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The physical pictures of the electron pairing structure and pairing mechanisms in superconductors are reviewed. An initial idea for a new physical picture of the origin and nature of the pairing is proposed. The idea is based on the…
Attention is drawn to recent observation of a fluid phase of hydrogen nucleii in transition metal hydrides. It is suggested that phonon exchange processes might be responsible for the phase transition since bound pair states, analogous to…
The microscopic theory of chemical reactions is based on transition state theory, where atoms or ions transfer classically over an energy barrier, as electrons maintain their ground state. Electron transfer is fundamentally different and…
The production of electron-positron pairs from light is a famous prediction of quantum electrodynamics. Yet it is often emphasised that the number of produced pairs has no physical meaning until the driving electromagnetic fields are…
An exchange-correlation energy functional $ E_{\mathrm xc} $ and the resultant exchange-correlation potential $ v_{\mathrm xc}({\bf r}) $ in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair…
Ultrafast laser measurements probe the non-equilibrium dynamics of excited electrons in metals with increasing temporal resolution. Electronic structure calculations can provide a detailed microscopic understanding of hot electron dynamics,…
The electron-phonon interaction contribution to the electronic energies is included in density functional total energy calculations with ab initio pseudopotentials via the Allen formalism [Phys. Rev. B 18, 5217 (1978)] to obtain temperature…
Using first-principles method and Boltzmann theory, we provide an accurate prediction of the electronic band structure and thermoelectric transport properties of alpha-MgAgSb. Our calculations demonstrate that only when an appropriate…
The Aharanov-Bohm (AB) effect, which predicts that a magnetic field strongly influences the wave function of an electrically charged particle, is investigated in a three site system in terms of the quantum control by an additional dephasing…
We introduce an interpretable deep learning framework that predicts the cohesive energy of transition-metal alloys (TMAs) by embedding cohesion theory within graph neural networks (GNNs). Beyond accurate prediction of cohesive energy, a key…
Hydrogen bonding plays a role in the microphase separation behavior of many block copolymers, such as those used in lithography, where the stronger interactions due to H-bonding can lead to a smaller period for the self-assembled…
In this work, we have done a completely microscopic calculation using a many-body variational method based on the cluster expansion of energy to compute the asymmetry energy of nuclear matter. In our calculations, we have employed the…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
Combinatorial gauge symmetry is a principle that allows us to construct lattice gauge theories with two key and distinguishing properties: a) only one- and two-body interactions are needed; and b) the symmetry is exact rather than emergent…
We present first-principles calculations of the rate of energy exchanges between electrons and ions in nonequilibrium warm dense plasmas, liquid metals and hot solids, a fundamental property for which various models offer diverging…
We analyze the properties of the exact solution obtained by us recently for the extended Hetiler-London model for chemical bonding which has an analytic form. The emphasis is put on defining two-particle entanglement correlation as the…
Atomic-sized junctions of iron, created by controlled rupture, present unusually high values of conductance compared to other metals. This result is counter-intuitive since, at the nanoscale, body-centered cubic metals are expected to…
A relativistic version of the coupled-cluster single-double (CCSD) method is developed for atoms with a single valence electron. In earlier work, a linearized version of the CCSD method (with extensions to include a dominant class of triple…
Electron-positron pair creation due to combined nuclear Coulomb and strong laser fields is investigated for the tunneling regime. The energy spectra and angular distributions of the pair are found analytically for the first time. The energy…
It is generally observed that electrical transport properties of simple liquid metal based alloys can be explained well in terms of Faber-Ziman theory, 2kF scattering model and finite mean free path approach. However, these approaches give…