Related papers: Greater Transferability and Accuracy of Norm-conse…
The nonmesonic weak decay of $\Lambda$ hypernuclei is studied in a shell model framework. A complete strangeness-changing weak $\Lambda N \to NN$ transition potential, based on one boson exchange, is constructed by including the exchange of…
Through the development of new non-fullerene electron acceptor (NFA) materials, such as Y6 and its molecular derivatives, the power conversion efficiencies of organic photovoltaics (OPVs) have now exceeded 19%. However, despite this rapid…
We present an application of Wertheim's Thermodynamic Perturbation Theory (TPT1) to a simple coarse grained model made of flexibly bonded Lennard-Jones monomers. We use both the Reference Hyper-Netted-Chain (RHNC) and Mean Spherical…
We generate a series of pseudopotentials to examine the relationship between pseudoatomic properties and solid-state results. We find that lattice constants and bulk moduli are quite sensitive to eigenvalue, total-energy difference and tail…
The sensitivity of nucleon-nucleus elastic scattering to the off-shell behavior of realistic nucleon-nucleon interactions is investigated when on-shell equivalent nucleon-nucleon potentials are used. The study is based on applications of…
The explosion in novel NLP word embedding and deep learning techniques has induced significant endeavors into potential applications. One of these directions is in the financial sector. Although there is a lot of work done in…
In our recent works we derived a chiral $O(q^4)$ two-pion exchange nucleon-nucleon potential (TPEP) formulated in a relativistic baryon (RB) framework, expressed in terms of the so called low energy constants (LECs) and functions…
We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE) and the strongly…
It is demonstrated that persistent-photoconductivity (PPC), well-studied in lightly-doped semiconductors, is observable in GeSbTe compounds using infrared excitation at cryogenic temperatures. The low level of energy-flux necessary to…
Tuning the ambipolar behavior in charge carrier transport via defect-engineering is crucial for achieving high mobility transistors for nonlinear logic circuits. Here, we present the electric-field tunable electron and hole transport in a…
Finding accurate exchange-correlation (XC) functionals remains the defining challenge in density functional theory (DFT). Despite 40 years of active development, the desired chemical accuracy is still elusive with existing functionals. We…
(Sub) mm VLBI observations are strongly hindered by limited sensitivity, with the fast tropospheric fluctuations being the dominant culprit. We predict great benefits from applying next-generation frequency phase transfer calibration…
Simulating solids with quantum chemistry methods and Gaussian-type orbitals (GTOs) has been gaining popularity. Nonetheless, there are few systematic studies that assess the basis set incompleteness error (BSIE) in these GTO-based…
Studies of photoluminescence (PL) can provide fundamental insight into the optical properties of semiconductor nanoparticles (NPs) but the same is being limited by NP size distribution and low luminescence yield. Inorganic semiconductor…
A systematic way of improving exchange-correlation energy functionals of density functional theory has been to make them satisfy more and more exact relations. Starting from the initial GGA functionals, this has culminated into the recently…
Ternary intermetallic half-Heusler (HH) compounds (XYZ) with 18 valence electron count viz. ZrCoSb, ZrNiSn, and ZrPdSn, have revealed promising thermoelectric properties. Exemplarily, it has been experimentally observed that a slight change…
We extend the density-functional theory for superconductors (SCDFT) to take account of the dynamical structure of the screened Coulomb interaction. We construct an exchange-correlation kernel in the SCDFT gap equation on the basis of the…
We present a new nonempirical density functional generalized gradient approximation (GGA) that gives significant improvements for lattice constants, crystal structures, and metal surface energies over the most popular Perdew-Burke-Ernzerhof…
Machine-learned potentials (MLPs) have become a popular approach of modelling interatomic interactions in atomistic simulations, but to keep the computational cost under control, a relatively short cutoff must be imposed, which put serious…
We present a predictive and general approach to investigate near-field energy transfer processes between localized defects in semiconductors, which couples first principle electronic structure calculations and a nonrelativistic quantum…