Related papers: Flexibility of the quasi-non-uniform exchange-corr…
A decomposition of the exact exchange-correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting point for non- adiabatic approximations. The components are…
A recent description of an exact map for the equilibrium structure and thermodynamics of a quantum system onto a corresponding classical system is summarized. Approximate implementations are constructed by pinning exact limits (ideal gas,…
The Quasi-harmonic (QH) approximation uses harmonic vibrational frequencies omega(H,Q,V), computed at volumes V near the volume where the Born-Oppenheimer (BO) energy is minimum. When this is used in the harmonic free energy, QH…
A recently developed semiclassical approximation to exchange in one dimension is shown to be almost exact, with essentially no computational cost. The variational stability of this approximation is tested, and its far greater accuracy…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
The mathematical theory of a novel variational approximation scheme for general second and fourth order partial differential equations \begin{equation}\label{eq: A} \partial_t u - \nabla\cdot\Big(u\nabla\frac{\delta\phi}{\delta…
In the search for an accurate and computationally efficient approximation to the exact exchange potential of Kohn-Sham density functional theory, we recently compared various semilocal exchange potentials to the exact one [F. Tran et al.,…
We calculate properties like equilibrium lattice parameter, bulk modulus and monovacancy formation energy for nickel (Ni), iron (Fe) and chromium (Cr) using Kohn-Sham density functional theory (DFT). We compare relative performance of local…
We consider a class of interacting particle systems in continuous space of non-gradient type, which are reversible with respect to Poisson point processes with constant density. For these models, a rate of convergence was recently obtained…
A novel approach for GW-based calculations of quasiparticle properties for finite systems is presented, in which the screened interaction is obtained directly from a linear response calculation of the density-density correlation function.…
The Quasi-Elastic (QE) contribution of the nuclear inclusive electron model developed in reference \cite{GNO97} is extended to the study of electroweak Charged Current (CC) induced nuclear reactions at intermediate energies of interest for…
For a class of interacting particle systems in continuous space, we show that finite-volume approximations of the bulk diffusion matrix converge at an algebraic rate. The models we consider are reversible with respect to the Poisson…
Implicit and explicit density functionals for the exchange energy in finite two-dimensional systems are developed following the approach of Becke and Roussel [Phys. Rev. A 39, 3761 (1989)]. Excellent agreement for the exchange-hole…
We use fully self-consistent GW calculations on diamond and silicon carbide to reparametrize the Heyd-Scuseria-Ernzerhof exact exchange density functional for use in band structure calculations of semiconductors and insulators. We show that…
A fundamental feature of the quasi-normal modes (QNMs), which describe light interaction with open (leaky) systems like nanoparticles, lies in the question of the completeness of the QNMs representation and in the divergence of their field…
We assess the performance of recent density functionals for the exchange-correlation energy of a nonmolecular solid, by applying accurate calculations with the GAUSSIAN, BAND, and VASP codes to a test set of 24 solid metals and non-metals.…
Elastic wave manipulation using large arrays of resonators is driving the need for advanced simulation and optimization methods. To address this we introduce and explore a robust framework for wave control: Quasi-normal modes (QNMs).…
FNAL has been developing multiple versions of flexible quench antennas (flex-QA), including some specially optimized for high sensitivity and/or high resolution, to characterize quench events and transients during current ramping in…
We derive a general expression for the electron nonequilibrium (NE) distribution function in the context of steady state quantum transport through a two-terminal nanodevice with interaction. The central idea for the use of NE distributions…
Composite quantum materials are the ideal examples of multifunctional systems which simultaneously host more than one novel quantum phenomenon in physics. Here, we present a combined theoretical and experimental study to demonstrate the…