Learning DFT: Inhomogeneous Electron Gas (Hohenberg) Question

In summary, the conversation discusses the form of the kinetic energy and potential in Hohenberg's paper on the Inhomogeneous Electron Gas. The kinetic energy is expressed as an expectation value with a factor of 1/2, possibly coming from a ##\frac{\mathbf{p^2}}{2m}## term. The potential is also expressed as an expectation value over all space. The integral of the first term over all space is zero due to the wavefunction and its derivative approaching zero at infinity.
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yosty222
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TL;DR Summary
Where does the kinetic energy term of the hamiltonian come from? Is it an expectation value of the kinetic energy?
I'm reading through Hohenberg's seminal paper titled: "Inhomogeneous Electron Gas" that help lay the foundation for what we know of as Density Functional Theory (DFT) by proving the existence of a universal functional that exactly matches the ground-state energy of a system with a given interaction potential v(r). I'm working through this paper and I'm a bit confused on the exact form of the Hamiltonian he builds:
1678074328045.png


The form of kinetic energy looks like an expectation value, but not quite as I'd expect the expectation value of kinetic energy to look like ## \int \psi^* \nabla^2 \psi ##. The factor of ##\frac{1}{2}## out front makes me think it's coming from a ##\frac{\mathbf{p^2}}{2m}## term (with m = 1 in these units), but why does a ##\nabla## operator get attached to each ##\psi^*## and ##\psi##?

Similarly, for the form of V (equation (3) above), is this expressing the contribution of the external potential ##v(\mathbf{r})## as an expectation value of the external potential over some volume d##\mathbf{r}## then integrating over all space?
 
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##\psi^*\nabla^2\psi=\nabla\cdot(\psi^*\nabla\psi)-\nabla\psi^*\cdot\nabla\psi##
The integral of ##\nabla\cdot(\psi^*\nabla\psi)## over all space will be zero, since it's equivalent to integrating over a surface at infinity, and the wavefunction and its derivative go to zero as ##r\to\infty##.
 
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1) What is DFT?

DFT stands for Density Functional Theory. It is a computational method used in quantum mechanics to study the electronic structure of molecules, solids, and other materials.

2) What is an inhomogeneous electron gas?

An inhomogeneous electron gas is a system of interacting electrons that are not uniformly distributed. This can occur in materials with varying electron densities or in systems with external potentials.

3) What is the Hohenberg-Kohn theorem?

The Hohenberg-Kohn theorem is a fundamental theorem in DFT that states that the ground state energy of a system can be uniquely determined by its electron density. This allows for the use of the electron density as the key variable in DFT calculations.

4) How does DFT handle inhomogeneous electron gases?

DFT uses the Hohenberg-Kohn theorem to calculate the ground state energy of an inhomogeneous electron gas by minimizing the total energy functional, which is a functional of the electron density. This allows for the determination of the electron density that corresponds to the lowest energy state of the system.

5) What are some applications of DFT in studying inhomogeneous electron gases?

DFT has many applications in studying inhomogeneous electron gases, including in materials science, solid state physics, and chemistry. It can be used to predict the properties of materials, such as their electronic structure and chemical reactivity, and to understand the behavior of electrons in complex systems.

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