Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Add Equations to Projects 4-14 #19

Merged
merged 41 commits into from
Apr 5, 2017
Merged
Changes from 1 commit
Commits
Show all changes
41 commits
Select commit Hold shift + click to select a range
67c777b
Open Pull Request for add-eqns branch
kcpearce Mar 31, 2017
6605547
Test Eqn Changes
kcpearce Mar 31, 2017
0a4970c
Project 4 eqns added
kcpearce Mar 31, 2017
c6ca632
Resize Project 4 eqns
kcpearce Mar 31, 2017
f40d681
Resize Project 4 eqns
kcpearce Mar 31, 2017
ccdf932
Change to relative links
kcpearce Mar 31, 2017
6ad2c8c
Add Project 4 Hints
kcpearce Mar 31, 2017
711984a
Fix links in hints for Project 4
kcpearce Mar 31, 2017
f91a09e
Fix links in hints for Project 4 again
kcpearce Mar 31, 2017
f78f985
Add Project 5 hints and equations
kcpearce Mar 31, 2017
168bd69
Add Project 5 hints and eqns
kcpearce Mar 31, 2017
862caa9
Resize Project 5 eqns
kcpearce Mar 31, 2017
8d4d7c9
Resize Project 5 eqns again
kcpearce Mar 31, 2017
b0b1947
Add Project 6 eqns
kcpearce Apr 1, 2017
2b525e0
Resize Project 6 eqns
kcpearce Apr 1, 2017
c5e8f5b
Resize Project 6 eqns again
kcpearce Apr 1, 2017
5c4221f
Resize Project 6 eqn again again
kcpearce Apr 1, 2017
c2b1106
Resize Project 6 eqn again again again
kcpearce Apr 1, 2017
ba3bd83
Resize Project 6 eqn again again again
kcpearce Apr 1, 2017
5e26381
Resize Project 6 eqn again again again
kcpearce Apr 1, 2017
7e95757
Add Project 8 eqns
kcpearce Apr 1, 2017
d0d7365
Add Project 8 eqns again
kcpearce Apr 1, 2017
1e0cfba
Add Project 8 eqns again
kcpearce Apr 1, 2017
642c683
Add Project 9 hints and eqns
kcpearce Apr 1, 2017
e0986fb
Add Project 9 hints and eqns
kcpearce Apr 1, 2017
4187c91
Resize Project 9 eqns
kcpearce Apr 1, 2017
060ca24
Resize Project 9 eqns again
kcpearce Apr 1, 2017
80af470
Add Project 10 eqns
kcpearce Apr 3, 2017
fc63bcb
Resize Project 10 eqns
kcpearce Apr 3, 2017
6d0bc92
Add Project 11 eqns
kcpearce Apr 3, 2017
9478d73
Resize Project 11 eqns
kcpearce Apr 3, 2017
d48b86d
Resize Project 11 eqns again
kcpearce Apr 3, 2017
b93da1f
Resize Project 11 eqns again agin
kcpearce Apr 3, 2017
9fe6cd6
Add Project 12 hints and eqns
kcpearce Apr 3, 2017
0f0fae6
Resize Project 12 eqns
kcpearce Apr 3, 2017
42bb490
Resize Project 12 eqns again
kcpearce Apr 3, 2017
e16b3df
Resize Project 12 eqns again
kcpearce Apr 3, 2017
efd34cf
Add Project 13 eqns
kcpearce Apr 3, 2017
66f5b85
Resize Project 13 eqns
kcpearce Apr 3, 2017
58f1752
Resize Project 13 eqns again
kcpearce Apr 3, 2017
12b5a00
Resize Project 13 eqns again again
kcpearce Apr 3, 2017
File filter

Filter by extension

Filter by extension

Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
Prev Previous commit
Next Next commit
Resize Project 12 eqns again
kcpearce committed Apr 3, 2017
commit 42bb490393c9a3b0d295c32d9f09f38600c249a7
26 changes: 14 additions & 12 deletions Project#12/README.md
Original file line number Diff line number Diff line change
@@ -31,7 +31,7 @@ If we recognize that we have one of these equations for every combination of
*i* and *a* spin-orbitals, then this equation may be viewed as a matrix
eigenvalue problem:

<img src="./figures/matrix-eigenvalue-problem.png" height="30">
<img src="./figures/matrix-eigenvalue-problem.png" height="25">

To solve this equation, we need an expression for the matrix elements in terms
of things we already know, i.e. Fock matrix elements and two-electron
@@ -76,7 +76,9 @@ possible determinants arising from this configuration,

are components of one singlet and one triplet in the following combinations:

<img src="./figures/singlet-triplet-combinations.png" height="60">
<img src="./figures/triplet-combinations.png" height="60">

<img src="./figures/singlet-combinations.png" height="60">

where the superscript is the spin multiplicity (*2S+1*) and the subscript is
the *M<sub>S</sub>* value of the wave function. So, if we wanted to compute
@@ -89,10 +91,10 @@ wanted only triplets, we could require that the <html>&alpha;</html> and

Let's begin with the singlets. Starting from the spin-orbital eigenvalue
expression and the equation for the CIS Hamiltonian matrix elements in the
previous section, we may write a spin-factored equation for the
<html>&alpha;</html> coefficients as
previous section, we may write a spin-factored equation for the <html>&alpha;</html>
coefficients as

<img src="./figures/spin-factored-eqn.png" height="30">
<img src="./figures/spin-factored-eqn.png" height="60">

Note that the mix-spin cases (where *j=*<html>&alpha;</html> and
*b=*<html>&beta;</html> or *vice versa*) do not contribute since the Fock
@@ -157,7 +159,7 @@ The definition of the ***A*** matrix is just the CIS matrix itself, *viz.*
while **X** and **Y** are the parameters of single excitations and
de-excitations, respectively, and the ***B*** matrix is simply

<img src="./figures/B-matrix.png" height="30">
<img src="./figures/B-matrix.png" height="25">

Thus, the row/column dimension of the TDHF/RPA Hamiltonian is twice that of the
CIS Hamiltonian, and the matrix is non-symmetric (so you must be careful about
@@ -174,28 +176,28 @@ Hamiltonian storage cost), one can rearrange the eigenvalue equations. First
write eigenvalue equation two separate equations, each in terms of the
submatrices **A** and **B**:

<img src="./figures/smarter-tdhf-1.png" height="30">
<img src="./figures/smarter-tdhf-1.png" height="25">

and

<img src="./figures/smarter-tdhf-2.png" height="30">
<img src="./figures/smarter-tdhf-2.png" height="25">

Now take +/- combinations of these equations to obtain

<img src="./figures/smarter-tdhf-3.png" height="30">
<img src="./figures/smarter-tdhf-3.png" height="25">

and

<img src="./figures/smarter-tdhf-4.png" height="30">
<img src="./figures/smarter-tdhf-4.png" height="25">

Solve for ***(X+Y)*** in the second equation:

<img src="./figures/smarter-tdhf-5.png" height="30">
<img src="./figures/smarter-tdhf-5.png" height="25">

Insert this result into the first equation, rearrange a bit, and finally
obtain:

<img src="./figures/smarter-tdhf-6.png" height="30">
<img src="./figures/smarter-tdhf-6.png" height="25">

This is an eigenvalue equation of the same dimension as the CIS eigenvalue
equation (number of occupied orbitals times number of unoccupied orbitals),
Binary file added Project#12/figures/singlet-combinations.png
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Binary file added Project#12/figures/triplet-combinations.png
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.