Related papers: Hybrid gausslet/Gaussian basis sets
The "Newtonian" or non-relativistic decomposition of Einstein's gravitational field is useful in the post-Newtonian approximation. We obtain the full non-quadratic Einstein-Hilbert action in terms of these fields as well as the harmonic…
Improved Kogut-Susskind Hamiltonians for quantum simulations of non-Abelian Yang-Mills gauge theories are developed for honeycomb (2+1D) and hyperhoneycomb (3+1D) spatial tessellations. This is motivated by the desire to identify lattices…
Molecular calculations in quantum Monte Carlo frequently employ a mixed basis consisting of contracted and primitive Gaussian functions. While standard basis sets of varying size and accuracy are available in the literature, we demonstrate…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
For homogeneous initial conditions, Hartree (gaussian) dynamical approximations are known to have problems with thermalization, because of insufficient scattering. We attempt to improve on this by writing an arbitrary density matrix as a…
We present here a review of the fundamental topics of Hartree-Fock theory in Quantum Chemistry. From the molecular Hamiltonian, using and discussing the Born-Oppenheimer approximation, we arrive to the Hartree and Hartree-Fock equations for…
We report a method for the evaluation of the one-loop self-energy, to all orders in the external binding field, using a Gaussian basis set expansion. This choice of basis is motivated by its widespread use in molecular calculations. For a…
A simple and commonly employed approximate technique with which one can examine spatially disordered systems when strong electronic correlations are present is based on the use of real-space unrestricted self-consistent Hartree-Fock wave…
Gauge/gravity dualities provide a very useful approach into solving strongly coupled systems. We apply this to Composite Higgs models and determine the mass hierarchies of the corresponding bound states. As a cross check we apply this to…
The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…
A summary of recent results obtained for higher-order corrections to precision observables in the Standard Model and the Minimal Supersymmetric Standard Model is given. In the Standard Model electroweak two-loop results valid for arbitrary…
The rigorous two-center approach based on the dual-kinetically balanced finite-basis-set expansion is applied to one-electron, heteronuclear diatomic Bi-Au, U-Pb, and Cf-U quasimolecules. The obtained $1\sigma$ ground-state energies are…
We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms…
A mapping technique is used to derive in the context of constituent quark models effective Hamiltonians that involve explicit hadron degrees of freedom. The technique is based on the ideas of mapping between physical and ideal Fock spaces…
Materials utilized by novel energy systems are often studied using weakly correlated mean-field theories. However, if these systems incorporate heavy elements, relativistic effects must be included. Therefore a Kramers unrestricted Coupled…
Methods for calculating lower bounds to the exact energy using the variance of the upper bound energy are discussed and explored. All the matrix elements of the Hamiltonian squared are collected and considered, and those for which no known…
The Roothaan and Pople-Nesbet approaches for real atoms are adapted to quantum dots in the presence of a magnetic field. Single-particle Gaussian basis sets are constructed, for each dot radius, under the condition of maximum overlap with…
We estimate the prediction sensitivity with respect to Hartree-Fock exchange in approximate density functionals for representative Fe(II) and Fe(III) octahedral complexes. Based on the observation that the range of parameters spanned by the…
The Born-Oppenheimer approximation is widely used to investigate the properties of hydrogen-like systems and doubly heavy hadrons. However, the extent to which this approximation captures the features of such systems within potential models…
Using multiwavelets, we have obtained total energies and corresponding atomization energies for the GGA-PBE and hybrid-PBE0 density functionals for a test set of 211 molecules with an unprecedented and guaranteed $\mu$Hartree accuracy.…