A proposal of the approximate scheme for calculating the pair density

Higuchi, Masahiko; Higuchi, Kenichi

doi:10.1016/j.physb.2006.03.093

Cited by 33 publications

(102 citation statements)

References 29 publications

(35 reference statements)

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“…Along this line, we have recently proposed a PD functional theory utilizing the noninteracting reference system. 8 Although it is a preliminary work, we have confirmed that the resultant single-particle equation is analogous to the Hartree-Fock ͑HF͒ equation but contains the correlation terms definitely. 8 Of course, due to the above-mentioned merit of the PD, a lot of works concerning the PD functional theory have been done.…”

Section: Introductionmentioning

confidence: 51%

“…Using this universal functional, the Hohenberg-Kohn theorem can be proven in the extended form. 1,8,9,15 The variational principle of this theorem is given by…”

Section: Pd Functional Theory Using the Noninteracting Reference mentioning

confidence: 99%

“…͑11͔͒, the approximate form of ⌬T c ͓␥ ͑2͒ ͔ is absolutely necessary. Utilizing the scaling properties of the kinetic energy functionals, 8,13 we develop an approximate form…”

Section: ͑8͒mentioning

confidence: 99%

“…8 Of course, due to the above-mentioned merit of the PD, a lot of works concerning the PD functional theory have been done. [8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24] They are expected to provide a possible way to go beyond the conventional density-functional theory, 25,26 and have gotten a lot of attention recently. The PD functional theory is yet a developing field.…”

Section: Introductionmentioning

confidence: 99%

“…The PD functional theory is yet a developing field. We can say that our scheme 8 is one of these developing PD functional theories.…”

Section: Introductionmentioning

confidence: 99%

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Pair density functional theory utilizing the noninteracting reference system: An effective initial theory

Higuchi

2008

Phys. Rev. B

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We present a pair density ͑PD͒ functional scheme utilizing the noninteracting reference system. In order to check to what extent this scheme can express the correlation effects, actual calculations are performed for the neutral neon atom. It is shown that this scheme reproduces about 20% of the correlation energy through use of noninteracting single determinants with an approximate correlating kinetic energy functional. Thus, since it obviously provides the N-representable and correlated PD, this scheme can be positioned as an effective initial theory in the field of the PD functional theory, just like the position of the Hartree-Fock approximation in the field of the wave function theory.

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Section: Introductionmentioning

confidence: 51%

“…Using this universal functional, the Hohenberg-Kohn theorem can be proven in the extended form. 1,8,9,15 The variational principle of this theorem is given by…”

Section: Pd Functional Theory Using the Noninteracting Reference mentioning

confidence: 99%

“…͑11͔͒, the approximate form of ⌬T c ͓␥ ͑2͒ ͔ is absolutely necessary. Utilizing the scaling properties of the kinetic energy functionals, 8,13 we develop an approximate form…”

Section: ͑8͒mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

“…The PD functional theory is yet a developing field. We can say that our scheme 8 is one of these developing PD functional theories.…”

Section: Introductionmentioning

confidence: 99%

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Pair density functional theory utilizing the noninteracting reference system: An effective initial theory

Higuchi

2008

Phys. Rev. B

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Effect of fiber surface treatment on the properties of biocomposites from nonwoven industrial hemp fiber mats and unsaturated polyester resin

Mehta

Drzal

Mohanty

et al. 2005

J of Applied Polymer Sci

134

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Biocomposites were made with nonwoven hemp mats and unsaturated polyester resin (UPE). The hemp fiber volume fraction was optimized by mechanical testing. The effect of four surface treatments of industrial hemp fibers on mechanical and thermal properties of biocomposites was studied. The treatments done were alkali treatment, silane treatment, UPE (matrix) treatment, and acrylonitrile treatment. Bending strength, modulus of elasticity, tensile strength, tensile modulus, impact strength, storage modulus, loss modulus, and tan ␦ were evaluated and compared for all composites. The mechanical as well as thermal properties of the biocomposites improved after surface treatments. The properties of the above biocomposites were also compared with E-glass-mat composite. To achieve balance in properties, a hybrid composite of industrial hemp and glass fibers was made.

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Coordinate scaling of the kinetic energy in pair density functional theory: A Legendre transform approach

Cuevas-Saavedra

Ayers

2009

Int J of Quantum Chemistry

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ABSTRACT:We show that the kinetic energy functional in pair density functional theory is homogeneous of degree 2 with respect to coordinate scaling. Although this result was already derived by Levy and Ziesche using the constrained search method (Levy and Ziesche, J Chem Phys 2001, 115, 9110), we derive our result using the Legendre transform formulation (Ayers et al., J Chem Phys 2006, 124, 054101). The advantage of this approach is that in the Legendre transform functional, the Nrepresentability problem is solved by the functional. By contrast, in the Levy-Ziesche approach, the computationally impracticable N-representability constraints have to be imposed separately.

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A proposal of the approximate scheme for calculating the pair density

Cited by 33 publications

References 29 publications

Pair density functional theory utilizing the noninteracting reference system: An effective initial theory

Pair density functional theory utilizing the noninteracting reference system: An effective initial theory

Effect of fiber surface treatment on the properties of biocomposites from nonwoven industrial hemp fiber mats and unsaturated polyester resin

Coordinate scaling of the kinetic energy in pair density functional theory: A Legendre transform approach

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