Binary-pairing Coulomb collisions: improvements and optimization (#5047)

* Refactored binary collision method. Density and temperature are only computed once per cell, if need, rather than at each binary pairing (order Npcc^2 cost). Coulomb method now produces correct scattering physics with weighted particles. * updating checksum files. * fixing type issues. * creating CI test for weighted coulomb scattering. * fixing typos in comments. * fixed recent merge issue. * updating CI input/analysis * updating comment. * fixed 1d input * < ==> <= * updating reference in comment. * adding comment for s12 expression. * collisionsXZ.json flip ele ion * updating checksums * fixing merge issue with checksums. * updating collisionXZ checksum. * updating checksum. * updating comments. * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * adding paper section ref. to comment. --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
ECP-WarpX · Aug 23, 2024 · e56ce8b · e56ce8b
1 parent 1b342a3
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diff --git a/Regression/Checksum/benchmarks_json/collisionISO.json b/Regression/Checksum/benchmarks_json/collisionISO.json
@@ -11,12 +11,12 @@
     "jz": 0.0
   },
   "electron": {
-    "particle_momentum_x": 3.5790777034053853e-19,
-    "particle_momentum_y": 3.5815348106229496e-19,
-    "particle_momentum_z": 3.577963316718249e-19,
-    "particle_position_x": 1.024180253191667,
-    "particle_position_y": 1.023919590453571,
-    "particle_position_z": 1.0240653505082926,
+    "particle_momentum_x": 3.578935809964031e-19,
+    "particle_momentum_y": 3.5778028343192025e-19,
+    "particle_momentum_z": 3.579884355240226e-19,
+    "particle_position_x": 1.0241442531780067,
+    "particle_position_y": 1.0238915904698023,
+    "particle_position_z": 1.024005350488445,
     "particle_weight": 714240000000.0
   }
 }
diff --git a/Regression/Checksum/benchmarks_json/collisionXZ.json b/Regression/Checksum/benchmarks_json/collisionXZ.json
@@ -8,19 +8,19 @@
     "Ez": 0.0
   },
   "ion": {
-    "particle_momentum_x": 2.5066842316209183e-19,
-    "particle_momentum_y": 2.2863311215256246e-19,
-    "particle_momentum_z": 2.2682377973998022e-19,
-    "particle_position_x": 2656041.6379113654,
-    "particle_position_y": 2669548.664572591,
+    "particle_momentum_x": 2.5057703758686855e-19,
+    "particle_momentum_y": 2.2923783859031756e-19,
+    "particle_momentum_z": 2.287625547039933e-19,
+    "particle_position_x": 2668340.55946334,
+    "particle_position_y": 2656508.8960297015,
     "particle_weight": 1.7256099431746894e+26
   },
   "electron": {
-    "particle_momentum_x": 1.0390618975838188e-19,
-    "particle_momentum_y": 1.0241645067704406e-19,
-    "particle_momentum_z": 1.0173387880649568e-19,
-    "particle_position_x": 2646162.5818311535,
-    "particle_position_y": 2661127.0162632912,
+    "particle_momentum_x": 1.0375566570110091e-19,
+    "particle_momentum_y": 1.0149787104927666e-19,
+    "particle_momentum_z": 1.014560693540464e-19,
+    "particle_position_x": 2649873.564016985,
+    "particle_position_y": 2662401.3054512525,
     "particle_weight": 1.7256099431746894e+26
   }
 }
diff --git a/Regression/Checksum/benchmarks_json/collisionZ.json b/Regression/Checksum/benchmarks_json/collisionZ.json
@@ -11,10 +11,10 @@
     "jz": 0.0
   },
   "ions": {
-    "particle_momentum_x": 3.424633029669351e-16,
-    "particle_momentum_y": 3.429026824477811e-16,
-    "particle_momentum_z": 5.528396735566589e-16,
-    "particle_position_x": 720.0708684755696,
-    "particle_weight": 1.0999999999999997e+24
+    "particle_momentum_x": 3.427967883959658e-16,
+    "particle_momentum_y": 3.4356969098723214e-16,
+    "particle_momentum_z": 5.525919423123455e-16,
+    "particle_position_x": 720.0513313558002,
+    "particle_weight": 1.0999999999999996e+24
   }
 }
diff --git a/Source/Particles/Collision/BinaryCollision/Coulomb/ElasticCollisionPerez.H b/Source/Particles/Collision/BinaryCollision/Coulomb/ElasticCollisionPerez.H
@@ -32,7 +32,9 @@
  * @param[in] dt is the time step length between two collision calls.
  * @param[in] L is the Coulomb log and will be used if greater than zero,
  *            otherwise will be computed.
+ * @param[in] dV is the volume of the corresponding cell.
  * @param[in] engine the random number generator state & factory
+ * @param[in] isSameSpecies whether this is an intra-species collision process
  * @param[in] coll_idx is the collision index offset.
 */
 
