Nonadiabatic processes - Revision history

Uttiyo: /* Summary */

2023-10-02T18:10:14Z

Summary

Uttiyo at 18:08, 2 October 2023

2023-10-02T18:08:59Z

Uttiyo at 10:28, 2 October 2023

2023-10-02T10:28:31Z

Uttiyo: /* Example */

2023-09-28T11:05:51Z

Example

Uttiyo at 12:24, 27 September 2023

2023-09-27T12:24:12Z

Uttiyo at 10:52, 27 September 2023

2023-09-27T10:52:29Z

Uttiyo at 10:50, 27 September 2023

2023-09-27T10:50:20Z

Uttiyo: /* Example */

2023-09-27T10:25:05Z

Example

Uttiyo: Created page with "`nonadiabatic_processes` sets the option to simulate the non-equilibrium phenomena under a radiation cascade where the electronic stopping and electronic-phonon cou..."

2023-09-27T10:21:49Z

Created page with "<code>nonadiabatic_processes</code> sets the option to simulate the non-equilibrium phenomena under a radiation cascade where the electronic stopping and electronic-phonon cou..."

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<code>nonadiabatic_processes</code> sets the option to simulate the non-equilibrium phenomena under a radiation cascade where the electronic stopping and electronic-phonon coupling in the later stages of the cascade will be taken into account according to the eph model [[https://doi.org/10.1103/PhysRevLett.120.185501]]. MD for the atoms is performed through the use of Langevin dynamics where the random and friction forces are related through the fluctuation-dissipation theorem. Here the random and friction forces are given as tensor functions of atomic postions. The electronic system is considered as a mesh in three dimension and electronic temperature is calculated along with MD by solving the heat diffusion equation using finite difference method. There are twenty input keywords connected to this calculation method. For some of these keywords input may or may not be provided always. These are as follows:

<code>eph_fdm_option</code>, <code>eph_friction_option</code>, <code>eph_random_option</code>, <code>eph_betafile</code>, <code>eph_Tinfile</code>, <code>eph_box_limits</code>, <code>eph_rho_e</code>, <code>eph_C_e</code>, <code>eph_kappa_e</code>, <code>eph_Ti_e</code>, <code>eph_gsx</code>, <code>eph_gsy</code>, <code>eph_gsz</code>, <code>eph_fdm_steps</code>, <code>eph_md_last_step</code>, <code>eph_md_prev_time</code>, <code>eph_E_prev_time</code>, <code>eph_freq_Tout</code>, <code>eph_freq_mesh_Tout</code>, <code>eph_Toutfile</code>

=== Summary ===

{| class="wikitable"
|+ Summary for <code>nonadiabatic_processes</code> keyword
! style="text-align:left;"| Required/optional
! style="text-align:left;"| Type
! style="text-align:left;"| Accepted values
! style="text-align:left;"| Default
! style="text-align:left;"| See also
! style="text-align:left;"| Remarks
|-
| Optional
| Boolean
| <code>.true.</code> or <code>.false.</code>
| <code>.false.</code>
| <code>[[electronic_stopping]]</code>
| Required functionality for simulating collision cascades
|}

=== Example ===

electronic_stopping = .true.
eel_cut = 1.0
eel_freq_out = 10
estop_filename = 'stopping-data-file'

@@ Line 30: / Line 30: @@
 | <code>.false.</code>
 | <code>[[electronic_stopping]]</code>
-| Required functionality for simulating non-equilibrium MD
+| Required functionality for doing non-equilibrium MD simulations
 |}

