Approximation of quantum observables by molecular dynamics simulations

Handle URI:
http://hdl.handle.net/10754/624850
Title:
Approximation of quantum observables by molecular dynamics simulations
Authors:
Sandberg, Mattias
Abstract:
In this talk I will discuss how to estimate the uncertainty in molecular dynamics simulations. Molecular dynamics is a computational method to study molecular systems in materials science, chemistry, and molecular biology. The wide popularity of molecular dynamics simulations relies on the fact that in many cases it agrees very well with experiments. If we however want the simulation to predict something that has no comparing experiment, we need a mathematical estimate of the accuracy of the computation. In the case of molecular systems with few particles, such studies are made by directly solving the Schrodinger equation. In this talk I will discuss theoretical results on the accuracy between quantum mechanics and molecular dynamics, to be used for systems that are too large to be handled computationally by the Schrodinger equation.
Conference/Event name:
Advances in Uncertainty Quantification Methods, Algorithms and Applications (UQAW 2016)
Issue Date:
6-Jan-2016
Type:
Presentation
Additional Links:
http://mediasite.kaust.edu.sa/Mediasite/Play/47a75b5b9d1245d3a1cd90fc248dcaf91d?catalog=ca65101c-a4eb-4057-9444-45f799bd9c52
Appears in Collections:
Conference on Advances in Uncertainty Quantification Methods, Algorithms and Applications (UQAW 2016)

Full metadata record

DC FieldValue Language
dc.contributor.authorSandberg, Mattiasen
dc.date.accessioned2017-06-08T06:32:29Z-
dc.date.available2017-06-08T06:32:29Z-
dc.date.issued2016-01-06-
dc.identifier.urihttp://hdl.handle.net/10754/624850-
dc.description.abstractIn this talk I will discuss how to estimate the uncertainty in molecular dynamics simulations. Molecular dynamics is a computational method to study molecular systems in materials science, chemistry, and molecular biology. The wide popularity of molecular dynamics simulations relies on the fact that in many cases it agrees very well with experiments. If we however want the simulation to predict something that has no comparing experiment, we need a mathematical estimate of the accuracy of the computation. In the case of molecular systems with few particles, such studies are made by directly solving the Schrodinger equation. In this talk I will discuss theoretical results on the accuracy between quantum mechanics and molecular dynamics, to be used for systems that are too large to be handled computationally by the Schrodinger equation.en
dc.relation.urlhttp://mediasite.kaust.edu.sa/Mediasite/Play/47a75b5b9d1245d3a1cd90fc248dcaf91d?catalog=ca65101c-a4eb-4057-9444-45f799bd9c52en
dc.titleApproximation of quantum observables by molecular dynamics simulationsen
dc.typePresentationen
dc.conference.dateJanuary 5-10, 2016en
dc.conference.nameAdvances in Uncertainty Quantification Methods, Algorithms and Applications (UQAW 2016)en
dc.conference.locationKAUSTen
dc.contributor.institutionKTH Royal Institute of Technologyen
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