We describe the procedure to start an SCF calculation of the general type from a sum of atomic electron densities, as implemented in GAMESS-UK. Although the procedure is well known for closed-shell calculations and was already suggested when the Direct SCF procedure was proposed, the general procedure is less obvious. For instance, there is no need to converge the corresponding closed-shell Har...

The density of states and the AC conductivity of graphene under uniform strain are calculated using a new Dirac Hamiltonian that takes into account the main three ingredients that change the electronic properties of strained graphene: the real displacement of the Fermi energy, the reciprocal lattice strain and the changes in the overlap of atomic orbitals. Our simple analytical expressions for ...

For a dimer with a non-degenerate orbital built from atomic wave functions of Gaussian shape we evaluate all the electron-phonon couplings derived from the one-body and two-body electronic interactions, considering both the adi-abatic and extreme non-adiabatic limit. Not only the values of the coupling parameters in the two limits, but also the expressions of the corresponding terms in the Hami...

We consider the Hamiltonian first-order coupled-mode system that occurs in nonlinear optics, photonics, and atomic physics. Spectral stability of gap solitons is determined by eigenvalues of the linearized coupled-mode system, which is equivalent to a four-by-four Dirac system with sign-indefinite metric. In the special class of symmetric nonlinear potentials, we construct a block-diagonal repr...

We investigate the bound states of the Yukawa potential V (r) = −λ exp(−αr)/r, using different algorithms: solving the Schrödinger equation numerically and our Monte Carlo Hamiltonian approach. There is a critical α = αC , above which no bound state exists. We study the relation between αC and λ for various angular momentum quantum number l, and find in atomic units, αC(l) = λ[A1 exp(−l/B1) + A...

Photon propagation in a gas of N atoms is studied using an effective Hamiltonian describing photon-mediated atomic dipolar interactions. The density P(Gamma) of photon escape rates is determined from the spectrum of the NxN random matrix Gamma_{ij}=sin(x_{ij})/x_{ij}, where x_{ij} is the dimensionless random distance between any two atoms. Varying disorder and system size, a scaling behavior is...

An algorithm for the variational calculation of atomic D states employing n-electron explicitly correlated gaussians is developed and implemented. The algorithm includes formulas for the first derivatives of the hamiltonian and overlap matrix elements determined with respect to the gaussian nonlinear exponential parameters. The derivatives are used to form the energy gradient which is employed ...

We consider the Hamiltonian coupled-mode system that occur in nonlinear optics, photonics, and atomic physics. Spectral stability of gap solitons is determined by eigenvalues of the linearized coupled-mode system, which is equivalent to a four-by-four Dirac system with sign-indefinite metric. In the special class of symmetric nonlinear potentials, we construct a blockdiagonal representation of ...

It is hard to stabilize the p-wave superfluid state of cold atomic gas in free space due to inelastic collisional losses. We consider the p-wave Feshbach resonance in an optical lattice, and show that it is possible to have a stable p-wave superfluid state where the multiatom collisional loss is suppressed through the quantum Zeno effect. We derive the effective Hamiltonian for this system, and...