Related papers: A new framework for frequency-dependent polarizabl…
In this work, a generalized force-field methodology for the relaxation of large moir\'e heterostructures is proposed. The force-field parameters are optimized to accurately reproduce the structural degrees of freedom of some computationally…
We consider an electron-phonon system in two and three dimensions on square, hexagonal and cubic lattices. The model is a modification of the standard Holstein model where the optical branch is appropriately curved in order to have a…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, "replica" ensemble of walkers, whose population evolves in…
Affine frequency division multiplexing (AFDM) has recently emerged as a promising waveform for doubly-selective channles [1],[2], owing to its ability to fully exploit time-frequency diversity through appropriate tuning of the chirp-rate…
An atom placed inside a cavity of finite dimension offers many interesting features, and thus has been a topic of great current activity. This work proposes a density functional approach to pursue both ground and excited states of a…
Modern density functional theory (DFT) calculations employ the Kohn-Sham (KS) system of non-interacting electrons as a reference, with all complications buried in the exchange-correlation energy (Exc). The adiabatic connection formula gives…
Linear-response time-dependent density functional theory (LR-TDDFT) simulations of disordered extended systems require averaging over different snapshots of ion configurations to minimize finite size effects due to the snapshot--dependence…
In this third of a series on quantum radiation, we explore the feasibility of using the memories kept in a quantum field to decipher certain information about the early universe. As a model study, we let a massless quantum field be…
We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…
In the context of inhomogeneous one-dimensional finite systems, recent numerical advances [Phys. Rev. B 103, 125155 (2021)] allow us to compute the exact coupling-constant dependent exchange-correlation kernel…
A single-term density functional model for nondynamic and strong correlation is presented, based on single-determinant Kohn-Sham density functional theory. It is derived from modeling the adiabatic connection and contains only two nonlinear…
We show that the energetics and lifetimes of resonances of finite systems under an external electric field can be captured by Kohn--Sham density functional theory (DFT) within the formalism of uniform complex scaling. Properties of…
Transition metal dichalcogenide, especially MoS2 has attracted lot of attention recently owing to its tunable visible range band gap and anisotropic electronic and transport properties. Here, we report a comprehensive inelastic light…
We present calculations of the correlation energies of crystalline solids and isolated systems within the adiabatic-connection fluctuation-dissipation formulation of density-functional theory. We perform a quantitative comparison of a set…
Molecular dipole moments of analytic density-functional theory are investigated. The effect of element-dependent exchange potentials on these moments are examined by comparison with conventional quantum-chemical methods and experiment for…
A relativistic density-functional theory based on a Fock-space effective quantum-electrodynamics (QED) Hamiltonian using the Coulomb or Coulomb-Breit two-particle interaction is developed. This effective QED theory properly includes the…
The AdS/CFT correspondence connects bulk fields $\phi$ to boundary operators $\mathcal{O}$ characterized by source frequency $\omega$ and angular momentum $l$. Here we explore their connection to massless particles with an impact parameter…
Well defined quantum field theory (QFT) for the electroweak force including quantum electrodynamics (QED) and the weak force is obtained by considering natural unitary representations of a group $K\subset U(2,2)$, where $K$ is locally…
The ground-state permanent dipole moments (PDMs) and molecular dipole polarizabilities (DPs) of open-shell alkaline-earth monofluorides, and atomic DPs of alkaline-earth- and fluorine atoms are reported at the Kramers-restricted…