Related papers: Shape and Energy Consistent Pseudopotentials for C…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…
Studies of the electronic spectral function in cuprates by Angle-Resolved Photo-Emission Spectroscopy reveal unusual features in the pseudogap phase that persist in the superconducting phase. We address here these observations based on the…
Directional coupling of Thornber-Feynman polarization with the high-Tc ARPES distribution specifies the optimum flatband pseudogap \Delta and mobile localized quasiparticle. This coupling peaks by tuning the statistics and interaction…
Physically valid and numerically efficient approximations for the exchange and correlation energy are critical for reduced density-matrix functional theory to become a widely used method in electronic structure calculations. Here we examine…
Explicit-electron force fields introduce electrons or electron pairs as semi-classical particles in force fields or empirical potentials, which are suitable for molecular dynamics simulations. Even though semi-classical electrons are a…
Semi-analytic expressions for the electron cyclotron emission (ECE) shape function are developed for arbitrary high harmonics. The integrand of the ${m}^{\mathrm{th}}$ harmonic ECE shape function is fitted with the readily-integrable test…
We investigate the convergence of quasi-particle energies for periodic systems to the thermodynamic limit using increasingly large simulation cells corresponding to increasingly dense integration meshes in reciprocal space. The…
Koopmans-compliant functionals emerge naturally from extending the constraint of piecewise linearity of the total energy as a function of the number of electrons to each fractional orbital occupation. When applied to approximate…
Composites are ideally suited to achieve desirable multifunctional effective properties since the best properties of different materials can be judiciously combined with designed microstructures. Here we establish cross-property relations…
This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…
The relationship between the pseudogap and superconductivity remains a central puzzle in the physics of cuprates. Hydrostatic pressure provides a clean tuning parameter free from chemical disorder, yet probing the microscopic energy scales…
Complex absorbing potentials (CAPs) are artificial potentials added to electronic Hamiltonians to make the wave function of metastable electronic states square-integrable. This makes electronic-structure theory of resonances comparable to…
he properties of excitons formed in spherical quantum dots are studied using the $\mathbf{k}\cdot\mathbf{p}$ method within the Hartree approximation. The spherical quantum dots considered have a central core and several concentric layers of…
We present a density matrix approach for computing global solutions of Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. Equality of the upper- and…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
Recent experiments indicate that the excitation spectrum of the cuprates is characterised, in the superconducting state, by two energy scales: the ``coherence energy'' \Delta_c and the ``pseudogap'' \Delta_p. Here we consider a simple…
An alternative multipole expansion of the correlation term is derived. Modified spherical Bessel type functions which simplify as a summation of multiple orders of basic trigonometric functions are generated from this new method. We use…
We recently proposed a novel approach to converging electronic energies equivalent to high-level coupled-cluster (CC) computations by combining the deterministic CC($P$;$Q$) formalism with the stochastic configuration interaction (CI) and…
The properties of a semiconductor get drastically modified when the crystal point group symmetry is broken under an arbitrary strain. We investigate the family of semiconductors consisting of GaAs, GaSb, InAs and InSb, considering their…
We present a method to make highly accurate pseudopotentials for use with orbital-free density functional theory (OF-DFT) with given exchange-correlation and kinetic energy functionals, which avoids the compounding of errors of Kohn-Sham…