add ferroelectric-response.typ and qm-cost-vs-acc.typ converted from …

…Tikz

renamed loop.tex to feynman-diagram-loop.tex
renamed loops.tex to feynman-diagram-loops.tex
renamed one-point.tex to feynman-diagram-one-point.tex
renamed gan.tex to generative-adversarial-network.tex

assets/ferroelectric-response/ferroelectric-response.typ

@@ -0,0 +1,238 @@
+#import "@preview/cetz:0.3.1": canvas, draw
+
+#set page(width: auto, height: auto, margin: 8pt)
+
+#canvas({
+  import draw: rect, line, circle, content, hobby, scale
+
+  let arrow-style = (mark: (end: "stealth", fill: black, scale: .75))
+  let plot-height = 4
+  let plot-width = 10
+  let y-offset = 4.65 // Reduced from 6 to bring plots closer together
+
+  // Helper to draw axes
+  let draw-axes(origin, width, height, arrow: true) = {
+    let style = if arrow { arrow-style } else { (stroke: black + 1pt) }
+    line(
+      (origin.at(0) - 0.5, origin.at(1)),
+      (origin.at(0) + width, origin.at(1)),
+      ..style,
+      name: "x-axis",
+    )
+    line(
+      (origin.at(0), origin.at(1) - 0.5),
+      (origin.at(0), origin.at(1) + height),
+      ..style,
+      name: "y-axis",
+    )
+  }
+
+  // Top plot: Double-well potential
+  let top-origin = (-5, y-offset)
+  draw-axes(top-origin, plot-width, plot-height)
+
+  // Draw double-well potential curve using hobby spline
+  hobby(
+    (top-origin.at(0) + .5, top-origin.at(1) + 3.5), // start high
+    (top-origin.at(0) + 1.7, top-origin.at(1) + 0.4), // left minimum
+    (top-origin.at(0) + 1.8, top-origin.at(1) + 0.3), // left minimum
+    (top-origin.at(0) + 5, top-origin.at(1) + 1.5), // up to middle peak
+    (top-origin.at(0) + 8.2, top-origin.at(1) + 0.3), // right minimum
+    (top-origin.at(0) + 8.3, top-origin.at(1) + 0.4), // right minimum
+    (top-origin.at(0) + 9.5, top-origin.at(1) + 3.5), // up high again
+    stroke: black + 1.5pt,
+    omega: 0,
+    name: "potential-curve",
+  )
+
+  // Add "Free Energy" label
+  content(
+    "y-axis.mid",
+    [Free Energy],
+    angle: 90deg,
+    anchor: "south",
+    padding: (0, 0, 2pt),
+  )
+
+  // Bottom plot: Polarization vs. displacement
+  let bottom-origin = (-5, 0)
+  draw-axes(bottom-origin, plot-width, plot-height)
+
+  // zero lines
+  line(
+    (bottom-origin.at(0), bottom-origin.at(1) + plot-height / 2),
+    (bottom-origin.at(0) + plot-width, bottom-origin.at(1) + plot-height / 2),
+    stroke: gray + 0.5pt,
+  )
+  line(
+    (bottom-origin.at(0) + plot-width / 2, bottom-origin.at(1)),
+    (bottom-origin.at(0) + plot-width / 2, bottom-origin.at(1) + plot-height),
+    stroke: gray + 0.5pt,
+  )
+
+  // Add x-axis labels
+  content(
+    (bottom-origin.at(0), bottom-origin.at(1)),
+    [negative],
+    anchor: "north-west",
+    padding: (4pt, 2pt, 0),
+    name: "neg-label",
+  )
+  content(
+    (bottom-origin.at(0) + 8.5, bottom-origin.at(1)),
+    [positive],
+    anchor: "north-west",
+    padding: (4pt, 2pt, 0),
+    name: "pos-label",
+  )
+
+  // Draw linear polarization line
+  line(
+    (bottom-origin.at(0), bottom-origin.at(1)),
+    (bottom-origin.at(0) + plot-width, bottom-origin.at(1) + plot-height),
+    stroke: blue + 1.5pt,
+    name: "polarization-line",
+  )
+
+  // Add "Polarization" and "Ti Displacement" labels
+  content(
+    "y-axis.mid",
+    [Polarization],
+    angle: 90deg,
+    anchor: "south",
+    padding: 4pt,
+  )
+  content(
+    "x-axis.mid",
+    [Ti Displacement],
+    anchor: "north",
+    padding: (10pt, 0, 0),
+  )
+
+  // Helper function to draw BaTiO3 unit cell
+  // TODO the face-centered oxygen atom positions need fixing and the lines overlap the atoms
+  let draw-unit-cell(center-x, center-y, ti-y, cell-name) = {
+    let (x, y) = (center-x, center-y)