@@ Line 1: / Line 1: @@
 <code>nonadiabatic_processes</code> sets the option to simulate the non-equilibrium phenomena, for example under a radiation cascade, where the electronic stopping and electronic-phonon coupling in the later stages of the event will be taken into account according to the eph model [[https://doi.org/10.1103/PhysRevLett.120.185501]]. MD for the atoms is performed through the use of generalized Langevin dynamics where the random and friction forces are related through the fluctuation-dissipation theorem. Here the random and friction forces are given as tensor functions of atomic positions. For the atoms, the force equation that is solved is given as follows:
-<math>\mathbf{F}_I {{=}} -\mathbf{\nabla}_IU_{adiab} - \sum_J B_{IJ}\mathbf{v}_J + \sum_J W_{IJ}\mathbf{\xi}_J</math>.
+<math>\mathbf{F}_I {{=}} -\mathbf{\nabla}_IU_{adiab} - \sum_J B_{IJ}\mathbf{v}_J + \sum_J W_{IJ}\mathbf{\xi}_J</math>
-The electronic system is considered as a mesh in three dimension and electronic temperature is calculated along with MD by using the using the finite difference method to solve the non-linear heat diffusion equation:
+The electronic system is considered as a mesh in three dimension and electronic temperature is calculated along with MD by using the finite difference method to solve the non-linear heat diffusion equation:
-<math>C_e(T_e)\frac{\partial T_e}{\partial t} = \mathbf{\nabla}.(\kappa_e(T_e)\mathbf{\nabla}T_e) + Q_{ei}</math>.
+<math>C_e(T_e)\frac{\partial T_e}{\partial t} = \mathbf{\nabla}.(\kappa_e(T_e)\mathbf{\nabla}T_e) + Q_{ei}</math>

← Older revision		Revision as of 10:28, 2 October 2023
Line 1:		Line 1:
−	<code>nonadiabatic_processes</code> sets the option to simulate the non-equilibrium phenomena, for example under a radiation cascade, where the electronic stopping and electronic-phonon coupling in the later stages of the event will be taken into account according to the eph model [[https://doi.org/10.1103/PhysRevLett.120.185501]]. MD for the atoms is performed through the use of Langevin dynamics where the random and friction forces are related through the fluctuation-dissipation theorem. Here the random and friction forces are given as tensor functions of atomic ~~postions~~. The electronic system is considered as a mesh in three dimension and electronic temperature is calculated along with MD by ~~solving~~ the ~~heat diffusion equation~~ using finite difference method. There are twenty input keywords connected to this calculation method. For some of these keywords input may or may not be provided always. These are as follows:	+	<code>nonadiabatic_processes</code> sets the option to simulate the non-equilibrium phenomena, for example under a radiation cascade, where the electronic stopping and electronic-phonon coupling in the later stages of the event will be taken into account according to the eph model [[https://doi.org/10.1103/PhysRevLett.120.185501]]. MD for the atoms is performed through the use of generalized Langevin dynamics where the random and friction forces are related through the fluctuation-dissipation theorem. Here the random and friction forces are given as tensor functions of atomic positions. For the atoms, the force equation that is solved is given as follows:
		+
		+	<math>\mathbf{F}_I {{=}} -\mathbf{\nabla}_IU_{adiab} - \sum_J B_{IJ}\mathbf{v}_J + \sum_J W_{IJ}\mathbf{\xi}_J</math>.
		+
		+
		+	The electronic system is considered as a mesh in three dimension and electronic temperature is calculated along with MD by using the using the finite difference method to solve the non-linear heat diffusion equation:
		+
		+
		+	<math>C_e(T_e)\frac{\partial T_e}{\partial t} = \mathbf{\nabla}.(\kappa_e(T_e)\mathbf{\nabla}T_e) + Q_{ei}</math>.
		+
		+
		+	Here, <math>Q_{ei}</math> is a local energy transfer term between the atoms and electrons, which may or may not be combined with an external source term. See more on this and temperature-dependent electronic parameters in the related keyword <code>[[eph_Tinfile]]</code>. There are twenty input keywords connected to this calculation method. For some of these keywords input may or may not be provided always. These are as follows:

	<code>[[eph_fdm_option]]</code>, <code>[[eph_friction_option]]</code>, <code>[[eph_random_option]]</code>, <code>[[eph_betafile]]</code>, <code>[[eph_Tinfile]]</code>, <code>[[eph_box_limits]]</code>, <code>[[eph_rho_e]]</code>, <code>[[eph_C_e]]</code>, <code>[[eph_kappa_e]]</code>, <code>[[eph_Ti_e]]</code>, <code>[[eph_gsx]]</code>, <code>[[eph_gsy]]</code>, <code>[[eph_gsz]]</code>, <code>[[eph_fdm_steps]]</code>, <code>[[eph_md_last_step]]</code>, <code>[[eph_md_prev_time]]</code>, <code>[[eph_E_prev_time]]</code>, <code>[[eph_freq_Tout]]</code>, <code>[[eph_freq_mesh_Tout]]</code>, <code>[[eph_Toutfile]]</code>		<code>[[eph_fdm_option]]</code>, <code>[[eph_friction_option]]</code>, <code>[[eph_random_option]]</code>, <code>[[eph_betafile]]</code>, <code>[[eph_Tinfile]]</code>, <code>[[eph_box_limits]]</code>, <code>[[eph_rho_e]]</code>, <code>[[eph_C_e]]</code>, <code>[[eph_kappa_e]]</code>, <code>[[eph_Ti_e]]</code>, <code>[[eph_gsx]]</code>, <code>[[eph_gsy]]</code>, <code>[[eph_gsz]]</code>, <code>[[eph_fdm_steps]]</code>, <code>[[eph_md_last_step]]</code>, <code>[[eph_md_prev_time]]</code>, <code>[[eph_E_prev_time]]</code>, <code>[[eph_freq_Tout]]</code>, <code>[[eph_freq_mesh_Tout]]</code>, <code>[[eph_Toutfile]]</code>

