Related papers: Minimization procedure in reduced density matrix f…
We extend the formalism of pure state thermodynamics to matrix product states. In pure state thermodynamics finite temperature properties of quantum systems are derived without the need of statistical mechanics ensembles, but instead using…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
We present a finite-temperature extension of density matrix embedding theory (FT-DMET) for realistic crystalline systems. We describe a practical framework for constructing extended bath orbitals, solving the embedding problem, and…
We study dynamic cooling, where an externally driven two-level system is cooled via reservoir, a quantum system with initial canonical equilibrium state. We obtain explicitly the minimal possible temperature $T_{\rm min}>0$ reachable for…
In this paper, we propose a modified Density Matrix Renormalization Group (DMRG) algorithm to preferentially select minimum entropy states (minimally entangled states) in finite systems with asymptotic ground state degeneracy. The algorithm…
We explore the fundamental limits on thermodynamic irreversibility when cooling a quantum system in the presence of a finite-size reservoir. First, we prove that for any non-interacting $n$-particle reservoir, the entropy production…
The exact reduced density-matrix functional is derived from the Luttinger-Ward functional of the single-particle Green's function. Thereby, a formal link is provided between diagrammatic many-body approaches using Green's functions on the…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
The one-particle reduced density-matrix (1-RDM) functional theory is a promising alternative to density-functional theory (DFT) that uses the 1-RDM rather than the electronic density as a basic variable. However, long-standing challenges…
The thermodynamic approach to density functional theory (DFT) is used to derive a versatile theoretical framework for the treatment of finite-temperature (and in the limit, zero temperature) Bose-Einstein condensates (BECs). The simplest…
We use molecular dynamics simulations to study the dynamics of an ensemble of interacting self-propelled semi-flexible polymers in contact with a thermal bath. Our intention is to model complex systems of biological interest. We find that…
Aiming at a unified treatment of correlation and inhomogeneity effects in superconductors, Oliveira, Gross and Kohn proposed in 1988 a density functional theory for the superconducting state. This theory relies on the existence of a…
We present a novel energy-based numerical analysis of semilinear diffusion-reaction boundary value problems. Based on a suitable variational setting, the proposed computational scheme can be seen as an energy minimisation approach. More…
A theory is developed for magnetically confined Fermi gas at low temperature based on the density functional theory. The theory is illustrated by numerical calculation of density distributions of Fermi atoms $^{40}$K with parameters…
We give a brief review of violations of the fluctuation-dissipation theorem (FDT) in out-of-equilibrium systems; in mean field scenarios the corresponding fluctuation-dissipation (FD) plots can, in the limit of long times, be used to define…
Chain-mapping techniques in combination with the time-dependent density matrix renormalization group are a powerful tool for the simulation of open-system quantum dynamics. For finite-temperature environments, however, this approach suffers…
The energy minimization involved in density functional calculations of electronic systems can be carried out using an exponential transformation that preserves the orthonormality of the orbitals. The energy of the system is then represented…
We analyze the finite-temperature effects on the phase diagram describing the insulating properties of interacting 1D bosons in a quasi-periodic lattice. We examine thermal effects by comparing experimental results to exact diagonalization…
The subject of this study is the exchange-correlation-energy functional of reduced density matrix functional theory. Approximations of this functional are tested by applying them to the homogeneous electron gas. We find that two…
Optimal (reversible) processes in thermodynamics can be modelled as step-by-step processes, where the system is successively thermalized with respect to different Hamiltonians by an external thermal bath. However, in practice interactions…