@@ -81,6 +83,9 @@ void ElasticCollisionPerez (
     // bmax (screening length) cannot be smaller than atomic spacing
     const T_PR bmax = amrex::max(lmdD, rmin);
 
+    // set max cross section based on mfp = atomic spacing
+    const T_PR sigma_max = T_PR(1.0) / (maxn * rmin);
+
 #if (defined WARPX_DIM_RZ)
     T_PR * const AMREX_RESTRICT theta1 = soa_1.m_rdata[PIdx::theta];
     T_PR * const AMREX_RESTRICT theta2 = soa_2.m_rdata[PIdx::theta];
@@ -114,7 +119,7 @@ void ElasticCollisionPerez (
           // scattering path s12 in UpdateMomentumPerezElastic().
           // s12 is defined such that the expected value of the change in particle
           // velocity is equal to that from the full NxN pairing method, as described
-          // here https://arxiv.org/submit/5758216/view. This method is a direct extension
+          // here https://arxiv.org/abs/2407.19151. This method is a direct extension
           // of the original method by Takizuka and Abe JCP 25 (1977) to weighted particles.
           T_PR n12;
           const T_PR wpmax = amrex::max(w1[ I1[i1] ],w2[ I2[i2] ]);
@@ -124,10 +129,8 @@ void ElasticCollisionPerez (
           UpdateMomentumPerezElastic(
               u1x[ I1[i1] ], u1y[ I1[i1] ], u1z[ I1[i1] ],
               u2x[ I2[i2] ], u2y[ I2[i2] ], u2z[ I2[i2] ],
-              n1, n2, n12,
               q1, m1, w1[ I1[i1] ], q2, m2, w2[ I2[i2] ],
-              dt, L, bmax,
-              engine);
+              n12, sigma_max, L, bmax, dt, engine );
 
 #if (defined WARPX_DIM_RZ)
           T_PR const u1xbuf_new = u1x[I1[i1]];

diff --git a/Source/Particles/Collision/BinaryCollision/Coulomb/UpdateMomentumPerezElastic.H b/Source/Particles/Collision/BinaryCollision/Coulomb/UpdateMomentumPerezElastic.H
@@ -22,6 +22,8 @@
  *        @param[in] L is the Coulomb log. A fixed L will be used if L > 0,
  *        otherwise L will be calculated based on the algorithm.
  *        @param[in] n12 = max(w1,w2)*min(N1,N2)/dV is the effective density used for s12
+ *        @param[in] sigma_max is the maximum cross section based on mfp = atomic spacing
+ *        used for the normalized scattering length s12 (see Sec. II.C of Perez et al.)
  *        To see if there are nan or inf updated velocities,
  *        compile with USE_ASSERTION=TRUE.
  *
@@ -34,11 +36,11 @@ template <typename T_PR, typename T_R>
 AMREX_GPU_HOST_DEVICE AMREX_INLINE
 void UpdateMomentumPerezElastic (
     T_PR& u1x, T_PR& u1y, T_PR& u1z, T_PR& u2x, T_PR& u2y, T_PR& u2z,
-    T_PR const n1, T_PR const n2, T_PR const n12,
     T_PR const q1, T_PR const m1, T_PR const w1,
     T_PR const q2, T_PR const m2, T_PR const w2,
-    T_R const dt, T_PR const L, T_PR const bmax,
-    amrex::RandomEngine const& engine)
+    T_PR const n12, T_PR const sigma_max,
+    T_PR const L, T_PR const bmax,
+    T_R const dt, amrex::RandomEngine const& engine )
 {
 
     T_PR const diffx = amrex::Math::abs(u1x-u2x);
@@ -64,7 +66,7 @@ void UpdateMomentumPerezElastic (
     T_PR const p2y = u2y * m2;
     T_PR const p2z = u2z * m2;
 