+    let z-offset = 0.3 // Consistent offset for back face
+    let cube-style = (stroke: black + 0.7pt)
+
+    // Draw unit cell cube with consistent offsets
+    rect(
+      (x - 1, y - 1),
+      (x + 1, y + 1),
+      ..cube-style,
+      name: cell-name + "-front",
+    ) // Front face
+    line(
+      (x - 1, y - 1),
+      (x - 1 + z-offset, y - 1 + z-offset),
+      ..cube-style,
+      name: cell-name + "-left",
+    ) // Left edge
+    line(
+      (x + 1, y - 1),
+      (x + 1 + z-offset, y - 1 + z-offset),
+      ..cube-style,
+      name: cell-name + "-right",
+    ) // Right edge
+    line(
+      (x - 1 + z-offset, y - 1 + z-offset),
+      (x + 1 + z-offset, y - 1 + z-offset),
+      ..cube-style,
+      name: cell-name + "-back",
+    ) // Back edge
+    line(
+      (x - 1 + z-offset, y + 1 + z-offset),
+      (x + 1 + z-offset, y + 1 + z-offset),
+      ..cube-style,
+      name: cell-name + "-top-back",
+    ) // Top back edge
+    line(
+      (x - 1 + z-offset, y - 1 + z-offset),
+      (x - 1 + z-offset, y + 1 + z-offset),
+      ..cube-style,
+      name: cell-name + "-left-back",
+    ) // Left back edge
+    line(
+      (x + 1 + z-offset, y - 1 + z-offset),
+      (x + 1 + z-offset, y + 1 + z-offset),
+      ..cube-style,
+      name: cell-name + "-right-back",
+    ) // Right back edge
+
+    // Draw Ba atoms (all 8 corners)
+    let ba-style = (stroke: none, fill: rgb("#00ffff"))
+    for (pos, suffix) in (
+      // Front face corners
+      ((x - 1, y - 1), "front-bl"),
+      ((x + 1, y - 1), "front-br"),
+      ((x - 1, y + 1), "front-tl"),
+      ((x + 1, y + 1), "front-tr"),
+      // Back face corners
+      ((x - 1 + z-offset, y - 1 + z-offset), "back-bl"),
+      ((x + 1 + z-offset, y - 1 + z-offset), "back-br"),
+      ((x - 1 + z-offset, y + 1 + z-offset), "back-tl"),
+      ((x + 1 + z-offset, y + 1 + z-offset), "back-tr"),
+    ) {
+      circle(
+        pos,
+        radius: 0.15,
+        ..ba-style,
+        name: cell-name + "-ba-" + suffix,
+      )
+    }
+
+    // Draw O atoms (all 6 face centers)
+    let o-style = (stroke: none, fill: red)
+    for (pos, suffix) in (
+      // Front and back face centers
+      ((x, y), "front"), // Front face center
+      ((x + z-offset, y + z-offset), "back"), // Back face center
+      // Face centers with consistent offsets
+      ((x, y + 1), "top"), // Top face center
+      ((x, y - 1), "bottom"), // Bottom face center
+      ((x - 1, y), "left"), // Left face center
+      ((x + 1, y), "right"), // Right face center
+    ) {
+      circle(
+        pos,
+        radius: 0.12,
+        ..o-style,
+        name: cell-name + "-o-" + suffix,
+      )
+    }
+
+    // Draw Ti atom (center, displaced)
+    let ti-style = (stroke: none, fill: gray)
+    circle(
+      (x + z-offset / 2, y + ti-y),
+      radius: 0.1,
+      ..ti-style,
+      name: cell-name + "-ti",
+    )
+
+    // Draw Ti-O bonds
+    let bond-style = (stroke: (thickness: 0.5pt))
+    for (end-pos, suffix) in (
+      ((x, y), "front"), // Front face center
+      ((x + z-offset, y + z-offset), "back"), // Back face center
+      ((x, y + 1), "top"), // Top face center
+      ((x, y - 1), "bottom"), // Bottom face center
+      ((x - 1, y), "left"), // Left face center
+      ((x + 1, y), "right"), // Right face center
+    ) {
+      line(
+        (x + z-offset / 2, y + ti-y), // Ti position
+        end-pos,
+        ..bond-style,
+        name: cell-name + "-bond-" + suffix,
+      )
+    }
+  }
+
+  // Draw three unit cells with different Ti displacements
+  scale(0.75)
+  draw-unit-cell(-4, y-offset + 5, -0.2, "cell1")
+  draw-unit-cell(0, y-offset + 5, 0, "cell2")
+  draw-unit-cell(4, y-offset + 5, 0.2, "cell3")
+})

