Foundation of One-Particle Reduced Density Matrix Functional Theory for Excited States
J. Liebert, F. Castillo, J.-P. Labbé, C. Schilling
Journal of Chemical Theory and Computation 18 (1), 124-140 (2022).
In Phys. Rev. Lett. 2021, 127, 023001 a reduced density matrix functional theory (RDMFT) was proposed for calculating energies of selected eigenstates of interacting many-Fermion systems. Here, we develop a solid foundation for this so-called w-RDMFT and present the details of various derivations. First, we explain how a generalization of the Ritz variational principle to ensemble states with fixed weights w in combination with the constrained search would lead to a universal functional of the one-particle reduced density matrix. To turn this into a viable functional theory, however, we also need to implement an exact convex relaxation. This general procedure includes Valone's pioneering work on ground state RDMFT as the special case w = (1,0, ...) Then, we work out in a comprehensive manner a methodology for deriving a compact description of the functional's domain. This leads to a hierarchy of generalized exclusion principle constraints which we illustrate in great detail. By anticipating their future pivotal role in functional theories and to keep our work self-contained, several required concepts from convex analysis are introduced and discussed.
Fermionic systems for quantum information people
S. Szalay, Z. Zimborás, M. Máté, G. Barcza, C. Schilling, Ö. Legeza
Journal of Physics a-Mathematical and Theoretical 54, 393001 (2021).
The operator algebra of fermionic modes is isomorphic to that of qubits, the difference between them is twofold: the embedding of subalgebras corresponding to mode subsets and multiqubit subsystems on the one hand, and the parity superselection in the fermionic case on the other. We discuss these two fundamental differences extensively, and illustrate these through the Jordan-Wigner representation in a coherent, self-contained, pedagogical way, from the point of view of quantum information theory. Our perspective leads us to develop useful new tools for the treatment of fermionic systems, such as the fermionic (quasi-)tensor product, fermionic canonical embedding, fermionic partial trace, fermionic products of maps and fermionic embeddings of maps. We formulate these by direct, easily applicable formulas, without mode permutations, for arbitrary partitionings of the modes. It is also shown that fermionic reduced states can be calculated by the fermionic partial trace, containing the proper phase factors. We also consider variants of the notions of fermionic mode correlation and entanglement, which can be endowed with the usual, local operation based motivation, if the parity superselection rule is imposed. We also elucidate some other fundamental points, related to joint map extensions, which make the parity superselection inevitable in the description of fermionic systems.
Ensemble Reduced Density Matrix Functional Theory for Excited States and Hierarchical Generalization of Pauli's Exclusion Principle
C. Schilling, S. Pittalis
Physical Review Letters 127, 023001 (2021).
We propose and work out a reduced density matrix functional theory (RDMFT) for calculating energies of eigenstates of interacting many-electron systems beyond the ground state. Various obstacles which historically have doomed such an approach to be unfeasible are overcome. First, we resort to a generalization of the Ritz variational principle to ensemble states with fixed weights. This in combination with the constrained search formalism allows us to establish a universal functional of the one-particle reduced density matrix. Second, we employ tools from convex analysis to circumvent the too involved N-representability constraints. Remarkably, this identifies Valone's pioneering work on RDMFT as a special case of convex relaxation and reveals that crucial information about the excitation structure is contained in the functional's domain. Third, to determine the crucial latter object, a methodology is developed which eventually leads to a generalized exclusion principle. The corresponding linear constraints are calculated for systems of arbitrary size.
Functional Theory for Bose-Einstein Condensates
J. Liebert, C. Schilling
Physical Review Research 3, 13282 (2021).
One-particle reduced density matrix functional theory would potentially be the ideal approach for describing Bose-Einstein condensates. It namely replaces the macroscopically complex wave function by the simple one-particle reduced density matrix, and therefore provides direct access to the degree of condensation and still recovers quantum correlations in an exact manner. We initiate and establish this theory by deriving the respective universal functional F for homogeneous Bose-Einstein condensates with arbitrary pair interaction. Most importantly, the successful derivation necessitates a particle-number conserving modification of Bogoliubov theory and a solution of the common phase dilemma of functional theories. We then illustrate this approach in several bosonic systems such as homogeneous Bose gases and the Bose-Hubbard model. Remarkably, the general form of F reveals the existence of a universal Bose-Einstein condensation force which provides an alternative and more fundamental explanation for quantum depletion.
How creating one additional well can generate Bose-Einstein condensation
M. Máté, Ö. Legeza, R. Schilling, M. Yousif, C. Schilling
Communications Physics 4, 29 (2021).
The realization of Bose-Einstein condensation in ultracold trapped gases has led to a revival of interest in this fascinating quantum phenomenon. This experimental achievement necessitated both extremely low temperatures and sufficiently weak interactions. Particularly in reduced spatial dimensionality even an infinitesimal interaction immediately leads to a departure to quasi-condensation. We propose a system of strongly interacting bosons, which overcomes those obstacles by exhibiting a number of intriguing related features: (i) The tuning of just a single control parameter drives a transition from quasi-condensation to complete condensation, (ii) the destructive influence of strong interactions is compensated by the respective increased mobility, (iii) topology plays a crucial role since a crossover from one- to ‘infinite’-dimensionality is simulated, (iv) a ground state gap opens, which makes the condensation robust to thermal noise. Remarkably, all these features can be derived by analytical and exact numerical means despite the non-perturbative character of the system.