Accuracy of Electronic Wave Functions in Quantum Monte Carlo: the Effect of High-Order Correlations

Compact and accurate wave functions can be constructed by quantum Monte Carlo methods. Typically, these wave functions consist of a sum of a small number of Slater determinants multiplied by a Jastrow factor. In this paper we study the importance of including high-order, nucleus-three-electron correlations in the Jastrow factor. An efficient algorithm based on the theory of invariants is used to compute the high-body correlations. We observe significant improvements in the variational Monte Carlo energy and in the fluctuations of the local energies but not in the fixed-node diffusion Monte Carlo energies. Improvements for the ground states of physical, fermionic atoms are found to be smaller than those for the ground states of fictitious, bosonic atoms, indicating that errors in the nodal surfaces of the fermionic wave functions are a limiting factor.Comment: 9 pages, no figures, Late

Energy Density Functionals From the Strong-Coupling Limit Applied to the Anions of the He Isoelectronic Series

Anions and radicals are important for many applications including environmental chemistry, semiconductors, and charge transfer, but are poorly described by the available approximate energy density functionals. Here we test an approximate exchange-correlation functional based on the exact strong-coupling limit of the Hohenberg-Kohn functional on the prototypical case of the He isoelectronic series with varying nuclear charge $Z<2$, which includes weakly bound negative ions and a quantum phase transition at a critical value of $Z$, representing a big challenge for density functional theory. We use accurate wavefunction calculations to validate our results, comparing energies and Kohn-Sham potentials, thus also providing useful reference data close to and at the quantum phase transition. We show that our functional is able to bind H$^-$ and to capture in general the physics of loosely bound anions, with a tendency to strongly overbind that can be proven mathematically. We also include corrections based on the uniform electron gas which improve the results.Comment: Accepted for the JCP Special Topic Issue "Advances in DFT Methodology

Spinor fields without Lorentz frames in curved spacetime using complexified quaternions

Using complexified quaternions, a formalism without Lorentz frames, and therefore also without vierbeins, for dealing with tensor and spinor fields in curved spacetime is presented. A local U(1) gauge symmetry, which, it is speculated, might be related to electromagnetism, emerges naturally.Comment: 14 pages; v2: minor corrections; v3: note added concerning unified treatment of local Lorentz transformations and local U(1) gauge transformations; v4: published in J. Math. Phys. 50 083507 (2009

On the duality between the hyperbolic Sutherland and the rational Ruijsenaars-Schneider models

We consider two families of commuting Hamiltonians on the cotangent bundle of the group GL(n,C), and show that upon an appropriate single symplectic reduction they descend to the spectral invariants of the hyperbolic Sutherland and of the rational Ruijsenaars-Schneider Lax matrices, respectively. The duality symplectomorphism between these two integrable models, that was constructed by Ruijsenaars using direct methods, can be then interpreted geometrically simply as a gauge transformation connecting two cross sections of the orbits of the reduction group.Comment: 16 pages, v2: comments and references added at the end of the tex

Compatibility of radial, Lorenz and harmonic gauges

We observe that the radial gauge can be consistently imposed \emph{together} with the Lorenz gauge in Maxwell theory, and with the harmonic traceless gauge in linearized general relativity. This simple observation has relevance for some recent developments in quantum gravity where the radial gauge is implicitly utilized.Comment: 9 pages, minor changes in the bibliograph

Jastrow correlation factor for atoms, molecules, and solids

A form of Jastrow factor is introduced for use in quantum Monte Carlo simulations of finite and periodic systems. Test data are presented for atoms, molecules, and solids, including both all-electron and pseudopotential atoms. We demonstrate that our Jastrow factor is able to retrieve a large fraction of the correlation energy

Chirality in Quantum Computation with Spin Cluster Qubits

We study corrections to the Heisenberg interaction between several lateral, single-electron quantum dots. We show, using exact diagonalization, that three-body chiral terms couple triangular configurations to external sources of flux rather strongly. The chiral corrections impact single qubit encodings utilizing loops of three or more Heisenberg coupled quantum dots.Comment: 5 pages, 2 figure

Almost-stationary motions and gauge conditions in General Relativity

An almost-stationary gauge condition is proposed with a view to Numerical Relativity applications. The time lines are defined as the integral curves of the timelike solutions of the harmonic almost-Killing equation. This vector equation is derived by a variational principle, by minimizing the deviations from isometry. The corresponding almost-stationary gauge condition allows one to put the field equations in hyperbolic form, both in the free-evolution ADM and in the Z4 formalisms.Comment: Talk presented at the Spanish Relativity Meeting, September 6-10 2005 Revised versio

Modelling gravity on a hyper-cubic lattice

We present an elegant and simple dynamical model of symmetric, non-degenerate (n x n) matrices of fixed signature defined on a n-dimensional hyper-cubic lattice with nearest-neighbor interactions. We show how this model is related to General Relativity, and discuss multiple ways in which it can be useful for studying gravity, both classical and quantum. In particular, we show that the dynamics of the model when all matrices are close to the identity corresponds exactly to a finite-difference discretization of weak-field gravity in harmonic gauge. We also show that the action which defines the full dynamics of the model corresponds to the Einstein-Hilbert action to leading order in the lattice spacing, and use this observation to define a lattice analogue of the Ricci scalar and Einstein tensor. Finally, we perform a mean-field analysis of the statistical mechanics of this model.Comment: 5 page