2019
DOI: 10.1073/pnas.1913365116
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Path integral molecular dynamics for bosons

Abstract: Trapped Bosons exhibit fundamental physical phenomena and are potentially useful for quantum technologies. We present a method for simulating Bosons using path integral molecular dynamics. A main challenge for simulations is including all permutations due to exchange symmetry. We show that evaluation of the potential can be done recursively, avoiding explicit enumeration of permutations, and scales cubically with system size. The method is applied to Bosons in a 2D trap and agrees with essentially exact result… Show more

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Cited by 47 publications
(42 citation statements)
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“…We envisioned the exploration of this simple switching process in the design of molecular information storage units and responsive elements in dynamic molecular systems and materials.A lthough molecular bistability can be induced by various input signals including light, redox reactions,pHchanges,metal ion binding, temperature,and chemical stimuli, the use of photochemical switching has distinct advantages as it is anon-invasive process with high spatial-temporal precision. [13] Building on seminal work by Hirshberg on azobenzenes, [14] Heller on fulgides, [15] Irie on diarylethylenes [16] and others, [17] numerous photochromic molecules have been explored in recent years in our group to achieve responsive function, including control of optical and electronic properties of materials, [18] supramolecular assembly processes [19,25] and biological function. [20] In our journey towards bistable molecules with excellent photoreversibility and high fatigue resistance,w ef ocused on the synthesis of chiral overcrowded alkenes (Figure 1b).…”
Section: Molecular Switches Chiroptical Molecular Switches and Informmentioning
confidence: 99%
“…We envisioned the exploration of this simple switching process in the design of molecular information storage units and responsive elements in dynamic molecular systems and materials.A lthough molecular bistability can be induced by various input signals including light, redox reactions,pHchanges,metal ion binding, temperature,and chemical stimuli, the use of photochemical switching has distinct advantages as it is anon-invasive process with high spatial-temporal precision. [13] Building on seminal work by Hirshberg on azobenzenes, [14] Heller on fulgides, [15] Irie on diarylethylenes [16] and others, [17] numerous photochromic molecules have been explored in recent years in our group to achieve responsive function, including control of optical and electronic properties of materials, [18] supramolecular assembly processes [19,25] and biological function. [20] In our journey towards bistable molecules with excellent photoreversibility and high fatigue resistance,w ef ocused on the synthesis of chiral overcrowded alkenes (Figure 1b).…”
Section: Molecular Switches Chiroptical Molecular Switches and Informmentioning
confidence: 99%
“…Photoswitchable molecules undergo the phenomenon called photochromism, which is defined as the reversible light induced structural transformation of a species between two configurations, which differ in their absorption properties. [13] Depending on the nature of the photochromic dye, light induced changes cause E/Z isomerizations (azobenzenes) or ring-opening/-closing reactions (spiropyrans or diarylethenes). Reconversion to the ground state is either reached by irradiation with light of another wavelength or heat supply.…”
Section: Introductionmentioning
confidence: 99%
“…Photoswitchable molecules undergo the phenomenon called photochromism, which has firstly been described by Hirshberg as the reversible transformation of a chemical species upon exposure to electromagnetic radiation of a specific wavelength. [1] The light induced transformation can cause E-to-Z isomerizations (e.g. for azobenzenes) or ring-opening/-closing reactions, which are known for e.g.…”
Section: Introductionmentioning
confidence: 99%