Related papers: Modified Opposite-Spin-Scaled Double-Hybrid Functi…
We present an implementation of the rotationally invariant slave boson technique as an impurity solver for density functional theory plus dynamical mean field theory (DFT+DMFT). Our approach provides explicit relations between quantities in…
In this paper we demonstrate the performance of several density-based methods in predicting the inversion of S$_1$ and T$_1$ states of a few N-heterocyclic fused ring molecules (popularly known as INVEST molecules) with an eye to identify a…
Spin-orbit coupling (SOC) plays an important role in determining the structural and electronic properties of recently proposed two-dimensional planar pentagonal materials. In this work, density functional theory calculations are employed to…
Improving carrier mobilities of two-dimensional (2D) semiconductors is highly sought after. Recently, Ng. et al. [1] reported rippled molybdenum disulfide (MoS$_2$) transistors on bulged silicon nitride (SiN$_x$) substrates that exhibit…
In the envelope-function approximation, interband transitions produced by electric fields are neglected. However, electric fields may lead to a spatially local ($k$-independent) coupling of band (internal, pseudospin) degrees of freedom.…
Modified gravity (MG) theories have emerged as a promising alternative to explain the late-time acceleration of the Universe. However, the detection of MG in observations of the large-scale structure remains challenging due to the screening…
BPS black hole degeneracies can be expressed in terms of an inverse Laplace transform of a partition function based on a mixed electric/magnetic ensemble, which involves a non-trivial integration measure. This measure has been evaluated for…
MoS$_2$, one of transition metal dichalcogenides (TMDs), has caused a lot of attentions for its excellent semiconductor characteristics and potential applications. Here, based on the density functional theory methods, we predict a novel 2D…
Recent experiments in the two dimensional electron systems in silicon MOSFETs have shown that the in-plane magnetic field $H_{sat}$ required to saturate the conductivity to its high-field value and the magnetic field $H_s$ needed to…
The double perovskite Ba$_{2}$NaOsO$_{6}$ (BNOO), an exotic example of a very high oxidation state (heptavalent) osmium $d^1$ compound and also uncommon by being a ferromagnetic Mott insulator without Jahn-Teller (JT) distortion, is modeled…
This work reports an efficient density-fitting implementation of the density-based basis-set correction (DBBSC) method in the MOLPRO software. This method consists in correcting the energy calculated by a wave-function method with a given…
We provide a rigorous derivation of a class of double-hybrid approximations, combining Hartree-Fock exchange and second-order Moller-Plesset correlation with a semilocal exchange-correlation density functional. These double-hybrid…
A novel computation of the fully-differential cross section for neutral Higgs-boson production through gluon fusion in the CP-conserving NMSSM is presented. Based on the calculation of NLO corrections to the total cross section [1], we…
Two-loop contributions to the muon (g-2) from fermion/sfermion loops in the MSSM are presented, and an overview of the full MSSM prediction for (g-2) is given with emphasis on the behaviour in scenarios which are compatible with LHC data,…
Electron spin resonance (ESR) pulsed dipolar spectroscopy (PDS) is used in protein 3D structure determination. However, the accuracy of the signal analysis depends heavily on the background correction process. In this work, we derive the…
We present a new paradigm for the design of exchange-correlation functionals in density-functional theory. Electron pairs are correlated explicitly by means of the recently developed second order Bethe-Goldstone equation (BGE2) approach.…
The ability of several density-functional theory (DFT) exchange-correlation functionals to describe hydrogen bonds in small water clusters (dimer to pentamer) in their global minimum energy structures is evaluated with reference to second…
Double hybrid (DH) density functionals are amongst the most accurate density functional approximations developed so far, largely due to incorporation of correlation effects from unoccupied orbitals via second order perturbation theory…
The consistency between the exchange-correlation functional used in pseudopotential construction and in the actual density functional theory calculation is essential for the accurate prediction of fundamental properties of materials.…
The development of new exchange-correlation functionals within density functional theory means that increasingly accurate information is accessible at moderate computational cost. Recently, a newly developed self-consistent hybrid…