assets/qm-cost-vs-acc/qm-cost-vs-acc.typ

@@ -0,0 +1,81 @@
+#import "@preview/cetz:0.3.1": canvas, draw
+
+#set page(width: auto, height: auto, margin: 8pt)
+
+#let range = 9
+#let xy-ratio = 2 / 3
+
+#canvas({
+  import draw: line, content, circle
+
+  let arrow-style = (mark: (end: "stealth", scale: .75), stroke: black + 1pt, fill: black)
+
+  // Draw axes
+  line((-0.5, 0), (range, 0), ..arrow-style) // x-axis
+  line((0, -0.5), (0, range * xy-ratio), ..arrow-style) // y-axis
+
+  // Add axis labels
+  content(
+    (range + 0.1, .15),
+    [computational complexity],
+    anchor: "south-east",
+  )
+  content(
+    (0.2, range * xy-ratio),
+    [accuracy],
+    anchor: "north-west",
+  )
+
+  // Add N^n labels below x-axis
+  for n in std.range(1, 9) {
+    content(
+      (n, -0.3),
+      $N^#n$,
+      anchor: "north",
+    )
+  }
+
+  // Add dashed diagonal line
+  line(
+    (0, 0),
+    (range, range * xy-ratio),
+    stroke: (dash: "dashed", paint: gray, thickness: .75pt),
+  )
+
+  // Data points with labels
+  let methods = (
+    (2, "semi-empirical", "SE"),
+    (4, "Hartree-Fock", "HF"),
+    (5, "Moller-Plesset 2nd order", "MP2"),
+    (6, "Configuration Interaction", "CISD"),
+    (7, "Coupled Cluster", "CCSD(T)"),
+  )
+
+  // Draw blue dots for standard methods
+  for (x, name, abbr) in methods {
+    circle(
+      (x, x * xy-ratio),
+      radius: 2pt,
+      fill: rgb("#393998"),
+      stroke: none,
+    )
+    content(
+      (x + 0.2, x * xy-ratio - 0.2),
+      [#name],
+      anchor: "north-west",
+    )
+  }
+
+  // Special point for DFT
+  circle(
+    (3, 5 * xy-ratio),
+    radius: 2.4pt,
+    fill: rgb("#de2626"),
+    stroke: none,
+  )
+  content(
+    (2.7, 5 * xy-ratio),
+    [DFT],
+    anchor: "east",
+  )
+})

assets/relation-space/relation-space.yml

@@ -3,3 +3,4 @@ tags:
   - info-graphics
   - marine bio-chemistry
 description: null
+hide: true