TY - JOUR

T1 - One-body reduced density-matrix functional theory in finite basis sets at elevated temperatures

AU - Giesbertz, Klaas J.H.

AU - Ruggenthaler, Michael

PY - 2019/5/10

Y1 - 2019/5/10

N2 - In this review we provide a rigorous and self-contained presentation of one-body reduced density-matrix (1RDM) functional theory. We do so for the case of a finite basis set, where density-functional theory (DFT) implicitly becomes a 1RDM functional theory. To avoid non-uniqueness issues we consider the case of fermionic and bosonic systems at elevated temperature and variable particle number, i.e, a grand-canonical ensemble. For the fermionic case the Fock space is finite-dimensional due to the Pauli principle and we can provide a rigorous 1RDM functional theory relatively straightforwardly. For the bosonic case, where arbitrarily many particles can occupy a single state, the Fock space is infinite-dimensional and mathematical subtleties (not every hermitian Hamiltonian is self-adjoint, expectation values can become infinite, and not every self-adjoint Hamiltonian has a Gibbs state) make it necessary to impose restrictions on the allowed Hamiltonians and external non-local potentials. For simple conditions on the interaction of the bosons a rigorous 1RDM functional theory can be established, where we exploit the fact that due to the finite one-particle space all 1RDMs are finite-dimensional. We also discuss the problems arising from 1RDM functional theory as well as DFT formulated for an infinite-dimensional one-particle space.

AB - In this review we provide a rigorous and self-contained presentation of one-body reduced density-matrix (1RDM) functional theory. We do so for the case of a finite basis set, where density-functional theory (DFT) implicitly becomes a 1RDM functional theory. To avoid non-uniqueness issues we consider the case of fermionic and bosonic systems at elevated temperature and variable particle number, i.e, a grand-canonical ensemble. For the fermionic case the Fock space is finite-dimensional due to the Pauli principle and we can provide a rigorous 1RDM functional theory relatively straightforwardly. For the bosonic case, where arbitrarily many particles can occupy a single state, the Fock space is infinite-dimensional and mathematical subtleties (not every hermitian Hamiltonian is self-adjoint, expectation values can become infinite, and not every self-adjoint Hamiltonian has a Gibbs state) make it necessary to impose restrictions on the allowed Hamiltonians and external non-local potentials. For simple conditions on the interaction of the bosons a rigorous 1RDM functional theory can be established, where we exploit the fact that due to the finite one-particle space all 1RDMs are finite-dimensional. We also discuss the problems arising from 1RDM functional theory as well as DFT formulated for an infinite-dimensional one-particle space.

KW - Finite basis set DFT

KW - Finite temperature

KW - One-body reduced density matrix

KW - v-representability

UR - http://www.scopus.com/inward/record.url?scp=85062675452&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85062675452&partnerID=8YFLogxK

U2 - 10.1016/j.physrep.2019.01.010

DO - 10.1016/j.physrep.2019.01.010

M3 - Review article

AN - SCOPUS:85062675452

SN - 0370-1573

VL - 806

SP - 1

EP - 47

JO - Physics Reports

JF - Physics Reports

ER -