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Search Results: 1 - 10 of 189027 matches for " Paul E. Lammert "
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Taming Density Functional Theory by Coarse-Graining
Paul E. Lammert
Physics , 2009, DOI: 10.1103/PhysRevA.82.012109
Abstract: The standard (``fine-grained'') interpretation of quantum density functional theory, in which densities are specified with infinitely-fine spatial resolution, is mathematically unruly. Here, a coarse-grained version of DFT, featuring limited spatial resolution, and its relation to the fine-grained theory in the $L^1\cap L^3$ formulation of Lieb, is studied, with the object of showing it to be not only mathematically well-behaved, but consonant with the spirit of DFT, practically (computationally) adequate and sufficiently close to the standard interpretation as to accurately reflect its non-pathological properties. The coarse-grained interpretation is shown to be a good model of formal DFT in the sense that: all densities are (ensemble)-V-representable; the intrinsic energy functional $F$ is a continuous function of the density and the representing external potential is the (directional) functional derivative of the intrinsic energy. Also, the representing potential $v[\rho]$ is quasi-continuous, in that $v[\rho]\rho$ is continuous as a function of $\rho$. The limit of coarse-graining scale going to zero is studied to see if convergence to the non-pathological aspects of the fine-grained theory is adequate to justify regarding coarse-graining as a good approximation. Suitable limiting behaviors or intrinsic energy, densities and representing potentials are found. Intrinsic energy converges monotonically, coarse-grained densities converge uniformly strongly to their low-intrinsic-energy fine-grainings, and $L^{3/2}+L^\infty$ representability of a density is equivalent to the existence of a convergent sequence of coarse-grained potential/ground-state density pairs.
Coarse-grained V-representability
Paul E. Lammert
Physics , 2007, DOI: 10.1063/1.2336211
Abstract: The unsolved problem of determining which densities are ground state densities of an interacting electron system in some external potential is important to the foundations of density functional theory. A coarse-grained version of this ensemble V-representability problem is shown to be thoroughly tractable. Averaging the density of an interacting electron system over the cells of a regular partition of space produces a coarse-grained density. It is proved that every strictly positive coarse-grained density is coarse-grained ensemble V-representable: there is a unique potential, constant over each cell of the partition, which has a ground state with the prescribed coarse-grained density. For a system confined to a box, the (coarse-grained) Lieb [Intl. J. Quantum Chem. 24, 243 (1983)] functional is also shown to be Gateaux differentiable. All results extend to open systems.
Hohenberg-Kohn redux
Paul E. Lammert
Physics , 2014,
Abstract: The Hohenberg-Kohn theorem is a cornerstone of electronic density functional theory, yet completing its proof in the traditional way requires the {\em assumption} that ground state wavefunctions never vanish on sets of nonzero Lebesgue measure. This is an unsatisfactory situation, since DFT is supposed to obviate knowledge of many-body wavefunctions. We approach the issue from a more density-centric direction, allowing mild hypotheses on the density which can be regarded as checkable in a DFT context. By ordinary Hilbert space analysis, the following is proved: If the density $\rho$ is continuous and everywhere nonzero, then there can be at most one potential (modulo constants) expressible as a sum of a square-integrable and a bounded function (i.e., Kato-Rellich) with $\rho$ as a ground state density. In case $\rho$ is not nonzero everywhere, the theorem allows an independent constant on each connected component of the set where the density is positive, a weakening which can be reversed by requiring locally weak-$L^3$ potentials and calling on a unique continuation result of Schechter and Simon.
On F and E, in DFT
Paul E. Lammert
Physics , 2014,
Abstract: Rigorous mathematical foundations of density functional theory are revisited, with some use of infinitesimal (nonstandard) methods. A thorough treatment is given of basic properties of internal energy and ground-state energy functionals along with several improvements and clarifications of known results.A simple metrizable topology is constructed on the space of densities using a hierarchy of spatial partitions. This topology is very weak, but supplemented by control of internal energy, it is, in a rough sense, essentially as strong as $L^1$. Consequently, the internal energy functional $F$ is lower semicontinuous with respect to it. With separation of positive and negative parts of external potentials, very badly behaved, even infinite, positive parts can be handled. Confining potentials are thereby incorporated directly into the density functional framework.
