Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

Reports on Mathematical Physics

Single-particle approximation to the canonical density operator of a system of N interacting fermions

Jan F. Maćkowiak

Published Apr 1, 1984• 0 citations
Publisher
DOI
10.1016/0034-4877(84)90013-2

Related papers

Quantum Statistical Mechanics of Electronically Open Molecules: Reduced Density Operators

Jacob Pedersen, Bendik Støa Sannes, Ida‐Marie Høyvik

We present a reduced density operator for electronically open molecules by explicitly averaging over the environmental degrees of freedom of the composite Hamiltonian. Specifically, we include the particle-number nonconserving (particle-breaking) interactions responsible for the sharing of electrons between the molecule and the environment, which are neglected in standard formulations of quantum statistical mechanics. We propose an unambiguous definition of the partial trace operation in the composite fermionic Fock space based on composite states in a second quantization framework built from a common orthonormal set of orbitals. Thereby, we resolve the fermionic partial trace ambiguity. The common orbital basis is constructed by spatial localization of the full orbital space, in which the full composite Hamiltonian naturally partitions into a molecule Hamiltonian, an environment Hamiltonian, and an interaction Hamiltonian. The new reduced density operator is based on the approximation of commutativity between the subsystem Hamiltonians (i.e., molecule and environment Hamiltonians) and the interaction Hamiltonian, but our methodology provides a hierarchical approach for improving this approximation. The reduced density operator can be viewed as a generalization of the grand canonical density operator. We are prompted to define the generalized chemical potential, which aligns with the standard interpretation of the chemical potential, apart from the possibility of fractional rather than strictly integer electron transfer in our framework. In contrast to standard approaches, our framework enables an explicit consideration of the electron occupancy in the environment at any level of theory, irrespective of the model used to describe the molecule. Specifically, our reduced density operator is fully compatible with all possible level-of-theory treatments of the environment. The approximations that render our reduced density operator identical to the grand canonical density operator are (i) restriction of excitations to occur within the same orbitals and (ii) assumption of equal interaction with the environment for all molecule spin orbitals (i.e., the wide-band approximation).

arXiv:2505.10893•Journal of Chemical Theory and Computation•Oct 1, 2025•0 citations

On the theory of fermion density operators. I

J. I. Horváth, I.K. Gyémánt

Acta Physica Academiae Scientiarum Hungaricae•Dec 1, 1969•0 citations

Quantum Joule expansion of one-dimensional systems

Jin Zhang, Yannick Meurice, Shan-Wen Tsai

We investigate the Joule expansion of nonintegrable quantum systems that contain bosons or spinless fermions in one-dimensional lattices. A barrier initially confines the particles to be in half of the system in a thermal state described by the canonical ensemble and is removed at time $t=0$. We investigate the properties of the time-evolved density matrix, the diagonal ensemble density matrix, and the corresponding canonical ensemble density matrix with an effective temperature determined by the total energy conservation using exact diagonalization. The weights for the diagonal ensemble and the canonical ensemble match well for high initial temperatures that correspond to negative effective final temperatures after the expansion. At long times after the barrier is removed, the time-evolved R\'enyi entropy of subsystems bigger than half can equilibrate to the thermal entropy with exponentially small fluctuations. The time-evolved reduced density matrix at long times can be approximated by a thermal density matrix for small subsystems. Few-body observables, like the momentum distribution function, can be approximated by a thermal expectation of the canonical ensemble with strongly suppressed fluctuations. The negative effective temperatures for finite systems go to non-negative temperatures in the thermodynamic limit for bosons, but there is a true thermodynamic effect for fermions, which is confirmed by finite-temperature density matrix renormalization group calculations. We propose the Joule expansion as a way to dynamically create negative temperature states for fermion systems with repulsive interactions.

arXiv:1903.01414•Physical Review A•Mar 10, 2020•3 citations

Many-particle correlations of fermion clusters in the method of transition density operators

Anatoliy V. Luzanov

Theoretical and Mathematical Physics•Mar 1, 1977•11 citations

Two-particle approximation for Fermion systems with pair correlation

Herbert Wagner

The European Physical Journal A•Apr 1, 1964•2 citations

Many-body density matrices on a two-dimensional square lattice: Noninteracting and strongly interacting spinless fermions

