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Updated: Jul 12, 2026

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

Published on: December 4, 2017

Geometric Time-Dependent Density Functional Theory.

Éric Cancès^1,2, Théo Duez^1,2, Jari van Gog³

¹ENPC, CNRS, CERMICS, Institut Polytechnique de Paris, Marne-la-Vallee, France.

Physical Review Letters

|July 10, 2026

Summary

This summary is machine-generated.

Researchers developed a new time-dependent density functional theory (TDDFT) formulation. This orbital-free TDDFT uses hydrodynamics and a novel density-to-current map for fixed-density states.

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Area of Science:

Quantum Chemistry
Computational Physics

Background:

Density Functional Theory (DFT) is a powerful quantum mechanical modeling method.
Time-Dependent DFT (TDDFT) extends DFT to describe excited states and dynamics.
Developing accurate and efficient TDDFT methods, especially orbital-free approaches, remains a key challenge.

Purpose of the Study:

To introduce a novel formulation of time-dependent density functional theory (TDDFT).
To develop an orbital-free TDDFT approach based on geometric state constraints.
To explore a new theoretical framework for quantum dynamics calculations.

Main Methods:

Formulation of TDDFT based on the geometry of fixed-density states.
Development of an orbital-free TDDFT using a hydrodynamics equation.
Introduction of a new density-to-current functional map.
Application of a nonlocal operator in the Kohn-Sham equation for density reproduction.

Main Results:

A new orbital-free TDDFT formulation is presented.
The formulation utilizes a hydrodynamics equation with a novel density-to-current functional map.
Numerical simulations were performed for one-dimensional soft-Coulomb systems, demonstrating the method's applicability.

Conclusions:

The proposed TDDFT formulation offers a new pathway for orbital-free quantum dynamics.
The hydrodynamics-based approach with a density-to-current map shows promise for computational efficiency.
Further investigations on more complex systems are warranted to validate the method's broader applicability.