Coarse-grained spin density-functional theory: infinite-volume limit via the hyperfinite
Paul E. Lammert
Physics , 2012, DOI: 10.1063/1.4811282
Abstract: Coarse-grained spin density functional theory (SDFT) is a version of SDFT which works with number/spin densities specified to a limited resolution --- averages over cells of a regular spatial partition --- and external potentials constant on the cells. This coarse-grained setting facilitates a rigorous investigation of the mathematical foundations which goes well beyond what is currently possible in the conventional formualation. Problems of existence, uniqueness and regularity of representing potentials in the coarse-grained SDFT setting are here studied using techniques of (Robinsonian) nonstandard analysis. Every density which is nowhere spin-saturated is V-representable, and the set of representing potentials is the functional derivative, in an appropriate generalized sense, of the Lieb interal energy functional. Quasi-continuity and closure properties of the set-valued representing potentials map are also established. The extent of possible non-uniqueness is similar to that found in non-rigorous studies of the conventional theory, namely non-uniqueness can occur for states of collinear magnetization which are eigenstates of $S_z$.
Good ultrafilters and highly saturated models: a friendly explanation
Paul E. Lammert
Mathematics , 2015,
Abstract: Highly saturated models are a fundamental part of the model-theoretic machinery of nonstandard analysis. Of the two methods for producing them, ultrapowers constructed with the aid of $\kappa^+$-good ultrafilters seems by far the less popular. Motivated by the hypothesis that this is partly due to the standard exposition being somewhat dense, a presentation is given which is designed to be easier to digest.
How Much Phase Coherence Does a Pseudogap Need?
Paul E. Lammert,Daniel S. Rokhsar
Physics , 2001,
Abstract: It has been suggested that the ``pseudogap'' regime in cuprate superconductors, extending up to hudreds of degrees into the normal phase, reflects an incoherent d-wave pairing, with local superconducting order coherent over a finite length scale $\xi$, insufficient to establish superconductivity. We calculate the single-particle spectral density in such a state from a minimal phenomenological disordered BCS model. When the phase-coherence length exceeds the Cooper pair size, a clear pseudogap appears. The pseudogap regime, however, is found only over a relatively narrow range of phase stiffnesses, hence is not expected to extend more than about 20% above $T_c$.
Topology and Nematic Ordering I: A Gauge Theory
Paul E. Lammert,Daniel S. Rokhsar,John Toner
Physics , 1995, DOI: 10.1103/PhysRevE.52.1778
Abstract: We consider the weakly first order phase transition between the isotropic and ordered phases of nematics in terms of the behavior of topological line defects. Analytical and Monte Carlo results are presented for a new coarse-grained lattice theory of nematics which incorporates nematic inversion symmetry as a local gauge invariance. The nematic-isotropic transition becomes more weakly first order as disclination core energy is increased, eventually splitting into two continuous transitions involving the unbinding and condensation of defects, respectively. These transitions are shown to be in the Ising and Heisenberg universality classes. A novel isotropic phase with topological order occurs between them.
Topology and Nematic Ordering II: Observable Critical Behavior
John Toner,Paul E. Lammert,Daniel S. Rokhsar
Physics , 1995, DOI: 10.1103/PhysRevE.52.1801
Abstract: This paper is the second in a pair treating a new lattice model for nematic media. In addition to the familiar isotropic (I) and nematically ordered (N) phases, the phase diagram established in the previous paper (Paper I) contains a new, topologically ordered phase (T) occuring at large suppression of topological defects and weak nematic interactions. This paper (Paper II) is concerned with the experimental signatures of the proposed phase diagram. Specific heat, light scattering and magnetic susceptibility near both the N/T and I/T transitions are studied, and critical behavior determined. The singular dependences of the Frank constants ($K_1$, $K_2$, $K_3$) and the dielectric tensor anisotropy ($\Delta \epsilon$) on temperature upon approaching the N/T transition are also found.
Static and Dynamical Phyllotaxis in a Magnetic Cactus
Cristiano Nisoli,Nathaniel Gabor,Paul E. Lammert,Vincent H. Crespi
Physics , 2007, DOI: 10.1103/PhysRevLett.102.186103
Abstract: While the statics of many simple physical systems reproduce the striking number-theoretical patterns found in the phyllotaxis of living beings, their dynamics reveal unusual excitations: multiple classical rotons and a large family of interconverting topological solitons. As we introduce those, we also demonstrate experimentally for the first time Levitov's celebrated model for phyllotaxis. Applications at different scales and in different areas of physics are proposed and discussed.
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