Time-dependent coupled-cluster method for atomic nuclei

We study time-dependent coupled-cluster theory in the framework of nuclear physics. Based on Kvaal's bi-variational formulation of this method [S. Kvaal, arXiv:1201.5548], we explicitly demonstrate that observables that commute with the Hamiltonian are conserved under time evolution. We explore the role of the energy and of the similarity-transformed Hamiltonian under real and imaginary time evolution and relate the latter to similarity renormalization group transformations. Proof-of-principle computations of He-4 and O-16 in small model spaces, and computations of the Lipkin model illustrate the capabilities of the method.Comment: 10 pages, 9 pdf figure

Benchmarking the Variational Reduced Density Matrix Theory in the Doubly Occupied Configuration Interaction Space with Integrable Pairing Models

The variational reduced density matrix theory has been recently applied with great success to models within the truncated doubly occupied configuration interaction space, which corresponds to the seniority zero subspace. Conservation of the seniority quantum number restricts the Hamiltonians to be based on the SU(2) algebra. Among them there is a whole family of exactly solvable Richardson-Gaudin pairing Hamiltonians. We benchmark the variational theory against two different exactly solvable models, the Richardson-Gaudin-Kitaev and the reduced BCS Hamiltonians. We obtain exact numerical results for the so-called PQGT N-representability conditions in both cases for systems that go from 10 to 100 particles. However, when random single-particle energies as appropriate for small superconducting grains are considered, the exactness is lost but still a high accuracy is obtained.Fil: Rubio García, A.. Instituto de Estructura de la Materia; España. Consejo Superior de Investigaciones Científicas; EspañaFil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Capuzzi, Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Dukelsky, J.. Consejo Superior de Investigaciones Científicas; España. Instituto de Estructura de la Materia; Españ

Shortcuts through Colocation Facilities

Network overlays, running on top of the existing Internet substrate, are of perennial value to Internet end-users in the context of, e.g., real-time applications. Such overlays can employ traffic relays to yield path latencies lower than the direct paths, a phenomenon known as Triangle Inequality Violation (TIV). Past studies identify the opportunities of reducing latency using TIVs. However, they do not investigate the gains of strategically selecting relays in Colocation Facilities (Colos). In this work, we answer the following questions: (i) how Colo-hosted relays compare with other relays as well as with the direct Internet, in terms of latency (RTT) reductions; (ii) what are the best locations for placing the relays to yield these reductions. To this end, we conduct a large-scale one-month measurement of inter-domain paths between RIPE Atlas (RA) nodes as endpoints, located at eyeball networks. We employ as relays Planetlab nodes, other RA nodes, and machines in Colos. We examine the RTTs of the overlay paths obtained via the selected relays, as well as the direct paths. We find that Colo-based relays perform the best and can achieve latency reductions against direct paths, ranging from a few to 100s of milliseconds, in 76% of the total cases; 75% (58% of total cases) of these reductions require only 10 relays in 6 large Colos.Comment: In Proceedings of the ACM Internet Measurement Conference (IMC '17), London, GB, 201

A practical guide to density matrix embedding theory in quantum chemistry

Density matrix embedding theory (DMET) provides a theoretical framework to treat finite fragments in the presence of a surrounding molecular or bulk environment, even when there is significant correlation or entanglement between the two. In this work, we give a practically oriented and explicit description of the numerical and theoretical formulation of DMET. We also describe in detail how to perform self-consistent DMET optimizations. We explore different embedding strategies with and without a self-consistency condition in hydrogen rings, beryllium rings, and a sample S$_{\text{N}}$2 reaction. The source code for the calculations in this work can be obtained from \url{https://github.com/sebwouters/qc-dmet}.Comment: 41 pages, 10 figure

Spherical coupled-cluster theory for open-shell nuclei

A microscopic description of nuclei is important to understand the nuclear shell-model from fundamental principles. This is difficult to achieve for more than the lightest nuclei without an effective approximation scheme. The purpose of this paper is to define and evaluate an approximation scheme that can be used to study nuclei that are described as two particles attached to a closed (sub-)shell nucleus. The equation-of-motion coupled-cluster formalism has been used to obtain ground and excited state energies. This method is based on the diagonalization of a non-Hermitian matrix obtained from a similarity transformation of the many-body nuclear Hamiltonian. A chiral interaction at the next-to-next-to-next-to leading order using a cutoff at 500 MeV was used. The ground state energies of ${}^6$Li and ${}^6$He were in good agreement with a no-core shell-model calculation using the same interaction. Several excited states were also produced with overall good agreement. Only the $J^\pi=3^+$ excited state in ${}^6$Li showed a sizable deviation. The ground state energies of ${}^{18}$O, ${}^{18}$F and ${}^{18}$Ne were converged, but underbound compared to experiment. Moreover, the calculated spectra were converged and comparable to both experiment and shell-model studies in this region. Some excited states in ${}^{18}$O were high or missing in the spectrum. It was also shown that the wave function for both ground and excited states separates into an intrinsic part and a Gaussian for the center-of-mass coordinate. Spurious center-of-mass excitations are clearly identified.Comment: 23 pages, 17 figures. Accepted for publication in PR

