Molecular Orbital Theory of the gaseous Bose-Einstein condensate: Natural Orbital analysis of strongly correlated ground and excited states of an atomic condensate in a double well
The possibility, envisaged in 1925 by Einstein following the suggestion of Bose, of a dilute gas of atoms being condensed into a single quantum state was experimentally achieved in 1995 following decades of research. An avalanche of experiment and theory has followed, leading to the awarding of the 2001 Nobel Prizes in Physics to three of the pioneering experimentalists. Theory, mostly couched in the language and formalism of condensed matter physics, has developed apace. What we point out here is that a condensate in a double well trap may be thought of exactly as a diatomic molecule with delocalized molecular orbitals (MOs) filled with Bosons, rather than electrons. As in quantum chemistry, configuration interaction must be included to supplement the MO picture if dissociation is to be correctly described. Such dissociation is called condensate fragmentation in the condensed matter theory literature. Natural orbitals and their occupation numbers provide a clear and succinct way of determining where the atoms are in highly correlated states as fragmentation occurs, and are particularly helpful in understanding what is actually happening when energy levels with macroscopic occupancy cross as a function of breaking the symmetry between the trap wells. It is seen that only a few particles are actually active in the level crossing. Recent experiments in super-conductive Josephson loops showing tunneling of macroscopic quantum states are easily included in this picture.
The possibility, envisaged in 1925 by Einstein following the suggestion of Bose, of a dilute gas of atoms being condensed into a single quantum state was experimentally achieved in 1995 following decades of research. An avalanche of experiment and theory has followed, leading to the awarding of the 2001 Nobel Prizes in Physics to three of the pioneering experimentalists. Theory, mostly couched in the language and formalism of condensed matter physics, has developed apace. What we point out here is that a condensate in a double well trap may be thought of exactly as a diatomic molecule with delocalized molecular orbitals (MOs) filled with Bosons, rather than electrons. As in quantum chemistry, configuration interaction must be included to supplement the MO picture if dissociation is to be correctly described. Such dissociation is called condensate fragmentation in the condensed matter theory literature. Natural orbitals and their occupation numbers provide a clear and succinct way of determining where the atoms are in highly correlated states as fragmentation occurs, and are particularly helpful in understanding what is actually happening when energy levels with macroscopic occupancy cross as a function of breaking the symmetry between the trap wells. It is seen that only a few particles are actually active in the level crossing. Recent experiments in super-conductive Josephson loops showing tunneling of macroscopic quantum states are easily included in this picture.
Linear response of simple (i.e., condensed) Bose-Einstein condensates is known to lead to the Bogoliubov--de Gennes equations. Here, we derive linear response for fragmented Bose-Einstein condensates, i.e., for the case where the many-body wave function is not a product of one, but of several single-particle states (orbitals). This gives one access to excitation spectra and response amplitudes of systems beyond the Gross-Pitaevskii description. Our approach is based on the number-conserving variational time-dependent mean-field theory [Alon, Streltsov, and Cederbaum, Phys. Lett. A 362, 453 (2007)], which describes the time evolution of best-mean-field states. Correspondingly, we call our linear-response theory for fragmented states LR-BMF. In the derivation it follows naturally that excitations are orthogonal to the ground-state orbitals. As applications excitation spectra of Bose-Einstein condensates in double-well potentials are calculated. Both symmetric and asymmetric double wells are studied for several interaction strengths and barrier heights. The cases of condensed and twofold fragmented ground states are compared. Interestingly, even in such situations where the response frequencies of the two cases are computed to be close to each other, which is the situation for the excitations well below the barrier, striking differences in the density response in momentum space are found. For excitations with an energy of the order of the barrier height, both the energies and the density response of condensed and fragmented systems are very different. In fragmented systems there is a class of ``swapped'' excitations where an atom is transferred to the neighboring well. The mechanism of its origin is discussed. In asymmetric wells, the response of a fragmented system is purely local (i.e., finite in either one or the other well) with different frequencies for the left and right fragments. This finding is in stark contrast to that for condensed systems.
Bose–Einstein condensates of particles behave in many ways like coherent radiation fields, and the realization of Bose–Einstein condensation in dilute gases has opened up the experimental study of interactions between coherent matter waves. In addition, the existence of these dilute trapped quantum gases has prompted a re-examination of a number of theoretical issues. In Sec. 13.1 we discuss Josephson tunnelling of a condensate between two wells and the role of fluctuations in particle number and phase. The number and phase variables play a key role in the description of the classic interference experiment, in which two clouds of atoms are allowed to expand and overlap (Sec. 13.2). Rather surprisingly, an interference pattern is produced even though initially the two clouds are completely isolated. Density fluctuations in a Bose gas are studied in Sec. 13.3, where we relate atomic clock shifts to the two-particle correlation function. The ability to manipulate gaseous Bose–Einstein condensates by lasers has made possible the study of coherent matter wave optics and in Sec. 13.4 we describe applications of these techniques to observe solitons, Bragg scattering, and non-linear mixing of matter waves. How to characterize Bose–Einstein condensation in terms of the density matrix is the subject of Sec. 13.5, where we also consider fragmented condensates.
