Related papers: A Theory of Electrodynamic Responses for Bounded M…
We study the response of a model micro-electrochemical cell to a large ac voltage of frequency comparable to the inverse cell relaxation time. To bring out the basic physics, we consider the simplest possible model of a symmetric binary…
Delivering the full benefits of first principles calculations to battery materials demands the development of accurate and computationally-efficient electronic structure methods that incorporate the effects of the electrolyte environment…
Dispersion relations for the spectra of surface electron states on a dynamically deformed adsorbed surface of a monocrystal with the Zinc blende structure are received. It is established that the dependences of the band gap width and of the…
This article is the second of a three-part series that derives a self-consistent theoretical framework of the electromechanics of arbitrarily curved lipid membranes. Existing continuum theories commonly treat lipid membranes as strictly…
A generalized version of the Spherical Infall Model (SIM) is used to study the effect of angular momentum on the final density profile of a spherical structure. The numerical method presented is able to handle a variety of initial density…
Closed nonrelativistic (nonretarded) theory of conservative and dissipative electromagnetic forces and heat exchange between moving particles (nanoprobes) and a surface (flat and cylindrical) is reviewed. The formalism is based on methods…
The non-linear response of infinite periodic solids to homogenous electric fields and collective atomic displacements is discussed in the framework of density functional perturbation theory. The approach is based on the 2n + 1 theorem…
Accurate and efficient simulation of excited state properties is an important and much aspired cornerstone in the study of adsorbate dynamics on metal surfaces. To this end, the recently proposed linear expansion \Delta Self-Consistent…
We present \textsc{dm-PhiSNet}, a physically constrained \textsc{PhiSNet}-based equivariant model that predicts one-electron reduced density matrices (1-RDMs) directly from molecular geometries in an atomic-orbital (AO) basis for…
This chapter provides a basic introduction to excited-state extensions of density functional theory (DFT), including time-dependent (TD-)DFT in both its linear-response and its explicitly time-dependent formulations. As applied to the…
A global hybrid extension of variational two-electron reduced-density matrix (v2RDM)-driven multiconfiguration pair-density functional theory (MCPDFT) is developed. Using a linear decomposition of the electron-electron repulsion term, a…
It was recently shown [Y. Suzuki, L. Lacombe, K. Watanabe, and N. T. Maitra, Phys. Rev. Lett. 119, 263401 (2017)] that peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory are…
The density linear response function for an inhomogeneous system of electrons in equilibrium with an array of fixed ions is considered. Two routes to its evaluation for extreme conditions (e.g., warm dense matter) are considered. The first…
The embedded atom method (EAM) potentials are probably the most widely used interatomic potentials for metals and alloys. However, the EAM potentials impose three constraints on elastic constants that are inconsistent with experiments. At a…
Artificial magnetic conductors (AMCs) mimic the idealized boundary condition of a perfect magnetic conductor (PMC), which reflects electromagnetic waves with a preserved electric field and inverted magnetic field. Despite their usefulness,…
We argue that the success of DFT can be understood in terms of a semiclassical expansion around a very specific limit. This limit was identified long ago by Lieb and Simon for the total electronic energy of a system. This is a universal…
Compressible magnetohydrodynamic (MHD) turbulence is ubiquitous in astrophysical phenomena ranging from the intergalactic to the stellar scales. In studying them, numerical simulations are nearly inescapable, due to the large degree of…
This study applies response theory to investigate electron charge dynamics, with a particular focus on charge separation. We analytically assess the strengths and limitations of linear and quadratic response theories in describing charge…
Magnetoresistance oscillations in semiconductor quantum wells, with the semi-parabolic plus semi-inverse squared potential, under the influence of intense electromagnetic waves (IEMW), is studied theoretically. Analytical expression for the…
The dissipative properties of spatially nonlocal conductors are investigated in the context of quantum friction acting on an atom moving above a macroscopic body. The focus is on an extended version of the hydrodynamic model for the bulk…