Related papers: Re-examining the electronic structure of germanium…
Gutzwiller wavefunction is a physically well motivated trial wavefunction for describing correlated electron systems. In this work, a new approximation is introduced to facilitate evaluation of the expectation value of any operator within…
A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…
We perform a lattice QCD calculation of the $\eta_c\to2\gamma$ decay width using a model-independent method that requires no momentum extrapolation of the off-shell form factors. This method also provides a straightforward and simple way to…
The interaction between electrons and lattice vibrations determines key physical properties of materials, including their electrical and heat transport, excited electron dynamics, phase transitions, and superconductivity. We present a new…
We consider stationary matter-wave gap solitons realized in Bose--Einstein condensates loaded in one-dimensional (1D) optical lattices and investigate whether the effective 1D equation proposed in [Phys. Rev. A \textbf{77}, 013617 (2008)]…
We present fully numerical electronic structure calculations on diatomic molecules exposed to an external magnetic field at the unrestricted Hartree-Fock limit, using a modified version of a recently developed finite element program,…
Atomic effective pseudopotentials enable atomistic calculations at the level of accuracy of density functional theory for semiconductor nanostructures with up to fifty thousand atoms. Since they are directly derived from ab-initio…
The phase transition of the electroweak vacuum induced by a strong magnetic field is examined, and a connection is made with the Ginzburg-Landau theory of type-II superconductivity. For solutions of the exact nonlinear field equations of…
The elastic, thermodynamic, and electronic properties of fluorite RuO_2 under high pressure are investigated by plane-wave pseudopotential density functional theory. The optimized lattice parameters, elastic constants, bulk modulus, and…
We introduce a technique for restoring general coordinate invariance into theories where it is explicitly broken. This is the analog for gravity of the Callan-Coleman-Wess-Zumino formalism for gauge theories. We use this to elucidate the…
Reduced fluid models for collisionless plasmas including electron inertia and finite Larmor radius corrections are derived for scales ranging from the ion to the electron gyroradii. Based either on pressure balance or on the…
The kagome lattice has emerged as a promising platform for investigating exotic quantum phases. However, achieving a single-atomic-layer kagome lattice in elemental materials remains a significant challenge. Here, we introduce line-graph…
Gauge-fixed correlation functions are a valuable tool in intermediate steps when determining gauge-invariant physics. However, when obtaining them in different calculations, it is necessary to use exactly the same definition of the gauge to…
We derive an effective equation and action for the propagation of gravitational waves (GW), encoding the effects of interaction and self-interaction in a time, frequency and polarization dependent effective speed. In terms of an…
The electronic and transport properties of aluminum-graphene composite materials were investigated using ab initio plane wave density functional theory. The interfacial structure is reported for several configurations. In some cases, the…
We perform an exact spherical geometry finite-size diagonalization calculation for the fractional quantum Hall ground state in three different experimentally relevant GaAs-Al_{x}Ga_{1-x}As systems: a wide parabolic quantum well, a narrow…
Eleven density functionals are compared with regard to their performance for the lattice constants of solids. We consider standard functionals, such as the local-density approximation and the Perdew-Burke-Ernzerhof (PBE)…
The break-down of the Born-Oppenheimer approximation is an important topic in chemical dynamics on metal surfaces. In this context, the most frequently used "work-horse" is electronic friction theory, commonly relying on friction…
Electronic structure of zinc blende AlN(1-x)$Px alloy has been calculated from first principles. Structural optimisation has been performed within the framework of LDA and the band-gaps calculated with the modified Becke-Jonson (MBJLDA)…
Employing the $G_0W_0$ approximation of Hedin's $GW$ approach one can obtain quasi-particle energies of extended systems and molecules with good accuracy. However, for many materials, semi-local exchange-correlation functionals are…