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Register a new userFinite Temperature Scaling, Bounds, and Inequalities for the Non-interacting Density Functionals
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Finite temperature density functional theory requires representations for the internal energy, entropy, and free energy as functionals of the local density field. A central formal difficulty for an orbital-free representation is construction of the corresponding functionals for non-interacting particles in an arbitrary external potential. That problem is posed here in the context of the equilibrium statistical mechanics of an inhomogeneous system. The density functionals are defined and shown to be equal to the extremal state for a functional of the reduced one-particle statistical operators. Convexity of the latter functionals implies a class of general inequalities. First, it is shown that the familiar von Weizsacker lower bound for zero temperature functionals applies at finite temperature as well. An upper bound is obtained in terms of a single-particle statistical operator corresponding to the Thomas-Fermi approximation. Next, the behavior of the density functionals under coordinate scaling is obtained. The inequalities are exploited to obtain a class of upper and lower bounds at constant temperature, and a complementary class at constant density. The utility of such constraints and their relationship to corresponding results at zero temperature are discussed.
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A previous analysis of scaling, bounds, and inequalities for the non-interacting functionals of thermal density functional theory is extended to the full interacting functionals. The results are obtained from analysis of the related functionals from the equilibrium statistical mechanics of thermodynamics for an inhomogeneous system. Their extension to the functionals of density functional theory is described.
Finite temperature density functional theory provides, in principle, an exact description of the thermodynamical equilibrium of many-electron systems. In practical applications, however, the functionals must be approximated. Efficient and physically meaningful approximations can be developed if relevant properties of the exact functionals are known and taken into consideration as constraints. In this work, derivations of exact properties and scaling relations for the main quantities of finite temperature density functional theory are presented. In particular, a coordinate scaling transformation at finite temperature is introduced and its consequences are elucidated.
We investigate the use of matrix product states (MPS) to approximate ground states of critical quantum spin chains with periodic boundary conditions (PBC). We identify two regimes in the (N,D) parameter plane, where N is the size of the spin chain and D is the dimension of the MPS matrices. In the first regime MPS can be used to perform finite size scaling (FSS). In the complementary regime the MPS simulations show instead the clear signature of finite entanglement scaling (FES). In the thermodynamic limit (or large N limit), only MPS in the FSS regime maintain a finite overlap with the exact ground state. This observation has implications on how to correctly perform FSS with MPS, as well as on the performance of recent MPS algorithms for systems with PBC. It also gives clear evidence that critical models can actually be simulated very well with MPS by using the right scaling relations; in the appendix, we give an alternative derivation of the result of Pollmann et al. [Phys. Rev. Lett. 102, 255701 (2009)] relating the bond dimension of the MPS to an effective correlation length.
The critical temperature of thin Fe layers on Ir(100) is measured through Mo{ss}bauer spectroscopy as a function of the layer thickness. From a phenomenological finite-size scaling analysis, we find an effective shift exponent lambda = 3.15 +/- 0.15, which is twice as large as the value expected from the conventional finite-size scaling prediction lambda=1/nu, where nu is the correlation length critical exponent. Taking corrections to finite-size scaling into account, we derive the effective shift exponent lambda=(1+2Delta_1)/nu, where Delta_1 describes the leading corrections to scaling. For the 3D Heisenberg universality class, this leads to lambda = 3.0 +/- 0.1, in agreement with the experimental data. Earlier data by Ambrose and Chien on the effective shift exponent in CoO films are also explained.
By calculating correlation functions for the Lieb-Liniger model based on the algebraic Bethe ansatz method, we conduct a finite-size scaling analysis of the eigenstate thermalization hypothesis (ETH) which is considered to be a possible mechanism of thermalization in isolated quantum systems. We find that the ETH in the weak sense holds in the thermodynamic limit even for an integrable system although it does not hold in the strong sense. Based on the result of the finite-size scaling analysis, we compare the contribution of the weak ETH to thermalization with that of yet another thermalization mechanism, the typicality, and show that the former gives only a logarithmic correction to the latter.
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