@@ Line 29: / Line 29: @@
   eph_betafile = 'CouplingFile.beta'
   eph_Tinfile = 'T_input.fdm'
-  box_limits = -30.0 30.0 -30.0 30.0 -30.0 30.0
+  box_limits = -30.0 30.0 -30.0 30.0 -30.0 30.0    ! in Ang
   eph_rho_e = 1.0
-  eph_C_e = 3.5E-01
+  eph_C_e = 3.5E-01    ! in eV/K/Ang^3
-  eph_kappa_e = 0.12
+  eph_kappa_e = 0.12   ! in eV/K/Ang/ps
-  eph_Ti_e = 50.0
+  eph_Ti_e = 50.0      ! in K
   eph_gsx = 4
   eph_gsy = 4
@@ Line 39: / Line 39: @@
   eph_fdm_steps = 1
   eph_md_last_step = 0
-  eph_md_prev_time = 0.0
+  eph_md_prev_time = 0.0    ! in fs
-  eph_E_prev_time = 0.0
+  eph_E_prev_time = 0.0     ! in eV
   eph_freq_Tout = 10
   eph_freq_mesh_Tout = 1000
   eph_Toutfile = 'T-mesh.out'

@@ Line 1: / Line 1: @@
 <code>nonadiabatic_processes</code> sets the option to simulate the non-equilibrium phenomena, for example under a radiation cascade, where the electronic stopping and electronic-phonon coupling in the later stages of the event will be taken into account according to the eph model [[https://doi.org/10.1103/PhysRevLett.120.185501]]. MD for the atoms is performed through the use of Langevin dynamics where the random and friction forces are related through the fluctuation-dissipation theorem. Here the random and friction forces are given as tensor functions of atomic postions. The electronic system is considered as a mesh in three dimension and electronic temperature is calculated along with MD by solving the heat diffusion equation using finite difference method. There are twenty input keywords connected to this calculation method. For some of these keywords input may or may not be provided always. These are as follows:
-<code>eph_fdm_option</code>, <code>eph_friction_option</code>, <code>eph_random_option</code>, <code>eph_betafile</code>, <code>eph_Tinfile</code>, <code>eph_box_limits</code>, <code>eph_rho_e</code>, <code>eph_C_e</code>, <code>eph_kappa_e</code>, <code>eph_Ti_e</code>, <code>eph_gsx</code>, <code>eph_gsy</code>, <code>eph_gsz</code>, <code>eph_fdm_steps</code>, <code>eph_md_last_step</code>, <code>eph_md_prev_time</code>, <code>eph_E_prev_time</code>, <code>eph_freq_Tout</code>, <code>eph_freq_mesh_Tout</code>, <code>eph_Toutfile</code>
+<code>[[eph_fdm_option]]</code>, <code>[[eph_friction_option]]</code>, <code>[[eph_random_option]]</code>, <code>[[eph_betafile]]</code>, <code>[[eph_Tinfile]]</code>, <code>[[eph_box_limits]]</code>, <code>[[eph_rho_e]]</code>, <code>[[eph_C_e]]</code>, <code>[[eph_kappa_e]]</code>, <code>[[eph_Ti_e]]</code>, <code>[[eph_gsx]]</code>, <code>[[eph_gsy]]</code>, <code>[[eph_gsz]]</code>, <code>[[eph_fdm_steps]]</code>, <code>[[eph_md_last_step]]</code>, <code>[[eph_md_prev_time]]</code>, <code>[[eph_E_prev_time]]</code>, <code>[[eph_freq_Tout]]</code>, <code>[[eph_freq_mesh_Tout]]</code>, <code>[[eph_Toutfile]]</code>
 === Summary ===