-    // Compute center-of-mass (COM) velocity and gamma
+    // Compute center-of-momentum (COM) velocity and gamma
     T_PR const mass_g = m1 * g1 + m2 * g2;
     T_PR const vcx    = (p1x+p2x) / mass_g;
     T_PR const vcy    = (p1y+p2y) / mass_g;
@@ -103,86 +105,92 @@ void UpdateMomentumPerezElastic (
     T_PR const g1s = ( T_PR(1.0) - vcDv1*inv_c2 )*gc*g1;
     T_PR const g2s = ( T_PR(1.0) - vcDv2*inv_c2 )*gc*g2;
 
-    // Compute s
-    T_PR s = 0;
+    // Compute relative velocity in center-of-momentum frame
+    // (not a Lorentz invariant quantity)
+    T_PR const muRst = g1s*m1*g2s*m2/(g1s*m1 + g2s*m2);
+    T_PR const vrelst = p1sm/muRst; // |v1s - v2s|
+
+    // Compute invariant relative velocity in center-of-momentum frame
+    // (Lorentz invariant quantity)
+    T_PR const denom = T_PR(1.0) + p1sm*p1sm/(m1*g1s*m2*g2s)*inv_c2; // (1.0 - v1s*v2s/c^2)
+    T_PR const vrelst_invar = vrelst/denom; // |v1s - v2s|/(1.0 - v1s*v2s/c^2)
+
+    // Compute s12
+    T_PR s12 = 0;
     if (p1sm > std::numeric_limits<T_PR>::min()) {
 
-        // s is non-zero (i.e. particles scatter) only if the relative
-        // motion between particles is not negligible (p1sm non-zero)
+        // Writing b0 in a form that is directly analagous to the well-known non-relativistic form.
+        // See Eq. 3.3.2 in Principles of Plasma Discharges and Material Processing by
+        // M. A. Lieberman and A. J. Lichtenberg.
+        // Note that b0 on Eq. 22 of Perez POP 19 (2012) is bmin = b0/2,
+        // Note: there is a typo in Eq 22 of Perez, the last square is incorrect!
+        // See the SMILEI documentation: https://smileipic.github.io/Smilei/Understand/collisions.html
+        // and https://github.com/ECP-WarpX/WarpX/files/3799803/main.pdf from GitHub #429
+        T_PR const b0 = amrex::Math::abs(q1*q2) /
+                        (T_PR(2.0)*MathConst::pi*PhysConst::ep0*muRst*vrelst*vrelst_invar);
+
 
         // Compute the Coulomb log lnLmd first
         T_PR lnLmd;
         if ( L > T_PR(0.0) ) { lnLmd = L; }
         else
         {
-            // Compute b0 according to eq (22) from Perez et al., Phys.Plasmas.19.083104 (2012)
-            // Note: there is a typo in the equation, the last square is incorrect!
-            // See the SMILEI documentation: https://smileipic.github.io/Smilei/Understand/collisions.html
-            // and https://github.com/ECP-WarpX/WarpX/files/3799803/main.pdf from GitHub #429
-            T_PR const b0 = amrex::Math::abs(q1*q2) * inv_c2 /
-                (T_PR(4.0)*MathConst::pi*PhysConst::ep0) * gc/mass_g *
-                ( m1*g1s*m2*g2s/(p1sm*p1sm*inv_c2) + T_PR(1.0) );
-
-            // Compute the minimal impact parameter
-            constexpr T_PR hbar_pi = static_cast<T_PR>(PhysConst::hbar*MathConst::pi);
-            const T_PR bmin = amrex::max(hbar_pi/p1sm, b0);
+
+            // Compute the minimum impact parameter from quantum: bqm = lDB/(4*pi) = hbar/(2*p1sm)
+            // See NRL formulary. Also see "An introduction to the physics of the Coulomb logarithm,
+            // with emphasis on quantum-mechanical effects", J. Plasma Phys. vol. 85 (2019). by J.A. Krommes.
+            // Note: The formula in Perez 2012 and in Lee and More 1984 uses h rather than
+            // hbar for bqm. If this is used, then the transition energy where bmin goes from classical
+            // to quantum is only 2.5 eV for electrons; compared to 100 eV when using hbar.
+            const T_PR bmin_qm = static_cast<T_PR>(PhysConst::hbar*0.5/p1sm);
+
+            // Set the minimum impact parameter
+            const T_PR bmin = amrex::max(bmin_qm, T_PR(0.5)*b0);
 
