The stable roommates problem with globally-ranked pairs

We introduce a restriction of the stable roommates problem in which roommate pairs are ranked globally. In contrast to the unrestricted problem, weakly stable matchings are guaranteed to exist, and additionally, they can be found in polynomial time. However, it is still the case that strongly stable matchings may not exist, and so we consider the complexity of finding weakly stable matchings with various desirable properties. In particular, we present a polynomial-time algorithm to find a rank-maximal (weakly stable) matching. This is the first generalization of an algorithm due to [Irving et al. 06] to a nonbipartite setting. Also, we describe several hardness results in an even more restricted setting for each of the problems of finding weakly stable matchings that are of maximum size, are egalitarian, have minimum regret, and admit the minimum number of weakly blocking pairs

The role of three-nucleon potentials within the shell model: past and present

We survey the impact of nuclear three-body forces on structure properties of nuclei within the shell model. It has long been acknowledged, since the seminal works of Zuker and coworkers, that three-body forces play a fundamental role in making the monopole component of shell-model Hamiltonians, derived from realistic nucleon-nucleon potentials, able to reproduce the observed evolution of the shell structure. In the vast majority of calculations, however, their effects have been taken into account by shell-model practitioners by introducing ad hoc modifications of the monopole matrix elements. During last twenty years, a new theoretical approach, framed within the chiral perturbation theory, has progressed in developing nuclear potentials, where two- and many-body components are naturally and consistently built in. This new class of nuclear forces allows to carry out nuclear structure studies that are improving our ability to understand nuclear phenomena in a microscopic approach. We provide in this work an update on the status of the nuclear shell model based on realistic Hamiltonians that are derived from two- and three-nucleon chiral potentials, focusing on the role of the three-body component to provide the observed shell evolution and closure properties, as well as the location of driplines. To this end, we present the results of shell-model calculations and their comparison with recent experimental measurements, which enlighten the relevance of the inclusion of three-nucleon forces to master our knowledge of the physics of atomic nuclei.Comment: Accepted for publication in Progress in Particle and Nuclear Physic

Accurate variational electronic structure calculations with the density matrix renormalization group

During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly important for ab initio quantum chemistry. The underlying matrix product state (MPS) ansatz is a low-rank decomposition of the full configuration interaction tensor. The virtual dimension of the MPS controls the size of the corner of the many-body Hilbert space that can be reached. Whereas the MPS ansatz will only yield an efficient description for noncritical one-dimensional systems, it can still be used as a variational ansatz for other finite-size systems. Rather large virtual dimensions are then required. The two most important aspects to reduce the corresponding computational cost are a proper choice and ordering of the active space orbitals, and the exploitation of the symmetry group of the Hamiltonian. By taking care of both aspects, DMRG becomes an efficient replacement for exact diagonalization in quantum chemistry. DMRG and Hartree-Fock theory have an analogous structure. The former can be interpreted as a self-consistent mean-field theory in the DMRG lattice sites, and the latter in the particles. It is possible to build upon this analogy to introduce post-DMRG methods. Based on an approximate MPS, these methods provide improved ans\"atze for the ground state, as well as for excitations. Exponentiation of the single-particle (single-site) excitations for a Slater determinant (an MPS with open boundary conditions) leads to the Thouless theorem for Hartree-Fock theory (DMRG), an explicit nonredundant parameterization of the entire manifold of Slater determinants (MPS wavefunctions). This gives rise to the configuration interaction expansion for DMRG. The Hubbard-Stratonovich transformation lies at the basis of auxiliary field quantum Monte Carlo for Slater determinants. An analogous transformation for spin-lattice Hamiltonians allows to formulate a promising variant for MPSs.Comment: PhD thesis (225 pages). PhD thesis, Ghent University (2014), ISBN 978946197194

Accurate variational electronic structure calculations with the density matrix renormalization group

During the past fifteen years, the density matrix renormalization group (DMRG) has become increasingly important for ab initio quantum chemistry. Its underlying wavefunction ansatz, the matrix product state (MPS), is a low­-rank decomposition of the full configuration interaction tensor. The virtual dimension of the MPS, the rank of the decomposition, controls the size of the corner of the many­-body Hilbert space that can be reached with the ansatz. This parameter can be systematically increased until numerical convergence is reached. Whereas the MPS ansatz can only capture exponentially decaying correlation functions in the thermodynamic limit, and will therefore only yield an efficient description for noncritical one-dimensional systems, it can still be used as a variational ansatz for finite­-size systems. Rather large virtual dimensions are then required. The two most important aspects to reduce the corresponding computational cost are a proper choice and ordering of the active space orbitals, and the exploitation of the symmetry group of the Hamiltonian. By taking care of both aspects, DMRG becomes an efficient replacement for exact diagonalization in quantum chemistry. For hydrogen chains, accurate longitudinal static hyperpolarizabilities were obtained in the thermodynamic limit. In addition, the low-lying states of the carbon dimer were accurately resolved. DMRG and Hartree-­Fock theory have an analogous structure. The former can be interpreted as a self­-consistent mean­-field theory in the DMRG lattice sites, and the latter in the particles. It is possible to build upon this analogy to introduce post-­DMRG methods. Based on an approximate MPS, these methods provide improved ansätze for the ground state, as well as for excitations. Exponentiation of the single­-particle excitations for a Slater determinant leads to the Thouless theorem for Hartree-­Fock theory, an explicit nonredundant parameterization of the entire manifold of Slater determinants. For an MPS with open boundary conditions, exponentiation of the single-site excitations leads to the Thouless theorem for DMRG, an explicit nonredundant parameterization of the entire manifold of MPS wavefunctions. This gives rise to the configuration interaction expansion for DMRG. The Hubbard-­Stratonovich transformation lies at the basis of auxiliary field quantum Monte Carlo for Slater determinants. An analogous transformation for spin-­lattice Hamiltonians allows to formulate a promising variant for matrix product states