It started merely as tabular representation of chemical elements, later got strengthened with quantum mechanical description of atomic structure and recent studies have revealed that periodic table can be formulated using SO(4,2)* SU(2) group. IUPAC, the governing body in Chemistry, doesn't ...
Consider the following representation based on long form of periodic table. Here P, Q< R and S are up, right down the left elements with respect to the c
In this work, we assess the effectiveness of language representations in tackling general materials discovery tasks. Advances in natural language processing have made it possible to extract valuable information from the extensive corpus of materials science literature. Further, these advances have made it...
Representation learning for the electronic structure problem is a major challenge of machine learning in computational condensed matter and materials physics. Within quantum mechanical first principles approaches, density functional theory (DFT) is the preeminent tool for understanding electronic structure, and...
Biological patterns: From a computer science point of view, the protein structure can be viewed as a set of elements. Each element can be an atom, an amino acid residue or a secondary structure fragment. Hence, several graph representations have been developed to preprocess protein structure, ra...
Not all the elements in the operating environment within which a wireless host resides may be important unless network performance can be improved by addressing them. The state, event, action and reward spaces incorporate the important decision-making factors of a scheme. The state characterizes the...
(i.e., Hamiltonian matrix elements) betweenpxorbitals are related by a unitary transformation (see (b)). This equivariant property of Hamiltonian must be preserved in all electronic structure calculations. When the SOC is taken into account, the spin and orbital degrees of freedom are coupled ...
of energy decomposed operator matrix elements (ENDOME), combined with radially decomposed projected density of states (RAE-PDOS), to predict quasiparticle (QP) band structures60, and the use of spectral operator representations to predict material transparency61. However, the choice of descriptors in...
In addressing the complexity posed by multi-phase materials, the TACS approach has been tailored to provide users with flexible options that best suit their analytical needs. Recognizing the significance of phase proportions in the representative volume elements, the method allows for two distinct strat...
The datasets as designed could provide training data for AI methods both the fine features of quantum mechanic nature and those features associated with different elements, crystal structures, and defect concentrations. We used Density Functional Theory (DFT) for computing the properties, the details ...