             // Compute the Coulomb log lnLmd
             lnLmd = amrex::max( T_PR(2.0),
                     T_PR(0.5)*std::log(T_PR(1.0) + bmax*bmax/(bmin*bmin)) );
         }
 
-        // Compute s
-        const auto tts = m1*g1s*m2*g2s/(inv_c2*p1sm*p1sm) + T_PR(1.0);
-        const auto tts2 = tts*tts;
-        s = n12 * dt*lnLmd*q1*q1*q2*q2 /
-            ( T_PR(4.0) * MathConst::pi * PhysConst::ep0 * PhysConst::ep0 *
-                m1*g1*m2*g2/(inv_c2*inv_c2) ) * gc*p1sm/mass_g * tts2;
-
-        // Compute s'
-        const auto cbrt_n1 = std::cbrt(n1);
-        const auto cbrt_n2 = std::cbrt(n2);
-        const auto coeff = static_cast<T_PR>(
-            std::pow(4.0*MathConst::pi/3.0,1.0/3.0));
-        T_PR const vrel = mass_g*p1sm/(m1*g1s*m2*g2s*gc);
-        T_PR const sp = coeff * n12 * dt * vrel * (m1+m2) /
-            amrex::max( m1*cbrt_n1*cbrt_n1,
-                        m2*cbrt_n2*cbrt_n2);
-
-        // Determine s
-        s = amrex::min(s,sp);
+        // Compute s12 with sigma limited by sigma_max where mfp = atomic spacing
+        // See https://github.com/user-attachments/files/16555064/CoulombScattering_s12.pdf
+        // for a proof that this expression for s12 is the same as Eq. 9 of Perez 2012 when
+        // sigma_eff = pi*b0^2*lnLmd
+        const T_PR sigma_eff = amrex::min(T_PR(MathConst::pi)*b0*b0*lnLmd,sigma_max);
+        s12 = sigma_eff * n12 * dt * vrelst * g1s*g2s/(g1*g2);
+
     }
 
-    // Only modify momenta if is s is non-zero
-    if (s > std::numeric_limits<T_PR>::min()) {
+    // Only modify momenta if s12 is non-zero
+    if (s12 > std::numeric_limits<T_PR>::min()) {
 
         // Get random numbers
         T_PR r = amrex::Random(engine);
 
         // Compute scattering angle
         T_PR cosXs;
         T_PR sinXs;
-        if ( s <= T_PR(0.1) )
+        if ( s12 <= T_PR(0.1) )
         {
             while ( true )
             {
-                cosXs = T_PR(1.0) + s * std::log(r);
+                cosXs = T_PR(1.0) + s12 * std::log(r);
                 // Avoid the bug when r is too small such that cosXs < -1
                 if ( cosXs >= T_PR(-1.0) ) { break; }
                 r = amrex::Random(engine);
             }
         }
-        else if ( s > T_PR(0.1) && s <= T_PR(3.0) )
+        else if ( s12 > T_PR(0.1) && s12 <= T_PR(3.0) )
         {
             T_PR const Ainv = static_cast<T_PR>(
-                0.0056958 + 0.9560202*s - 0.508139*s*s +
-                0.47913906*s*s*s - 0.12788975*s*s*s*s + 0.02389567*s*s*s*s*s);
+                0.0056958 + 0.9560202*s12 - 0.508139*s12*s12 +
+                0.47913906*s12*s12*s12 - 0.12788975*s12*s12*s12*s12 + 0.02389567*s12*s12*s12*s12*s12);
             cosXs = Ainv * std::log( std::exp(T_PR(-1.0)/Ainv) +
                     T_PR(2.0) * r * std::sinh(T_PR(1.0)/Ainv) );
         }
-        else if ( s > T_PR(3.0) && s <= T_PR(6.0) )
+        else if ( s12 > T_PR(3.0) && s12 <= T_PR(6.0) )
         {
-            T_PR const A = T_PR(3.0) * std::exp(-s);
+            T_PR const A = T_PR(3.0) * std::exp(-s12);
             cosXs = T_PR(1.0)/A * std::log( std::exp(-A) +
                     T_PR(2.0) * r * std::sinh(A) );
         }