arXiv subjects

S. De Baerdemacker

Publications and source records attributed to S. De Baerdemacker.

11 recordsLinked to original sources

arXiv2020

Richardson-Gaudin mean-field for strong correlation in quantum chemistry

Ground state eigenvectors of the reduced Bardeen-Cooper-Schrieffer Hamiltonian are employed as a wavefunction ansatz to model strong electron correlation in quantum chemistry. This wavefunction is a product of weakly-interacting pairs of electrons. While other geminal wavefunctions may only be employed in a projected Schrödinger equation, the present approach may be solved variationally with polynomial cost. The resulting wavefunctions are used to compute expectation values of Coulomb Hamiltionans and we present results for atoms and dissociation curves which are in agreement with doubly-occupied configuration interaction (DOCI) data. The present approach will serve as the starting point for a many-body theory of pairs, much as Hartree-Fock is the starting point for weakly-correlated electrons.

physics.chem-ph↗

arXiv2010

A primal-dual semidefinite programming algorithm tailored to the variational determination of the two-body density matrix

The quantum many-body problem can be rephrased as a variational determination of the two-body reduced density matrix, subject to a set of N-representability constraints. The mathematical problem has the form of a semidefinite program. We adapt a standard primal-dual interior point algorithm in order to exploit the specific structure of the physical problem. In particular the matrix-vector product can be calculated very efficiently. We have applied the proposed algorithm to a pairing-type Hamiltonian and studied the computational aspects of the method. The standard N-representability conditions perform very well for this problem.

cond-mat.str-el↗

arXiv2010

Eigenstate Estimation for the Bardeen-Cooper-Schrieffer (BCS) Hamiltonian

We show how multi-level BCS Hamiltonians of finite systems in the strong pairing interaction regime can be accurately approximated using multi-dimensional shifted harmonic oscillator Hamiltonians. In the Shifted Harmonic Approximation (SHA), discrete quantum state variables are approximated as continuous ones and algebraic Hamiltonians are replaced by differential operators. Using the SHA, the results of the BCS theory, such as the gap equations, can be easily derived without the BCS approximation. In addition, the SHA preserves the symmetries associated with the BCS Hamiltonians. Lastly, for all interaction strengths, the SHA can be used to identify the most important basis states -- allowing accurate computation of low-lying eigenstates by diagonalizing BCS Hamiltonians in small subspaces of what may otherwise be vastly larger Hilbert spaces.

quant-ph↗

arXiv2008

Spectral properties of a tractable collective Hamiltonian

The spectral properties of a tractable collective model Hamiltonian are studied. The potential energy is truncated up to quartic terms in the quadrupole deformation variables, incorporating vibrational, $γ$-independent rotational and axially deformed rotational structures. These physically significant limits are analysed in detail and confronted with well-established approximation schemes. Furthermore, transitional Hamiltonians in between the limits are presented and discussed. All results are obtained within a recently presented Cartan-Weyl based framework to calculate $SU(1,1)\times SO(5)$ embedded quadrupole collective observables.

nucl-th↗

arXiv2008

Configuration mixing in the neutron-deficient $^{186-196}$Pb isotopes

In this article we report the results of detailed interacting boson model calculations with configuration mixing for the neutron-deficient Pb isotopes. Calculated energy levels and $B(E2)$ values for $^{188-196}$Pb are discussed and some care is suggested concerning the current classification on the basis of level systematics of the $4_1^+$ and $6_1^+$ states in $^{190-194}$Pb. Furthermore, quadrupole deformations are extracted for $^{186-196}$Pb and the mixing between the different families (0p-0h, 2p-2h, and 4p-4h) is discussed in detail. Finally, the experimental and the theoretical level systematics are compared.

nucl-th↗

arXiv2007

Criticality in the configuration-mixed interacting boson model : (1) $U(5)-\hat{Q}(χ)\cdot\hat{Q}(χ)$ mixing

The case of U(5)--$\hat{Q}(χ)\cdot\hat{Q}(χ)$ mixing in the configuration-mixed Interacting Boson Model is studied in its mean-field approximation. Phase diagrams with analytical and numerical solutions are constructed and discussed. Indications for first-order and second-order shape phase transitions can be obtained from binding energies and from critical exponents, respectively.

nucl-th↗

arXiv2007

Quadrupole collective variables in the natural Cartan-Weyl basis

The matrix elements of the quadrupole collective variables, emerging from collective nuclear models, are calculated in the natural Cartan-Weyl basis of O(5) which is a subgroup of a covering $SU(1,1)\times O(5)$ structure. Making use of an intermediate set method, explicit expressions of the matrix elements are obtained in a pure algebraic way, fixing the $γ$-rotational structure of collective quadrupole models.

nucl-th↗

arXiv2006

Solution of the Bohr hamiltonian for soft triaxial nuclei

The Bohr-Mottelson model is solved for a generic soft triaxial nucleus, separating the Bohr hamiltonian exactly and using a number of different model-potentials: a displaced harmonic oscillator in $γ$, which is solved with an approximated algebraic technique, and Coulomb/Kratzer, harmonic/Davidson and infinite square well potentials in $β$, which are solved exactly. In each case we derive analytic expressions for the eigenenergies which are then used to calculate energy spectra. Here we study the chain of osmium isotopes and we compare our results with experimental information and previous calculations.

nucl-th↗

arXiv2005

A theoretical description of energy spectra and two-neutron separation energies for neutron-rich zirconium isotopes

Very recently the atomic masses of neutron-rich Zr isotopes, from $^{96}$Zr to $^{104}$Zr, have been measured with high precision. Using a schematic Interacting Boson Model (IBM) Hamiltonian, the evolution from spherical to deformed shapes along the chain of Zr isotopes, describing at the same time the excitation energies as well as the two-neutron separation energies, can be rather well reproduced. The interplay between phase transitions and configuration mixing of intruder excitations in this mass region is succinctly addressed.

nucl-th↗

arXiv2004

Soft triaxial rotor in the vicinity of $γ=π/6$ and its extensions

The collective Bohr hamiltonian is solved for the soft triaxial rotor around $γ_0=π/6$ with a displaced harmonic oscillator potential in $γ$ and a Kratzer-like potential in $β$. The properties of the spectrum are outlined and a generalization for the more general triaxial case with $0<γ<π/6$ is proposed.

nucl-th↗

arXiv2004

Configuration mixing in $^{188}$Pb : band structure and electromagnetic properties

In the present paper, we carry out a detailed analysis of the presence and mixing of various families of collective bands in $^{188}$Pb. Making use of the interacting boson model, we construct a particular intermediate basis that can be associated with the unperturbed bands used in more phenomenological studies. We use the E2 decay to construct a set of collective bands and discuss in detail the B(E2)-values. We also perform an analysis of these theoretical results (Q, B(E2)) to deduce an intrinsic quadrupole moment and the associated quadrupole deformation parameter, using an axially deformed rotor model.

nucl-th↗