Related papers: Modelling charge self-trapping in wide-gap dielect…
Localized orbital-based quantum embedding, as originally formulated in the context of density matrix embedding theory (DMET), is revisited from the perspective of lattice density functional theory (DFT). An in-principle exact (in the sense…
Measurements of the low-frequency (f<= 100 kHz) permittivity at T<= 160 K and dc resistivity (T<= 430 K) are reported for La(1-x)Ca(x)MnO(3) (0<= x<= 0.15). Static dielectric constants are determined from the low-T limiting behavior of the…
Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics, requiring precise computations of total energies. In this work, we employ the density functional…
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…
Charge trapping is a long-standing problem in electrowetting-on-dielectric (EWOD), causing reliability reduction and restricting its practical applications. Although this phenomenon has been investigated macroscopically, the microscopic…
We use a combination of density functional theory (DFT) and dynamical mean-field theory (DMFT) to investigate the potential emergence of a charge-disproportionated insulating phase in SrCrO$_{3}$, whereby the Cr cations disproportionate…
We study model one-dimensional chemical systems (representative of their three-dimensional counterparts) using the strictly-correlated electrons (SCE) functional, which, by construction, becomes asymptotically exact in the limit of infinite…
DFT is used throughout nanoscience, especially when modeling spin-dependent properties that are important in spintronics. But standard quantum chemical methods (both CCSD(T) and self-consistent semilocal density functional calculations)…
The effect of the dipole-dipole interaction on the far-off-resonance optical dipole trapping scheme is calculated by a mean-field approach. The trapping laser field polarizes the atoms and the accompanying dipole-dipole energy shift deepens…
We have identified excitonic confinement in one-dimensional molecular chains (i.e. polyacetylene and H$_2$) as the main driving force for the saturation of the chain polarizability as a function of the number of molecular units. This…
Motivated by the considerable importance of material properties in modern condensed matter physics research, and using techniques of the $N_{e}$ -electron systems in terms of the electron density $n_{\sigma e}\left( r\right) $ needed to…
Studies of electronic charge transport through semiconductor double quantum dots rely on a conventional "hole" model of transport in the three-electron regime. We show that experimental measurements of charge transport through a Si double…
The localization length of a low energy tightly bound electron-hole pair (excitons) is calculated by exact diagonalization for small interacting disordered systems. The exciton localization length (which corresponds to the thermal…
The high field charge injection and transport properties in reinforced silicone dielectrics were investigated by measuring the time-dependent space charge distribution and the current under dc conditions up to the breakdown field, and were…
A compact analytical model is developed for the mobile charge density of polar multiple channel field effect transistors. Two dimensional electron and hole gases can be potentially induced by spontaneous and piezoelectric polarization in…
The present work proposes an approach to obtain a basis-set correction based on density-functional theory (DFT) for the computation of molecular properties in wave-function theory (WFT). This approach allows one to accelerate the basis-set…
Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static external potential. In practice, the exact density functional for…
Density functional theory (DFT) and beyond-DFT methods are often used in combination with photoelectron spectroscopy to obtain physical insights into the electronic structure of molecules and solids. The Kohn-Sham eigenvalues are not…
We present the theory and implementation of a fully variational wave function -- density functional theory (DFT) hybrid model, which is applicable to many cases of strong correlation. We denote this model the multiconfigurational…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…