The present status of the density-functional theory of the liquid-solid transition

Baus, Marc

doi:10.1088/0953-8984/2/9/001

Cited by 128 publications

(40 citation statements)

References 96 publications

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“…Early work was performed by Nordholm and co-workers (Nordholm and Haymet, 1980;Johnson and Nordholm, 1981), who described a "generalized van der Waals theory" using a free energy functional defined in terms of a coarsegrained particle density. Surveys of the field show that the classical and electronic DF worlds have much in common (Evans, 1979(Evans, , 1992Haymet and Oxtoby, 1981;Baus, 1990;Ashcroft, 1995;Wu and Li, 2007). Electron density functional theory needs approximations for the exchange-correlation energy, the classical counterpart an expression for the excess free energy arising from interactions in the system.…”

Section: Classical Density Functional Theorymentioning

confidence: 99%

Density functional theory: Its origins, rise to prominence, and future

2015

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In little more than 20 years, the number of applications of the density functional (DF) formalism in chemistry and materials science has grown in an astonishing fashion. The number of publications alone shows that DF calculations make up a huge success story, and many younger colleagues are surprised to learn that the widespread application of density functional methods, particularly in chemistry, began only after 1990. This is indeed unexpected, because the origins are usually traced to the papers of Hohenberg, Kohn, and Sham more than a quarter of a century earlier. The DF formalism, its applications, and prospects were reviewed for this journal in 1989. About the same time, the combination of DF calculations with molecular dynamics promised to provide an efficient way to study structures and reactions in molecules and extended systems. This paper reviews the development of density-related methods back to the early years of quantum mechanics and follows the breakthrough in their application after 1990. The two examples from biochemistry and materials science are among the many current applications that were simply far beyond expectations in 1990. The reasons why-50 years after its modern formulation and after two decades of rapid expansionsome of the most cited practitioners in the field are concerned about its future are discussed.

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Section: Classical Density Functional Theorymentioning

confidence: 99%

Density functional theory: Its origins, rise to prominence, and future

2015

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“…Prior to a discussion of the results for liquid crystals we give a short exposition of the basic ideas of DFT (for more detailed reviews see e.g. Hansen and McDonald (1986), Evans (1979), Haymet and Oxtoby (1986), Baus (1987Baus ( , 1990). The name of density functional theory originates from the fact that the thermodynamic potentials of an inhomogeneous system may be considered as fiinctionals of the inhomogeneous (one-particle) density p(x).…”

Section: Density Functional Theory Of Liquid Crystalsmentioning

confidence: 99%

“…Regrettably-due to an oversight (Baus 1991)-Colot et al (1988 took a; to be equal to b/a, which implies the average contact distance in the nematic phase would be smaller than the minor axis of the ellipsoid. Because of this the value of the effective volume fraction was taken to be much too small.…”

Section: Structural Mappingmentioning

confidence: 99%

Phase transitions in lyotropic colloidal and polymer liquid crystals

1992

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An overview is given of theory and experiments on liquid crystal phases which appear in solutions of elongated colloidal particles or stiff polymers. The Onsager (1949) virial theory for the isotropic-nematic transition of thin rodlike particles is treated comprehensively along with extensions to polydisperse solutions and soft interactions. Computer simulations of liquid crystal phases in hard particle fluids are summarized and used to assess the quality of statistical mechanical theories for stiff particles at higher volume fraction-like the inclusion of higher virial coefficients, y-expansion, scaled particle theory and density functional theory. Both computer simulations and density functional theory indicate formation of more highly ordered smectic phases. The range of experimental applicability is strongly widened by the extension of the virial theory to wormlike chains by Khokhlov andSemenov (1981, 1982). Finally, experimental results for a number of carefully studied, charged and uncharged colloids and polymers are summarized and compared to theoretical results. In many cases the agreement is semi-quantitative.

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“…In the Voigt notation the coefficients are transformed according to the rules 11→1, 22→2, 23ϭ32→4, etc., so C 1122 →C 12 , and so on.…”

Section: Elastic Moduli From Density Functional Theorymentioning

confidence: 99%

“…12 The first relies on a thermodynamic perturbation expansion around a liquid state, i.e., the thermodynamic properties of the solid are computed by means of a formal expansion around those of the liquid. This theory was developed by Ramkrishnan and Yussouff ͑RY͒, 13 and is straightforward to implement, i.e., is computationally convenient.…”

Section: Introductionmentioning

confidence: 99%

Density functional theory for the elastic moduli of a model polymeric solid

Sushko

Schoot

Michels

2003

The Journal of Chemical Physics

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We apply a recently developed density functional theory for freely hinged, hard polymeric chains to calculate the elastic moduli of an idealized polymeric solid lacking long-range bond order. We find that for such a model packing effects dominate the elastic behavior of the polymeric solid in a similar way as is the case in the hard-sphere crystal, which we reexamine. Our calculations show that the elastic stiffness of the model polymeric solid is essentially determined by how far one is removed from its melting point. The main role of the chain connectivity is to destabilize the solid relative to the equivalent solid of hard monomers. Comparison of our results with experimental data on semicrystalline polymers shows order-of-magnitude agreement.

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The present status of the density-functional theory of the liquid-solid transition

Cited by 128 publications

References 96 publications

Density functional theory: Its origins, rise to prominence, and future

Density functional theory: Its origins, rise to prominence, and future

Phase transitions in lyotropic colloidal and polymer liquid crystals

Density functional theory for the elastic moduli of a model polymeric solid

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