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Path integral molecular dynamics

Known as: Centroid molecular dynamics, PIMD, Ring polymer molecular dynamics 
Path integral molecular dynamics (PIMD) is a method of incorporating quantum mechanics into molecular dynamics simulations using Feynman path… 
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Related topics

Related topics

5 relations
List of numerical analysis topicsMolecular dynamicsPath integral Monte CarloQuantum mechanics

Broader (1)

Quantum Monte Carlo

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2019
2019
Multiple Knowledge Categorising Behavioural States and Communication Attempts in People with Profound Intellectual and Multiple Disabilities
People with profound an intellectual disabilities are not often discussed in our society. They have a hard time in their daily… 
2017
2017
Who cares? : Research into maintaining, strengthening, and expanding the informal social networks of people with profound intellectual and multiple disabilities
Social contacts are important for everyone and there is no reason to assume that this is not equally true for people with… 
2016
2016
m nuclei with perturbed path integral molecular dynamics †
The quantum nature of nuclear motions plays a vital role in the structure, stability, and thermodynamics of molecules and… 
2015
2015
How to obtain thermostatted ring polymer molecular dynamics from exact quantum dynamics and when to use it
We obtain thermostatted ring polymer molecular dynamics (TRPMD) from exact quantum dynamics via Matsubara dynamics, a recently… 
Highly Cited
2013
Highly Cited
2013
Rate coefficients and kinetic isotope effects of the X + CH[subscript 4] → CH[subscript 3] + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics
The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. Abstract… 
2013
2013
Predictive chemical kinetics : enabling automatic mechanism generation and evaluation
The use of petroleum-based fuels for transportation accounted for more than 25% of the total energy consumed in 2012, both in the… 
2010
2010
Molecular hydrogen in graphite: A path-integral simulation
Molecular hydrogen in the bulk of graphite has been studied by path-integral molecular dynamics simulations. Finite-temperature… 
2010
2010
PIMD: Parallel In-Memory Database Reference Manual
1999
1999
SIMULATION OF CRYSTAL AND LIQUID POTASSIUM VIA RESTRICTED PATH-INTEGRAL MOLECULAR DYNAMICS
The path-integral molecular-dynamics method is employed to study the effect of temperature on a simple metal ~potassium! model… 
1995
1995
Path integral molecular dynamics methods: Application to neon
Feynman's path integral formulation of quantum statistical mechanics, which has commonly been applied be Monte Carlo methods, is… 
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