Thermalized Drude Oscillators with the LAMMPS Molecular Dynamics Simulator.
Alain Dequidt1, Julien Devémy1, Agílio A H Pádua1,2
1Institut de Chimie de Clermont-Ferrand, Université Blaise Pascal, CNRS , 63178 Aubière, France.
Journal of Chemical Information and Modeling
|December 10, 2015
Summary
We introduce a new package for LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) enabling polarizable molecular dynamics simulations using thermalized Drude oscillators. This validated implementation enhances LAMMPS capabilities for diverse system simulations.
Area of Science:
- Computational physics
- Materials science
- Chemistry
Background:
- Molecular dynamics simulations are crucial for understanding material properties at the atomic level.
- Simulating polarizable systems requires advanced computational methods.
- LAMMPS is a widely used, highly customizable molecular dynamics simulator.
Purpose of the Study:
- To introduce a new package for LAMMPS to simulate polarizable systems.
- To implement thermalized Drude oscillators for enhanced accuracy in simulations.
- To provide a validated and performant tool for researchers.
Main Methods:
- Development of a new package within the LAMMPS framework.
- Implementation of thermalized Drude oscillator models.
- Validation against published data and reference software.
- Analysis of computational performance.
Main Results:
- A functional and validated package for polarizable molecular dynamics in LAMMPS.
- Demonstration of the package's capabilities through illustrative examples.
- Confirmation of accuracy through comparison with existing data.
- Assessment of computational efficiency.
Conclusions:
- The new LAMMPS package effectively enables simulations of polarizable systems.
- The thermalized Drude oscillator implementation offers a robust approach for molecular dynamics.
- This tool expands the applicability of LAMMPS to a wider range of scientific problems.
Related Concept Videos
01:07Damped Oscillations
7.6K
In the real world, oscillations seldom follow true simple harmonic motion. A system that continues its motion indefinitely without losing its amplitude is termed undamped. However, friction of some sort usually dampens the motion, so it fades away or needs more force to continue. For example, a guitar string stops oscillating a few seconds after being plucked. Similarly, one must continually push a swing to keep a child swinging on a playground.
Although friction and other non-conservative...
Although friction and other non-conservative...
7.6K
01:30Oscillations In An LC Circuit
3.4K
An idealized LC circuit of zero resistance can oscillate without any source of emf by shifting the energy stored in the circuit between the electric and magnetic fields. In such an LC circuit, if the capacitor contains a charge q before the switch is closed, then all the energy of the circuit is initially stored in the electric field of the capacitor. This energy is given by
3.4K
01:30RLC Circuit as a Damped Oscillator
2.6K
An RLC circuit combines a resistor, inductor, and capacitor, connected in a series or parallel combination.
Consider a series RLC circuit. Here, the presence of resistance in the circuit leads to energy loss due to joule heating in the resistance. Therefore, the total electromagnetic energy in the circuit is no longer constant and decreases with time. Since the magnitude of charge, current, and potential difference continuously decreases, their oscillations are said to be damped. This is...
Consider a series RLC circuit. Here, the presence of resistance in the circuit leads to energy loss due to joule heating in the resistance. Therefore, the total electromagnetic energy in the circuit is no longer constant and decreases with time. Since the magnitude of charge, current, and potential difference continuously decreases, their oscillations are said to be damped. This is...
2.6K
01:17Design Example: Underdamped Parallel RLC Circuit
767
Consider designing an oscillator circuit, a crucial component in various electronic devices and systems. The objective is to create an oscillator circuit with specific characteristics: a damped natural frequency of 4 kHz and a damping factor of 4 radians per second. To accomplish this, a parallel RLC circuit is employed, known for its ability to sustain oscillations at a resonant frequency. In this case, the damping factor is pivotal in achieving the desired performance.
Starting with a fixed...
Starting with a fixed...
767
01:04Oscillations about an Equilibrium Position
7.2K
Stability is an important concept in oscillation. If an equilibrium point is stable, a slight disturbance of an object that is initially at the stable equilibrium point will cause the object to oscillate around that point. For an unstable equilibrium point, if the object is disturbed slightly, it will not return to the equilibrium point. There are three conditions for equilibrium points—stable, unstable, and half-stable. A half-stable equilibrium point is also unstable, but is named so...
7.2K
01:12Fermi Level Dynamics
971
The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
971