The Liu‐Parr power series expansion of the Pauli kinetic energy functional with the incorporation of shell‐inducing traits: Atoms
Sign Up to like & getrecommendations! Published in 2018 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.25601
Abstract: An approximate expression for the Pauli kinetic energy functional T-p is advanced in terms of the Liu-Parr expansion [S. Liu, R.G. Parr, Phys. Rev. A1997, 55, 1792] which involves a power series of the one-electron… read more here.
Keywords: kinetic energy; expansion; energy; liu parr ... See more keywords
Extraction a formalism for fluids with non-spherical molecules based on the cluster expansion of the energy functional
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DOI: 10.1016/j.chemphys.2020.110792
Abstract: Abstract In this work, based on the cluster expansion of the energy functional, we have extracted a formalism for calculation of the thermodynamic properties of fluids with non-spherical molecules. The salient feature of the extracted… read more here.
Keywords: fluids non; based cluster; expansion energy; energy functional ... See more keywords
Ground state energy of a dilute two-dimensional Bose gas from the Bogoliubov free energy functional
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Mathematical Physics"
DOI: 10.1063/1.5096987
Abstract: We extend the analysis of the Bogoliubov free energy functional to two dimensions at very low temperatures. For sufficiently weak interactions, we prove two term asymptotics for the ground state energy. read more here.
Keywords: bogoliubov free; energy; state energy; energy functional ... See more keywords
Effective expression of the Lee-Huang-Yang energy functional for heteronuclear mixtures
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DOI: 10.1103/physreva.100.063636
Abstract: We consider a homogeneous heteronuclear Bose mixture with contact interactions at the mean-field collapse, i.e. with interspecies attraction equal to the mean geometrical intraspecies repulsion. We show that the Lee-Huang-Yang (LHY) energy functional is accurately… read more here.
Keywords: expression; energy functional; huang yang; energy ... See more keywords
Building a free-energy functional from atomically resolved imaging: Atomic-scale phenomena in La-doped BiFeO3
Sign Up to like & getrecommendations! Published in 2019 at "Physical Review B"
DOI: 10.1103/physrevb.99.195440
Abstract: Scanning Transmission Electron Microscopy (STEM) has enabled mapping of atomic structures of solids with sub-pm precision, providing insight to the physics of ferroic phenomena and chemical expansion. However, only a subset of information is available,… read more here.
Keywords: order parameter; doped bifeo3; energy functional; building free ... See more keywords
Free-energy functional of instantaneous correlation field in liquids: Field-theoretic derivation of the closures.
Sign Up to like & getrecommendations! Published in 2020 at "Physical review. E"
DOI: 10.1103/physreve.102.012117
Abstract: This paper presents a unified method for formulating a field-theoretic perturbation theory that encompasses the conventional liquid state theory. First, the free-energy functional of an instantaneous correlation field is obtained from the functional-integral representation of… read more here.
Keywords: field; free energy; field theoretic; energy functional ... See more keywords
Equation of state and Helmholtz energy functional for fused heterosegmented hard chains.
Sign Up to like & getrecommendations! Published in 2022 at "Physical review. E"
DOI: 10.1103/physreve.105.034110
Abstract: Modern equations of state for real nonspherical molecules are often based on Wertheim's first-order thermodynamic perturbation theory (TPT1). A major drawback of TPT1 is that it assumes tangentially bonded spheres. In this work, we develop a… read more here.
Keywords: equation state; helmholtz energy; state; energy functional ... See more keywords
On a Lower Bound for the Energy Functional on a Family of Hamiltonian Minimal Lagrangian Tori in ℂP2
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DOI: 10.1134/s0037446618040067
Abstract: Under study is the energy functional on the set of Lagrangian tori in the complex projective plane. We prove that the value of the energy functional for a certain family of Hamiltonian minimal Lagrangian tori… read more here.
Keywords: energy functional; hamiltonian minimal; lagrangian tori; family hamiltonian ... See more keywords