Skip to content

Commit e16b3df

Browse files
committed
Resize Project 12 eqns again
1 parent 42bb490 commit e16b3df

File tree

1 file changed

+12
-12
lines changed

1 file changed

+12
-12
lines changed

Diff for: Project#12/README.md

+12-12
Original file line numberDiff line numberDiff line change
@@ -76,25 +76,25 @@ possible determinants arising from this configuration,
7676

7777
are components of one singlet and one triplet in the following combinations:
7878

79-
<img src="./figures/triplet-combinations.png" height="60">
79+
<img src="./figures/triplet-combinations.png" height="50">
8080

81-
<img src="./figures/singlet-combinations.png" height="60">
81+
<img src="./figures/singlet-combinations.png" height="50">
8282

8383
where the superscript is the spin multiplicity (*2S+1*) and the subscript is
8484
the *M<sub>S</sub>* value of the wave function. So, if we wanted to compute
8585
only the eigenvalues and eigenfunctions corresponding spin singlets in our CIS
86-
calculation, we could introduce the restriction on our CIS coefficients that
87-
<html>&alpha;</html> and <html>&beta;</html> excitations involving the same
88-
*spatial* orbitals must be identical (including the sign). Similarly, if we
89-
wanted only triplets, we could require that the <html>&alpha;</html> and
90-
<html>&beta;</html> excitations have the same magnitude but opposite signs.
86+
calculation, we could introduce the restriction on our CIS coefficients that <html>&alpha;</html>
87+
and <html>&beta;</html> excitations involving the same <i>spatial</i> orbitals
88+
must be identical (including the sign). Similarly, if we wanted only triplets,
89+
we could require that the <html>&alpha;</html> and <html>&beta;</html> excitations
90+
have the same magnitude but opposite signs.
9191

9292
Let's begin with the singlets. Starting from the spin-orbital eigenvalue
9393
expression and the equation for the CIS Hamiltonian matrix elements in the
9494
previous section, we may write a spin-factored equation for the <html>&alpha;</html>
9595
coefficients as
9696

97-
<img src="./figures/spin-factored-eqn.png" height="60">
97+
<img src="./figures/spin-factored-eqn.png" height="55">
9898

9999
Note that the mix-spin cases (where *j=*<html>&alpha;</html> and
100100
*b=*<html>&beta;</html> or *vice versa*) do not contribute since the Fock
@@ -176,19 +176,19 @@ Hamiltonian storage cost), one can rearrange the eigenvalue equations. First
176176
write eigenvalue equation two separate equations, each in terms of the
177177
submatrices **A** and **B**:
178178

179-
<img src="./figures/smarter-tdhf-1.png" height="25">
179+
<img src="./figures/smarter-tdhf-1.png" height="22.5">
180180

181181
and
182182

183-
<img src="./figures/smarter-tdhf-2.png" height="25">
183+
<img src="./figures/smarter-tdhf-2.png" height="22.5">
184184

185185
Now take +/- combinations of these equations to obtain
186186

187-
<img src="./figures/smarter-tdhf-3.png" height="25">
187+
<img src="./figures/smarter-tdhf-3.png" height="22.5">
188188

189189
and
190190

191-
<img src="./figures/smarter-tdhf-4.png" height="25">
191+
<img src="./figures/smarter-tdhf-4.png" height="22.5">
192192

193193
Solve for ***(X+Y)*** in the second equation:
194194

0 commit comments

Comments
 (0)