Modified conjugated gradient method for diagonalising large matrices

We present an iterative method to diagonalise large matrices. The basic idea is the same as the conjugated gradient (CG) method, i.e, minimizing the Rayleigh quotient via its gradient and avoiding reintroduce errors to the directions of previous gradients. Each iteration step is to find lowest eigenvector of the matrix in a subspace spanned by the current trial vector and the corresponding gradient of the Rayleigh quotient, as well as some previous trial vectors. The gradient, together with the previous trail vectors, play a similar role of the conjugated gradient of the original CG algorithm. Our numeric tests indicate that this method converges significantly faster than the original CG method. And the computational cost of one iteration step is about the same as the original CG method. It is suitably for first principle calculations.Comment: 6 Pages, 2EPS figures. (To appear in Phys. Rev. E

In-Medium Similarity Renormalization Group with Chiral Two- Plus Three-Nucleon Interactions

We use the recently proposed In-Medium Similarity Renormalization Group (IM-SRG) to carry out a systematic study of closed-shell nuclei up to \nuc{Ni}{56}, based on chiral two- plus three-nucleon interactions. We analyze the capabilities of the IM-SRG by comparing our results for the ground-state energy to Coupled Cluster calculations, as well as to quasi-exact results from the Importance-Truncated No-Core Shell Model. Using chiral two- plus three-nucleon Hamiltonians whose resolution scales are lowered by free-space SRG evolution, we obtain good agreement with experimental binding energies in \nuc{He}{4} and the closed-shell oxygen isotopes, while the calcium and nickel isotopes are somewhat overbound.Comment: 11 pages, 7 figures, submitted to Phys. Rev.

Method For Making 2-Electron Response Reduced Density Matrices Approximately N-representable

In methods like geminal-based approaches or coupled cluster that are solved using the projected Schr\"odinger equation, direct computation of the 2-electron reduced density matrix (2-RDM) is impractical and one falls back to a 2-RDM based on response theory. However, the 2-RDMs from response theory are not $N$-representable. That is, the response 2-RDM does not correspond to an actual physical $N$-electron wave function. We present a new algorithm for making these non-$N$-representable 2-RDMs approximately $N$-representable, i.e. it has the right symmetry and normalization and it fulfills the $P$-, $Q$- and $G$-conditions. Next to an algorithm which can be applied to any 2-RDM, we have also developed a 2-RDM optimization procedure specifically for seniority-zero 2-RDMs. We aim to find the 2-RDM with the right properties that is the closest (in the sense of the Frobenius norm) to the non-N-representable 2-RDM by minimizing the square norm of the difference between the initial 2-RDM and the targeted 2-RDM under the constraint that the trace is normalized and the 2-RDM, $Q$- and $G$-matrices are positive semidefinite, i.e. their eigenvalues are non-negative. Our method is suitable for fixing non-N-respresentable 2-RDMs which are close to being N-representable. Through the N-representability optimization algorithm we add a small correction to the initial 2-RDM such that it fulfills the most important N-representability conditions.Comment: 13 pages, 8 figure

Diagonalization of multicomponent wave equations with a Born-Oppenheimer example

A general method to decouple multicomponent linear wave equations is presented. First, the Weyl calculus is used to transform operator relations into relations between c-number valued matrices. Then it is shown that the symbol representing the wave operator can be diagonalized systematically up to arbitrary order in an appropriate expansion parameter. After transforming the symbols back to operators, the original problem is reduced to solving a set of linear uncoupled scalar wave equations. The procedure is exemplified for a particle with a Born-Oppenheimer-type Hamiltonian valid through second order in h. The resulting effective scalar Hamiltonians are seen to contain an additional velocity-dependent potential. This contribution has not been reported in recent studies investigating the adiabatic motion of a neutral particle moving in an inhomogeneous magnetic field. Finally, the relation of the general method to standard quantum-mechanical perturbation theory is discussed

Peer-to-Peer Secure Multi-Party Numerical Computation Facing Malicious Adversaries

We propose an efficient framework for enabling secure multi-party numerical computations in a Peer-to-Peer network. This problem arises in a range of applications such as collaborative filtering, distributed computation of trust and reputation, monitoring and other tasks, where the computing nodes is expected to preserve the privacy of their inputs while performing a joint computation of a certain function. Although there is a rich literature in the field of distributed systems security concerning secure multi-party computation, in practice it is hard to deploy those methods in very large scale Peer-to-Peer networks. In this work, we try to bridge the gap between theoretical algorithms in the security domain, and a practical Peer-to-Peer deployment. We consider two security models. The first is the semi-honest model where peers correctly follow the protocol, but try to reveal private information. We provide three possible schemes for secure multi-party numerical computation for this model and identify a single light-weight scheme which outperforms the others. Using extensive simulation results over real Internet topologies, we demonstrate that our scheme is scalable to very large networks, with up to millions of nodes. The second model we consider is the malicious peers model, where peers can behave arbitrarily, deliberately trying to affect the results of the computation as well as compromising the privacy of other peers. For this model we provide a fourth scheme to defend the execution of the computation against the malicious peers. The proposed scheme has a higher complexity relative to the semi-honest model. Overall, we provide the Peer-to-Peer network designer a set of tools to choose from, based on the desired level of security.Comment: Submitted to Peer-to-Peer Networking and Applications Journal (PPNA) 200