Главная
Study mode:
on
1
Intro
2
Outline
3
Three recent papers from us
4
A different approach to electronic structure
5
Usual notation
6
Conditional probabilities and holes
7
Hohenberg-Kohn map
8
Conditional probability potential
9
Approximate CP-KS potential
10
Intuitive motivation: quantum
11
Motivation: classical
12
Ground-state uniform gas
13
Problems with high density limit
14
Hooke's atom
15
Hydrogen dimer dissociation
16
Hy energy components
17
Free energy of uniform gas
18
Error in free energy
19
Zero temp uniform gas
20
XC holes from LBEA
21
Failure and fix up for high densities
22
Spin-DFT CP calculation
23
Pair distribution functions
24
TF for uniform gas
25
1D exact calculations
26
Exact conditions
27
PBE Comparison at Low Temperature
28
Uniform Electron Gas Comparison
29
Nonzero Gradients
30
Origins and missing references
31
Summary
Description:
Explore a groundbreaking approach to electronic structure calculations in this 51-minute lecture by Kieron Burke from the University of California, Irvine. Delve into Conditional Probability Density Functional Theory (CPDFT), a novel method developed during the pandemic that addresses long-standing issues in traditional Density Functional Theory (DFT). Learn how CPDFT resolves challenges in ground-state strong correlation and high-temperature warm dense matter simulations. Examine the theory's foundations, including conditional probabilities, Hohenberg-Kohn mapping, and approximate CP-KS potentials. Investigate applications to various systems such as the uniform electron gas, Hooke's atom, and the hydrogen dimer dissociation. Compare CPDFT results with traditional methods and explore its potential for more complex systems. Gain insights into the origins, limitations, and future prospects of this innovative approach to quantum mechanics calculations.

Conditional Probability Density Functional Theory - IPAM at UCLA

Institute for Pure & Applied Mathematics (IPAM)
Add to list
0:00 / 0:00