Related papers: Effective potentials for 6-coordinated Boron: a st…
We discuss the concept and design of effective atom-atom potentials that accurately describe any physical processes involving only states around the threshold. The existence of such potentials gives hope to a quantitative, and systematic,…
Working in the framework of the ab-initio no-core shell model, we derive two-body effective interactions microscopically for specific harmonic-oscillator basis spaces from the realistic Argonne V8' nucleon-nucleon potential. However, our…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
For many-electron systems, the second-order reduced density matrix (2-RDM) provides sufficient information for characterizing their properties of interests in physics and chemistry, ranging from total energy, magnetism, quantum correlation…
The last two decades, in particular, have witnessed a large volume of research revolving around structure-property correlation in Carbon based nanocomposites, synthesized by several methods.In the simplest of terms, the electronic…
A multitude of observed boron-based materials have outstanding superconducting, mechanical, and refractory properties. Yet, the structure, the composition, and the very existence of some reported metal boride (M-B) compounds have been a…
We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…
We perform a high-throughput screening on phonon-mediated superconductivity in ternary metal diboride structure with alkali, alkaline earth, and transition metals. We find 17 ground states and 78 low-energy metastable phases. From fast…
Boron carbide, a lightweight, high temperature material, has various applications as a structural material and as a neutron absorber. The large solubility range of carbon in boron, between $\approx$ 9% and 20%, stems from the…
The structure of the three-body Borromean nucleus 6He is approximated by a two-body di-neutron cluster model. The binding energy of the 2n-\alpha system is determined to obtain a correct description of the 2n-\alpha coordinate, as given by…
Three-body nuclear reactions in two-nucleon plus core systems are described in the framework of exact scattering equations including the core excitation. A nucleon-core optical potential is constructed that can be easily adjusted to the…
Borophene is a two-dimensional material made out of boron atoms only. It exhibits polymorphism and different allotropes can be studied in terms of a rigid electronic structure, where only the occupation of the states change with the respect…
Probing the properties of the discovered Higgs boson may tell us whether or not it is the same particle as the one predicted by the Standard Model. To this aim we parametrize deviations of the Higgs couplings to matter from the Standard…
We study the $^6$He Borromean nucleus in coordinate representation within a three-body model with two-body potentials derived from cluster effective field theory (EFT). These potentials are originally developed in momentum space and Fourier…
Meson-baryon interactions are the fundamental building blocks to study the structures of baryon resonances and meson properties in few-body nuclear systems. We review the recent progress in the investigation of the meson-baryon interaction…
We study the strangeness $S=-2$ baryon-baryon interactions in relativistic chiral effective field theory at leading order. Among the 15 relevant low energy constants, eight of them are determined by fitting to the state of the art lattice…
Methods for estimating the correlation energy of molecules and other electronic systems are discussed based on the assumption that the correlation energy can be partitioned between atomic regions. In one method, the electron density is…
We present an efficient scheme for accurate electronic structure interpolations based on the systematically improvable optimized atomic orbitals. The atomic orbitals are generated by minimizing the spillage value between the atomic basis…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
Electron-electron correlation forms the basis of difficulties encountered in many-body problems. Accurate treatment of the correlation problem is likely to unravel some nice physical properties of matter embedded in this correlation. In an…