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The method of electronic structure calculations for strongly correlated disordered materials is developed employing the basic idea of coherent potential approximation (CPA). Evolution of electronic structure and spin magnetic moment value…
$R$ is a unital ring with involution. We investigate the characterizations and representations of weighted core inverse of an element in $R$ by idempotents and units. For example, let $a\in R$ and $e\in R$ be an invertible Hermitian…
Atomic effective one-electron potentials in a compact analytic form in terms of a few Gaussian charge distributions are developed, for Hydrogen through Nobelium, for starting molecular electronic structure calculations by a simple…
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schr\"odinger equation are at the heart of computational materials science. In that respect the coupled cluster hierarchy of methods plays a…
We introduce a new class of machine learning interatomic potentials - fast General Two- and Three-body Potential (GTTP), which is as fast as conventional empirical potentials and require computational time that remains constant with…
Conformal prediction (CP) can convert any model's output into prediction sets guaranteed to include the true label with any user-specified probability. However, same as the model itself, CP is vulnerable to adversarial test examples…
High-entropy alloys, near-equiatomic solid solutions of five or more elements, represent a new strategy for the design of materials with properties superior to those of conventional alloys. However, their phase space remains constrained,…
In this paper, we report a reimplementation of the core algorithms of relativistic coupled cluster theory aimed at modern heterogeneous high-performance computational infrastructures. The code is designed for efficient parallel execution on…
CERN has recently launched the Future Circular Collider (FCC) study to deal with all aspects of an ambitious post-LHC possible programme. The emphasis of the study is on a 100 TeV proton collider to be housed in a 80-100 km new ring in the…
As an extension of the previous work [arXiv: 1512.02411], we have investigated the role of circularly polarized (CP) laser pulses while keeping other conditions the same. It is found that in the presence of large scale pre-formed plasmas,…
We present results of an ab-initio study of the electronic structure of 140 rare earth compounds. Specifically we predict an electronic phase diagram of the entire range of rare earth monopnictides and monochalcogenides, composed of…
We have investigated energies and spectroscopic properties such as lifetimes, $g_J$ factors, and hyperfine structure constants of the neutral atoms P through Mc belonging to Group-15, singly ionized atoms S$^+$ through Lv$^+$ of Group-16…
The class of the Generalized Coherent Potential Approximations (GCPA) to the Density Functional Theory (DFT) is introduced within the Multiple Scattering Theory formalism for dealing with, ordered or disordered, metallic alloys. All GCPA…
A Tera-$Z$ factory, such as FCC-ee or CEPC, will have indirect sensitivity to heavy new physics up to the tens of TeV scale through higher-order loop contributions to precision measurements at the $Z$ pole. These indirect quantum effects…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
Engineering the transport of radiation and its interaction with matter using non-Hermiticity, particularly through spectral degeneracies known as exceptional points(EPs), is an emerging field that has both fundamental and practical…
The asymptotic strong-coupling behavior as well as the exact critical exponents from scalar field theory even in the simplest case of $1+1$ dimensions have not been obtained yet. Hagen Kleinert has linked both critical exponents and strong…
With its high luminosity, its clean experimental conditions, and a range of energies that cover the four heaviest particles known today, FCC-ee offers a wealth of physics possibilities, with high potential for discoveries. The FCC-ee is an…
Generative models coupled with reinforcement learning (RL), such as REINVENT and PepINVENT, have emerged as a powerful framework for de novo molecular design. During the ideation process these generative frameworks utilize various…
Searching for ambient-pressure conventional superconductors with critical temperatures (TC) higher than 40 K is a key challenge in the field of high-temperature superconductivity, mainly due to lack of efficient and effective models to…