Herbert B. Callen

Bio: Herbert B. Callen is an academic researcher. The author has an hindex of 1, co-authored 1 publications receiving 765 citations.

Conceptual density functional theory.

Abstract: I. Introduction: Conceptual vs Fundamental andComputational Aspects of DFT1793II. Fundamental and Computational Aspects of DFT 1795A. The Basics of DFT: The Hohenberg−KohnTheorems1795B. DFT as a Tool for Calculating Atomic andMolecular Properties: The Kohn−ShamEquations1796C. Electronic Chemical Potential andElectronegativity: Bridging Computational andConceptual DFT1797III. DFT-Based Concepts and Principles 1798A. General Scheme: Nalewajski’s ChargeSensitivity Analysis1798B. Concepts and Their Calculation 18001. Electronegativity and the ElectronicChemical Potential18002. Global Hardness and Softness 18023. The Electronic Fukui Function, LocalSoftness, and Softness Kernel18074. Local Hardness and Hardness Kernel 18135. The Molecular Shape FunctionsSimilarity 18146. The Nuclear Fukui Function and ItsDerivatives18167. Spin-Polarized Generalizations 18198. Solvent Effects 18209. Time Evolution of Reactivity Indices 1821C. Principles 18221. Sanderson’s Electronegativity EqualizationPrinciple18222. Pearson’s Hard and Soft Acids andBases Principle18253. The Maximum Hardness Principle 1829IV. Applications 1833A. Atoms and Functional Groups 1833B. Molecular Properties 18381. Dipole Moment, Hardness, Softness, andRelated Properties18382. Conformation 18403. Aromaticity 1840C. Reactivity 18421. Introduction 18422. Comparison of Intramolecular ReactivitySequences18443. Comparison of Intermolecular ReactivitySequences18494. Excited States 1857D. Clusters and Catalysis 1858V. Conclusions 1860VI. Glossary of Most Important Symbols andAcronyms1860VII. Acknowledgments 1861VIII. Note Added in Proof 1862IX. References 1865

Holography, thermodynamics, and fluctuations of charged AdS black holes

Abstract: The physical properties of Reissner-Nordstrom black holes in (n11)-dimensional anti-de Sitter spacetime are related, by a holographic map, to the physics of a class of n-dimensional field theories coupled to a background global current. Motivated by that fact, and the recent observations of the striking similarity between the thermodynamic phase structure of these black holes ~in the canonical ensemble! and that of the van der Waals-Maxwell liquid-gas system, we explore the physics in more detail. We study fluctuations and stability within the equilibrium thermodynamics, examining the specific heats and electrical permittivity of the holes, and consider the analogue of the Clayperon equation at the phase boundaries. Consequently, we refine the phase diagrams in the canonical and grand canonical ensembles. We study the interesting physics in the neighborhood of the critical point in the canonical ensemble. There is a second order phase transition found there, and that region is characterized by a Landau-Ginzburg model with A3 potential. The holographically dual field theories provide the description of the microscopic degrees of freedom which underlie all of the thermodynamics, as can be seen by examining the form of the microscopic fluctuations. @S0556-2821~99!06820-4#

Free energy calculation from steered molecular dynamics simulations using Jarzynski's equality

Abstract: Jarzynski’s equality is applied to free energy calculations from steered molecular dynamics simulations of biomolecules. The helix-coil transition of deca-alanine in vacuum is used as an example. With about ten trajectories sampled, the second order cumulant expansion, among the various averaging schemes examined, yields the most accurate estimates. We compare umbrella sampling and the present method, and find that their efficiencies are comparable.

Quantum thermodynamic cycles and quantum heat engines.

Abstract: In order to describe quantum heat engines, here we systematically study isothermal and isochoric processes for quantum thermodynamic cycles. Based on these results the quantum versions of both the Carnot heat engine and the Otto heat engine are defined without ambiguities. We also study the properties of quantum Carnot and Otto heat engines in comparison with their classical counterparts. Relations and mappings between these two quantum heat engines are also investigated by considering their respective quantum thermodynamic processes. In addition, we discuss the role of Maxwell's demon in quantum thermodynamic cycles. We find that there is no violation of the second law, even in the existence of such a demon, when the demon is included correctly as part of the working substance of the heat engine.