| 35 |
|
* |
| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
| 39 |
|
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
|
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
– |
#ifndef PERTURBATIONS_ELECTRICFIELD_HPP |
| 44 |
– |
#define PERTURBATIONS_ELECTRICFIELD_HPP |
| 43 |
|
|
| 44 |
+ |
/*! \file perturbations/UniformField.hpp |
| 45 |
+ |
\brief Uniform Electric Field perturbation |
| 46 |
+ |
*/ |
| 47 |
+ |
|
| 48 |
+ |
#ifndef PERTURBATIONS_UNIFORMFIELD_HPP |
| 49 |
+ |
#define PERTURBATIONS_UNIFORMFIELD_HPP |
| 50 |
+ |
|
| 51 |
|
#include "perturbations/Perturbation.hpp" |
| 52 |
|
#include "brains/SimInfo.hpp" |
| 53 |
|
|
| 54 |
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namespace OpenMD { |
| 55 |
|
|
| 56 |
< |
/** |
| 57 |
< |
* @class ElectricFieldForceManager |
| 58 |
< |
* Perturbation for external Electric Field forces and torques. |
| 59 |
< |
*/ |
| 60 |
< |
class ElectricField : public Perturbation { |
| 56 |
> |
//! Applies a uniform (vector) electric field to the system |
| 57 |
> |
/*! The field is applied as an external perturbation. The user specifies |
| 58 |
> |
|
| 59 |
> |
\code{.unparsed} |
| 60 |
> |
uniformField = (a, b, c); |
| 61 |
> |
\endcode |
| 62 |
|
|
| 63 |
+ |
in the .md file where the values of a, b, and c are in units of |
| 64 |
+ |
\f$ V / \AA \f$ |
| 65 |
+ |
|
| 66 |
+ |
The electrostatic potential corresponding to this uniform field is |
| 67 |
+ |
|
| 68 |
+ |
\f$ \phi(\mathbf{r}) = - a x - b y - c z \f$ |
| 69 |
+ |
|
| 70 |
+ |
which grows unbounded and is not periodic. For these reasons, |
| 71 |
+ |
care should be taken in using a Uniform field with point charges. |
| 72 |
+ |
|
| 73 |
+ |
The field itself is |
| 74 |
+ |
|
| 75 |
+ |
\f$ \mathbf{E} = \left( \array{c} a \\ b \\ c \end{array} \right) \f$ |
| 76 |
+ |
|
| 77 |
+ |
The external field applies a force on charged atoms, \f$ \mathbf{F} |
| 78 |
+ |
= C \mathbf{E} \f$. For dipolar atoms, the field applies both a |
| 79 |
+ |
potential, \f$ U = - \mathbf{D} \cdot \mathbf{E} \f$ and a torque, |
| 80 |
+ |
\f$ \mathbf{\tau} = \mathbf{D} \times \mathbf{E} \f$. |
| 81 |
+ |
*/ |
| 82 |
+ |
class UniformField : public Perturbation { |
| 83 |
+ |
|
| 84 |
|
public: |
| 85 |
< |
ElectricField(SimInfo* info); |
| 85 |
> |
UniformField(SimInfo* info); |
| 86 |
|
|
| 87 |
|
protected: |
| 88 |
|
virtual void initialize(); |
| 90 |
|
|
| 91 |
|
private: |
| 92 |
|
bool initialized; |
| 93 |
< |
bool doElectricField; |
| 93 |
> |
bool doUniformField; |
| 94 |
|
bool doParticlePot; |
| 95 |
|
Globals* simParams; |
| 96 |
|
SimInfo* info_; |
