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Density functional theory (DFT) based modeling of electronic excited states is of importance for investigation of the photophysical/photochemical properties and spectroscopic characterization of large systems. The widely used linear…
The ab-initio computational treatment of electrochemical systems requires an appropriate treatment of the solid/liquid interfaces. A fully quantum mechanical treatment of the interface is computationally demanding due to the large number of…
We develop Electrochemical Mean-Field Kinetic Equations (EMFKE) to simulate electrochemical cells. We start from a microscopic lattice-gas model with charged particles, and build mean-field kinetic equations following the lines of earlier…
The conductance of one-dimensional interacting electron systems is calculated in a manner similar to Landauer's argument for non-interacting systems. Unlike in previous studies in which the Kubo formula was used, the conductance is directly…
The electronic structure and lattice vibrational frequencies of the newly discovered superconductors, LiFeAs and NaFeAs, are calculated within density functional theory. We show that in the vicinity of the Fermi energy, the density of…
To describe excited states, the electron density alone being insufficient, we use the noninteracting reference density matrix $\gamma_{s}({\bf x},{\bf x}')$ based on the recently established foundation for the $\Delta SCF$ theory, in which…
This work inspects the thermally activated transfer of solute particles across the interface between two interstitial solid solution phases that equilibrate internally by fast diffusion on conserved arrays of sites. When each phase is…
We consider the dynamical electronic response function in theoretical frameworks that include nonlocal exchange interactions, such as the Bethe-Salpeter equation with the frequency independent approximation of the screened interaction,…
With decreasing density $n_s$ the thermopower $S$ of a low-disorder 2D electron system in silicon is found to exhibit a sharp increase by more than an order of magnitude, tending to a divergence at a finite, disorder-independent density…
Standard models of reaction kinetics in condensed materials rely on the Boltzmann-Gibbs distribution for the population of reactants at the top of the free energy barrier separating them from the products. While energy dissipation and…
We present the theoretical derivation and numerical implementation of the linear response equations for relativistic quantum electrodynamical density functional theory (QEDFT). In contrast to previous works based on the Pauli-Fierz…
Motivated by experimental suggestions of anionic redox processes helping to design higher energy lithium ion-battery cathode materials, we investigate this effect using first-principles electronic structure calculations for Li-rich layered…
Electron transfer (ET) at electrochemical interfaces is central to energy conversion and storage, yet its theoretical and computational modeling remain active research areas. This review elucidates key concepts and theories of ET kinetics,…
A quantitative and predictive theory of quantum light-matter interactions in ultra thin materials involves several fundamental challenges. Any realistic model must simultaneously account for the ultra-confined plasmonic modes and their…
We employ first-principles density functional theory (DFT) calculations to investigate the structural, electronic, and catalytic properties of biphenylene supported on various metal substrates. The substrates considered are the (111)…
Solid electrolyte interphase (SEI), a thin layer that dynamically forms between active electrode and electrolyte during battery operation, critically governs the performance of rechargeable batteries1-5. An ideal SEI is expected to be…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…
A dilute homogeneous 3D Fermi gas in the ground state is considered for the case of a repulsive pairwise interaction. The low-density (dilution) expansions for the kinetic and interaction energies of the system in question are calculated up…
We study the ring-opening decomposition of ethylene carbonate in the presence of a single lithium atom and on the surface of lithium metal. Combining accurate electronic structure theory, enhanced sampling, and machine learning, we…
Strongly correlated systems have long been a central and highly non-trivial topic in condensed matter physics. At the non-interacting level, strong correlation can be associated with powerful (near) degeneracies between occupied and…