Related papers: Transcorrelated Methods Applied to Second Row Elem…
The enhancement of a cryogenic radio frequency 22 pole trap instrument by the addition of ring electrodes is presented in detail. The ring electrodes tightly surround the poles and only a fraction of the applied electric potential…
We present a method to approximate post-Hartree-Fock correlation energies by using approximate natural orbitals obtained by the random phase approximation (RPA). We demonstrate the method by applying it to the helium atom, the hydrogen and…
A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc$-$Fe, constructed from…
Accretion onto compact objects plays a central role in high energy astrophysics. In these environments, both general relativistic and plasma effects may have significant impacts upon the spectral and polarimetric properties of the accretion…
We analyze a new Monte Carlo method which uses transition matrix in the space of energy. This method gives an efficient reweighting technique. The associated artificial dynamics is a constrained random walk in energy, producing the result…
The variational method and the Hamiltonian formalism of QCD are used to derive relativistic, momentum space integral equations for a quark-antiquark system with an arbitrary number of gluons present. As a first step, the resulting infinite…
A previously proposed computational procedure for constructing a set of nonorthogonal strongly localised one-electron molecular orbitals (O. Danyliv, L. Kantorovich - physics/0401107) is applied to a perfect $\alpha$-quartz crystal…
We present electric dipole polarizabilities ($\alpha_d$) of the alkali-metal negative ions, from H$^-$ to Fr$^-$, by employing four-component relativistic many-body methods. Differences in the results are shown by considering Dirac-Coulomb…
We formulate a general, arbitrary-order stochastic response formalism within the Full Configuration Interaction Quantum Monte Carlo framework. This modified stochastic dynamic allows for the exact response properties of correlated…
The feasibility of complete photoionization experiments, in which the full set of photoionization matrix elements are determined, using multiphoton ionization schemes with polarization-shaped pulses has recently been demonstrated [Hockett…
The transition metal-oxygen bond appears prominently throughout chemistry and solid-state physics. Many materials, from biomolecules to ferroelectrics to the components of supernova remnants contain this bond in some form. Many of these…
By explicitly including fractionally ionic contributions to the polarizability of a many-component system we are able to significantly improve on previous atom-wise many-body van der Waals approaches with essentially no extra numerical…
We present the first correlated-electron theory of metamagnetism in strongly anisotropic antiferromagnets. Quantum-Monte-Carlo techniques are used to calculate the field vs. temperature phase diagram of the infinite-dimensional Hubbard…
A modified version of the Moller-Plesset approach for obtaining the correlation energy associated to a Hartree-Fock ground state is proposed. The method is tested in a model of interacting fermions that allows for an exact solution. Using…
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…
An interferometric technique is proposed for determining the spatial forms of the individual degrees of freedom through which a many body system can absorb energy from its environment. The method separates out the coherent excitations…
The transverse polarization of a quark is a degree of freedom that is not taken into account in the most commonly used Monte Carlo generators. For the case "e^+e^- -> hadrons" I show that it is possible to use these generators to simulate…
This chapter discusses contemporary quantum chemical methods and provides general insights into modern electronic structure theory with a focus on heavy-element-containing compounds. We first give a short overview of relativistic…
This paper studies hamiltonization of nonholonomic systems using geometric tools. By making use of symmetries and suitable first integrals of the system, we explicitly define a global 2-form for which the gauge transformed nonholonomic…
Auxiliary Field Quantum Monte Carlo (AFQMC) has emerged as a powerful framework for treating strongly correlated electronic systems, offering a favorable balance between computational cost and accuracy. In this paper, we present a novel…