Starfos

Result

Classical Density Functional Theory: Representability and Universal Bounds

We provide upper and lower bounds on the lowest free energy of a classical system at given one-particle density rho(x). We study both the canonical and grand-canonical cases, assuming the particles interact with a pair potential whi...

Mathematics

2023

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J_imp

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Link

Result

Nonanalytical equation of state of the hard sphere fluid

A model based on classical nucleation theory is proposed to describe phase. The resulting equation of state is not an analytical function at the phase transition point expansion at low densities. This nonanalytical...

CF - Fyzikální chemie a teoretická chemie

2006

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J_x

Result

Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies

Multiconfiguration pair-density functional (MC-PDFT) theory provides correlated systems. The energy is calculated from the kinetic energy, density, and on-top pair-density of a multiconfiguration wave ...

Physical chemistry

2020

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J_imp

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Link

Result

Gradient theory computation of the radius-dependent surface tension and nucleation rate for n-nonane clusters

nucleation rate results than the classical Becker-Döring theory.The Van der Waals-Cahn-Hilliard gradient theory is applied to determine. The surface tension as a function of curvature shows first a weak maximum) t...

BJ - Termodynamika

2007

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J_x

Result

Study of uncertainties of height measurements of monoatomic steps on Si 5 × 5 using DFT

Sources of uncertainty for height measurements using atomic force microscopy (AFM) in contact mode are discussed. Results of density functional theory (DFT) modeling of AFM scans on a monoatomic step on silicon 5x5 are pres...

Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

2017

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J_imp

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Link

Result

Corrections to the classical work of formation of critical clusters

We show that some corrections to the work of formation predicted by the Classical Nucleation Theory (CNT) can be derived from a simple cluster model based on the density profile for the planar phase interface. These correct...

JE - Nejaderná energetika, spotřeba a užití energie

2013

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D

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Link

Result

Structural discontinuity in the hexagonal RTAl compounds: Experiments and density-functional theory calculations

Structural discontinuity in the hexagonal RTAl compounds: Experiments and density-functional theory calculations...

BM - Fyzika pevných látek a magnetismus

2008

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J_x

Result

Critical assessment of effective interfacial potentials based on a density functional theory for wetting phenomena on curved substrates

In this Letter we examine an effective interfacial Hamiltonian approach for wetting phenomena based on two different density approximations in the framework of a density functional theory....

BE - Teoretická fyzika

2011

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J_x

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Link

Result

Theoretical Study of Hydrated Copper(II) Interactions with Guanine: A Computational Density Functional Theory Study

Theoretical Study of Hydrated Copper(II) Interactions with Guanine: A Computational Density Functional Theory Study...

BJ - Termodynamika

2008

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J_x

Result

Time-dependent density functional theory with Skyrme forces: Description of giant resonances in deformned nuclei

Time-dependent density functional theory with Skyrme forces: Description of giant resonances in deformned nuclei...

BG - Jaderná, atomová a molekulová fyzika, urychlovače

2008

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D

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Classical Density Functional Theory: Representability and Universal Bounds

Nonanalytical equation of state of the hard sphere fluid

Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies

Gradient theory computation of the radius-dependent surface tension and nucleation rate for n-nonane clusters

Study of uncertainties of height measurements of monoatomic steps on Si 5 × 5 using DFT

Corrections to the classical work of formation of critical clusters

Structural discontinuity in the hexagonal RTAl compounds: Experiments and density-functional theory calculations

Critical assessment of effective interfacial potentials based on a density functional theory for wetting phenomena on curved substrates

Theoretical Study of Hydrated Copper(II) Interactions with Guanine: A Computational Density Functional Theory Study

Time-dependent density functional theory with Skyrme forces: Description of giant resonances in deformned nuclei