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Simulacija superfluidnega helija s popotnointegralsko molekularno dinamiko
ID Krnel, Kajetan (Author), ID Svenšek, Daniel (Mentor) More about this mentor... This link opens in a new window

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Abstract
Popotnointegralska molekularna dinamika (PIMD) preslika ravnovesni kvantni večdelčni sistem na klasičen ansambel obročastih polimerov. V magistrskem delu smo uporabili bozonsko različico (PIMD-B) za simulacijo tekočega helija 4 pri nasičenem parnem tlaku v temperaturnem območju $T\in[1,3]\,\mathrm{K}$, ki vključuje superfluidni prehod. Simulirali smo $N=64$ atomov in rezultate primerjali z metodo PIMC ter eksperimentalnimi meritvami. Pokazali smo, da različne opazljivke konvergirajo na zelo različnih časovnih skalah. Izračunane energije kvalitativno sledijo referenčnim rezultatom, parska korelacijska funkcija in statični strukturni faktor pa dobro reproducirata izmerjeno prostorsko strukturo tekočine. Pri superfluidnem prehodu ne opazimo izrazite spremembe prostorske strukture, izrazito pa se povečajo korelacije gibalnih količin. Delež superfluida smo ocenili na dva načina: iz ovojnega števila polimernih poti in iz korelacijske funkcije gostote gibalne količine. Oba pristopa reproducirata splošno temperaturno odvisnost superfluidnega deleža in dajeta vrednosti, primerljive z rezultati PIMC in eksperimentom. Rezultati kažejo, da je mogoče superfluidne lastnosti bozonskih sistemov preučevati tudi z deterministično dinamiko PIMD-B.

Language:Slovenian
Keywords:Popotni integral, molekularna dinamika, bozoni, superfluidnost
Work type:Master's thesis/paper
Typology:2.09 - Master's Thesis
Organization:FMF - Faculty of Mathematics and Physics
Year:2026
PID:20.500.12556/RUL-187898 This link opens in a new window
COBISS.SI-ID:291777795 This link opens in a new window
Publication date in RUL:16.09.2026
Views:136
Downloads:24
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Secondary language

Language:English
Title:Path integral molecular dynamics simulation of superfluid Helium
Abstract:
Path integral molecular dynamics (PIMD) maps an equilibrium quantum many-body problem onto a classical system of ring polymers. In this thesis, we apply its bosonic extension (PIMD-B) to liquid helium-4 at saturated vapour pressure in the temperature range $T\in[1,3]\,\mathrm{K}$, which includes the superfluid transition. We simulate $N=64$ atoms and compare the results with PIMC calculations and experimental measurements. We show that different observables converge on very different time scales. The calculated energies reproduce the qualitative behaviour of the reference data, while the pair correlation function and static structure factor agree well with the measured spatial structure of the liquid. No pronounced change in spatial structure is observed at the superfluid transition, whereas momentum correlations become significantly stronger at low temperatures. We estimate the superfluid fraction in two ways: from the winding number of the polymer paths and from the momentum-density correlation function. Both approaches reproduce the overall temperature dependence of the superfluid fraction and yield values comparable with PIMC and experiment. These results show that superfluid properties of bosonic systems can also be studied using deterministic PIMD-B dynamics.

Keywords:Path integrals, molecular dynamics, bosons, superfluidity

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