate in the presence of a strong magnetic field than in the absence of a field. This is due to the complicated and unpredictable response of electronic structure to the field, especially…
An equation proposed by Levy, Perdew and Sahni in 1984 [PRA 30, 2745 (1984)] is an orbital--free formulation of density functional theory. However, this equation describes a bosonic system. Here, we analyze on a very fundamental level, how…
A disordered version of the one dimensional asymmetric exclusion model where the particle hopping rates are quenched random variables is studied. The steady state is solved exactly by use of a matrix product. It is shown how the phenomenon…
We present a full set of wave equations describing a dense Bose fluid, applicable both to non- ideal gases and to liquid 4He. The phonon spectrum in liquid 4He is found and the fraction of condensed particles is calculated at zero…
Using density functional theory combined with a semi-empirical van der Waals dispersion correction, we have investigated the stability of lattice defects including boron vacancy, substitutional and interstitial X (X=H, C, B, N, O) and…
The problem of ferromagnetism -- associated with a ground state with maximal total spin -- is discussed in the framework of a hard-core model, which forbids the occupancy at each site with more than one particle. It is shown that the…
Among exciting recent advances in the field of two-dimensional (2D) materials, the successful fabrications of the C60 fullerene networks has been a particularly inspiring accomplishment. Motivated by the recent achievements, herein we…
Alchemical binding free energy (BFE) calculations offer an efficient and thermodynamically rigorous approach to in silico binding affinity predictions. As a result of decades of methodological improvements and recent advances in computer…
We describe the extension of the density matrix embedding theory (DMET) framework to coupled interacting fermion-boson systems. This provides a frequency-independent, entanglement embedding formalism to treat bulk fermion-boson problems. We…
Nanostructured materials enable high thermal transport tunability, holding promises for thermal management and heat harvesting applications. Predicting the effect that nanostructuring has on thermal conductivity requires models, such as the…
We investigate the equilibrium geometries and the systematics of bonding in various isomers of a 24-atom boron cluster using Born-Oppenheimer molecular dynamics within the framework of density functional theory. The isomers studied are the…