In 1925 Einstein predicted that at low temperatures particles in a gas could all reside in the same quantum state. This gaseous state, a Bose–Einstein condensate, was produced in the laboratory for the first time in 1995 and investigating such condensates has become one of the most active areas in contemporary physics. The study of Bose–Einstein condensates in dilute gases encompasses a number of different subfields of physics, including atomic, condensed matter, and nuclear physics. The authors of this graduate-level textbook explain this exciting new subject in terms of basic physical principles, without assuming detailed knowledge of any of these subfields. Chapters cover the statistical physics of trapped gases, atomic properties, cooling and trapping atoms, interatomic interactions, structure of trapped condensates, collective modes, rotating condensates, superfluidity, interference phenomena, and trapped Fermi gases. Problem sets are also included in each chapter.
The two-site version of the Bose-Hubbard model can be used as a simplified model of N bosons confined to two quantum wells. We study the behavior of low-temperature Bose-Einstein condensates as a function of the strength of the repulsive interactions between the bosons and of the size of the quantum-mechanical tunneling between the quantum wells. The ground-state of weakly interacting bosons tends to be one in which almost all particles are in the same quantum-mechanical state (‘Bose-Einstein Condensate’, or ‘BEC’). It is found that even very small amounts of interwell tunneling lead to a BEC, but that zero tunneling leads to two separate BECs, one in each well (‘fragmentation’). We study systematically the transition between a single BEC comprised of bosons in both wells, and a fragmented condensate consisting of two BECs, one for each well. Our analysis will use matrix computational methods to solve the Schrödinger equation of the two-well boson system, and obtain the energies and wavefunctions as eigenvalues and eigenvectors of the Hamiltonian matrix. We will compare the results obtained with previous analyses, and against analytical approximations developed for the limiting case of a large number of bosons (large N).
Quantum systems consisting of many particles are both interesting from the physics and the mathematics perspective. One aspect that makes them fascinating from the physics point of view is that they can exhibit quantum effects on macroscopic scales such as Bose-Einstein condensation. This phenomenon, first predicted 100 years ago by Bose [19] and Einstein [44], occurs when a dilute gas of bosons is cooled down to very low temperatures. Below a certain critical temperature a condensate forms, meaning that a macroscopic fraction of the particles is in the same one-particle state, and thus, quantum phenomena become relevant on length scales much larger than the individual atom. The occurrence of Bose-Einstein condensation is also related to superfluidity as suggested in [88]. Bose-Einstein condensation has been achieved experimentally independently by the groups of Cornell and Wieman [3] and Ketterle [40] earning them a Nobel prize in 2001. While Bose and Einstein analyzed theoretically the non-interacting gas, an effective theory describing weakly interacting Bose gases was proposed by Bogoliubov in 1947 with the goal of explaining the occurrence of superfluidity in liquid helium [18]. Using assumptions such as that condensation indeed occurs, his theory yields predictions for the low-energy states of the system. Seen from the mathematics perspective, describing the Bose gas is an interesting challenge due to the strong correlations between particles introduced by the interaction making this case much harder to study than the non-interacting one. In particular, a proof that Bose-Einstein condensation occurs in the thermodynamic limit for continuous systems is still out of reach. However, there has been a lot of work regarding the rigorous analysis of bosonic systems in various relevant regimes. This thesis contains three new contributions establishing rigorous results on bosonic systems in different, physically relevant settings. It is based on the articles [37, 27, 31]. The first result concerns the time-evolution of initially trapped Bose gases in the ultra-dilute Gross-Pitaevskii regime. Under some assumptions on the initial data satisfied in particular by a class of states that are expected to approximate the ground state in a trap, we derive a quasi-free approximation that is close to the true solution in L2-norm. In particular, we show that this approximate wave function is described in terms of a Bose-Einstein condensate in a one-particle state following the time-dependent Gross-Pitaevskii equation together with pair excitations with respect to this condensate. As a corollary, we establish a central limit theorem for bounded one-particle observables. The second result is a simple proof of Bose-Einstein condensation for interacting, ultra-dilute gases. More specifically, we consider scalings interpolating between the Gross-Pitaevskii regime and the thermodynamic limit. While condensation had been shown to hold in these regimes before, the advantage of the method used here is its simplicity. Lastly, the third result establishes an upper bound on the ground state energy of a dilute Bose gas in the thermodynamic limit. It captures rigorously the third order correction to the energy per unit volume for sufficiently low densities as predicted in the physics literature first by Wu and subsequently others. Full-text embargoed until: 2026-01-01
Repulsive Bose-Einstein condensates immersed into a double-well trap potential are studied within the framework of the recently introduced mean-field approach which allows for bosons to reside in several different orthonormal orbitals. In the case of a one-orbital mean-field theory (Gross-Pitaevskii) the ground state of the system reveals a bifurcation scenario at some critical values of the interparticle interaction and/or the number of particles. At about the same values of the parameters the two-orbital mean field predicts that the system becomes twofold fragmented. By applying the three-orbital mean field we verify numerically that for the double-well external potential studied here the overall best mean field is achieved with two orbitals. The variational principle minimizes the energy at a vanishing population of the third orbital. To discuss the energies needed to remove a boson from and the energies gained by adding a boson to the condensate, we introduce boson ionization potentials and boson affinities and relate them to the chemical potentials. The impact of the finite number of bosons in the condensate on these quantities is analyzed. We recall that within the framework of the multiorbital mean-field theory each fragment is characterized by its own chemical potential. Finally, the stability of fragmented states is discussed in terms of the boson transfer energy which is the energy needed to transfer a boson from one fragment to another.