Siew Ann Cheong, Christopher L. Henley

The reduced density matrix of an interacting system can be used as the basis for a truncation scheme, or in an unbiased method to discover the strongest kind of correlation in the ground state. In this paper, we investigate the structure of the many-body fermion density matrix of a small cluster in a square lattice. The cluster density matrix is evaluated numerically over a set of finite systems, subject to nonsquare periodic boundary conditions given by the lattice vectors ${\mathbf{R}}_{1}\ensuremath{\equiv}({R}_{1x},{R}_{1y})$ and ${\mathbf{R}}_{2}\ensuremath{\equiv}({R}_{2x},{R}_{2y})$. We then approximate the infinite-system cluster density-matrix spectrum by averaging the finite-system cluster density matrix (i) over degeneracies in the ground state, and orientations of the system relative to the cluster, to ensure it has the proper point-group symmetry; and (ii) over various twist boundary conditions to reduce finite size effects. We then compare the eigenvalue structure of the averaged cluster density matrix for noninteracting and strongly interacting spinless fermions, as a function of the filling fraction $\overline{n}$, and discuss whether it can be approximated as being built up from a truncated set of single-particle operators.

arXiv:cond-mat/0508750•Physical Review B•Oct 31, 2006•4 citations
We present a reduced density operator for electronically open molecules by explicitly averaging over the environmental degrees of freedom of the composite Hamiltonian. Specifically, we include the particle-number nonconserving (particle-breaking) interactions responsible for the sharing of electrons between the molecule and the environment, which are neglected in standard formulations of quantum statistical mechanics. We propose an unambiguous definition of the partial trace operation in the composite fermionic Fock space based on composite states in a second quantization framework built from a common orthonormal set of orbitals. Thereby, we resolve the fermionic partial trace ambiguity. The common orbital basis is constructed by spatial localization of the full orbital space, in which the full composite Hamiltonian naturally partitions into a molecule Hamiltonian, an environment Hamiltonian, and an interaction Hamiltonian. The new reduced density operator is based on the approximation of commutativity between the subsystem Hamiltonians (i.e., molecule and environment Hamiltonians) and the interaction Hamiltonian, but our methodology provides a hierarchical approach for improving this approximation. The reduced density operator can be viewed as a generalization of the grand canonical density operator. We are prompted to define the generalized chemical potential, which aligns with the standard interpretation of the chemical potential, apart from the possibility of fractional rather than strictly integer electron transfer in our framework. In contrast to standard approaches, our framework enables an explicit consideration of the electron occupancy in the environment at any level of theory, irrespective of the model used to describe the molecule. Specifically, our reduced density operator is fully compatible with all possible level-of-theory treatments of the environment. The approximations that render our reduced density operator identical to the grand canonical density operator are (i) restriction of excitations to occur within the same orbitals and (ii) assumption of equal interaction with the environment for all molecule spin orbitals (i.e., the wide-band approximation).
We investigate the Joule expansion of nonintegrable quantum systems that contain bosons or spinless fermions in one-dimensional lattices. A barrier initially confines the particles to be in half of the system in a thermal state described by the canonical ensemble and is removed at time t=0t=0t=0. We investigate the properties of the time-evolved density matrix, the diagonal ensemble density matrix, and the corresponding canonical ensemble density matrix with an effective temperature determined by the total energy conservation using exact diagonalization. The weights for the diagonal ensemble and the canonical ensemble match well for high initial temperatures that correspond to negative effective final temperatures after the expansion. At long times after the barrier is removed, the time-evolved R\'enyi entropy of subsystems bigger than half can equilibrate to the thermal entropy with exponentially small fluctuations. The time-evolved reduced density matrix at long times can be approximated by a thermal density matrix for small subsystems. Few-body observables, like the momentum distribution function, can be approximated by a thermal expectation of the canonical ensemble with strongly suppressed fluctuations. The negative effective temperatures for finite systems go to non-negative temperatures in the thermodynamic limit for bosons, but there is a true thermodynamic effect for fermions, which is confirmed by finite-temperature density matrix renormalization group calculations. We propose the Joule expansion as a way to dynamically create negative temperature states for fermion systems with repulsive interactions.
The reduced density matrix of an interacting system can be used as the basis for a truncation scheme, or in an unbiased method to discover the strongest kind of correlation in the ground state. In this paper, we investigate the structure of the many-body fermion density matrix of a small cluster in a square lattice. The cluster density matrix is evaluated numerically over a set of finite systems, subject to nonsquare periodic boundary conditions given by the lattice vectors ${\mathbf{R}}_{1}\ensuremath{\equiv}({R}_{1x},{R}_{1y})$ and ${\mathbf{R}}_{2}\ensuremath{\equiv}({R}_{2x},{R}_{2y})$. We then approximate the infinite-system cluster density-matrix spectrum by averaging the finite-system cluster density matrix (i) over degeneracies in the ground state, and orientations of the system relative to the cluster, to ensure it has the proper point-group symmetry; and (ii) over various twist boundary conditions to reduce finite size effects. We then compare the eigenvalue structure of the averaged cluster density matrix for noninteracting and strongly interacting spinless fermions, as a function of the filling fraction n‾\overline{n}n, and discuss whether it can be approximated as being built up from a truncated set of single-particle operators.