← Older revision		Revision as of 10:50, 27 September 2023
Line 1:		Line 1:
−	<code>nonadiabatic_processes</code> sets the option to simulate the non-equilibrium phenomena under a radiation cascade where the electronic stopping and electronic-phonon coupling in the later stages of the ~~cascade~~ will be taken into account according to the eph model [[https://doi.org/10.1103/PhysRevLett.120.185501]]. MD for the atoms is performed through the use of Langevin dynamics where the random and friction forces are related through the fluctuation-dissipation theorem. Here the random and friction forces are given as tensor functions of atomic postions. The electronic system is considered as a mesh in three dimension and electronic temperature is calculated along with MD by solving the heat diffusion equation using finite difference method. There are twenty input keywords connected to this calculation method. For some of these keywords input may or may not be provided always. These are as follows:	+	<code>nonadiabatic_processes</code> sets the option to simulate the non-equilibrium phenomena, for example under a radiation cascade, where the electronic stopping and electronic-phonon coupling in the later stages of the event will be taken into account according to the eph model [[https://doi.org/10.1103/PhysRevLett.120.185501]]. MD for the atoms is performed through the use of Langevin dynamics where the random and friction forces are related through the fluctuation-dissipation theorem. Here the random and friction forces are given as tensor functions of atomic postions. The electronic system is considered as a mesh in three dimension and electronic temperature is calculated along with MD by solving the heat diffusion equation using finite difference method. There are twenty input keywords connected to this calculation method. For some of these keywords input may or may not be provided always. These are as follows:

	<code>eph_fdm_option</code>, <code>eph_friction_option</code>, <code>eph_random_option</code>, <code>eph_betafile</code>, <code>eph_Tinfile</code>, <code>eph_box_limits</code>, <code>eph_rho_e</code>, <code>eph_C_e</code>, <code>eph_kappa_e</code>, <code>eph_Ti_e</code>, <code>eph_gsx</code>, <code>eph_gsy</code>, <code>eph_gsz</code>, <code>eph_fdm_steps</code>, <code>eph_md_last_step</code>, <code>eph_md_prev_time</code>, <code>eph_E_prev_time</code>, <code>eph_freq_Tout</code>, <code>eph_freq_mesh_Tout</code>, <code>eph_Toutfile</code>		<code>eph_fdm_option</code>, <code>eph_friction_option</code>, <code>eph_random_option</code>, <code>eph_betafile</code>, <code>eph_Tinfile</code>, <code>eph_box_limits</code>, <code>eph_rho_e</code>, <code>eph_C_e</code>, <code>eph_kappa_e</code>, <code>eph_Ti_e</code>, <code>eph_gsx</code>, <code>eph_gsy</code>, <code>eph_gsz</code>, <code>eph_fdm_steps</code>, <code>eph_md_last_step</code>, <code>eph_md_prev_time</code>, <code>eph_E_prev_time</code>, <code>eph_freq_Tout</code>, <code>eph_freq_mesh_Tout</code>, <code>eph_Toutfile</code>

@@ Line 23: / Line 23: @@
 === Example ===
+ nonadiabatic_processes = .true.
-  electronic_stopping = .true.
+ eph_fdm_option = 1
-  eel_cut = 1.0
+ eph_friction_option = 1
-  eel_freq_out = 10
+ eph_random_option = 1
-  estop_filename = 'stopping-data-file'
+ eph_betafile = 'CouplingFile.beta'

Nonadiabatic processes - Revision history

Uttiyo: /* Summary */

Uttiyo at 18:08, 2 October 2023

Uttiyo at 10:28, 2 October 2023

Uttiyo: /* Example */

Uttiyo at 12:24, 27 September 2023

Uttiyo at 10:52, 27 September 2023

Uttiyo at 10:50, 27 September 2023

Uttiyo: /* Example */

Uttiyo: Created page with "nonadiabatic_processes sets the option to simulate the non-equilibrium phenomena under a radiation cascade where the electronic stopping and electronic-phonon cou..."

Uttiyo: Created page with "`nonadiabatic_processes` sets the option to simulate the non-equilibrium phenomena under a radiation cascade where the electronic stopping and electronic-phonon cou..."