Path integral Monte Carlo. Algorithms and applications to quantum fluids

Autor/a

Brualla Barberà, Llorenç

Director/a

Boronat Medico, Jordi

Codirector/a

Casulleras, Joaquim

Fecha de defensa

2002-07-11

ISBN

8469992910

Depósito Legal

B.39331-2002



Departamento/Instituto

Universitat Politècnica de Catalunya. Departament de Física Aplicada

Resumen

Path integral Monte Carlo (PIMC) is a method suitable for quantum liquid simulations at finite temperature. We present in this thesis a study of PIMC dealing with the theory and algorithms related to it, and then two applications of PIMC to current research problems of quantum fluids in the Bolzmann regime. <br/>The first part encompasses a study of the different ingredients of a PIMC code: action, sampling and physical property estimators. Particular attention has been paid to Li-Broughton's higher order approximation to the action. Regarding sampling, several collective movement methods have been derived, including the bisection algorithm, that has been thoroughly tested. We also include a study of estimators for different physical properties, such as, the energy (through the thermodynamic and virial estimators), the pair distribution function, the structure factor, and the momentum distribution. <br/>In relation to the momentum distribution, we have developed a novel algorithm for its estimation, the trail method. It surmounts some of the problems exposed by previous approaches, such as the open chain method or McMillan's algorithm.<br/>The Richardson extrapolation used within PIMC simulations, is another contribution of this thesis. Up until now, this extrapolation has not been used in this context. We present studies of the energy dependence on the number of "beads", along with the betterment provide by the Richardson extrapolation. <br/>Inasmuch as our goal is to perform research of quantum liquids at finite temperature, we have produced a library of codes, written from scratch, that implement most of the features theoretically developed. The most elaborated parts of these codes are included in some of the appendixes.<br/>The second part shows two different applications of the algorithms coded. We present results of a PIMC calculation of the momentum distribution of Ne and normal 4He at low temperatures. In the range of temperatures analysed, exchanges can be disregarded and both systems are considered Boltzmann quantum liquids. Their quantum character is well reflected in their momentum distributions witch show clear departures from the classical limit. The PIMC momentum distributions which show clear departures from the classical limit. The PIMC momentum distributions are sampled using the trail method. Kinetic energies of both systems, as a function of temperature and at a fixed density, are also reported. <br/>Finally, the solid-liquid neon phase transition along the 35 K isotherm has been characterized.While thermodynamic properties of the solid phase are well known the behaviour of some properties, such as the energy or the dessity, during the trasition presen6 some uncertainties For example, experimental data for the place diagram, which determines solid and liquid boundaries, present sizeable differences. The temperature chosen is high enough so that Bose or Fermi statistics corrections are small, although the system is strongly quantum mechanical. The results obtained show a discontinuity in the kinetic energy during the transition.

Palabras clave

condensed matter; finite temperature; Path integral; primitive action; Monte Carlo; Helium; PIMC; quantum fluids; phase transition; Neon; trail method; liquids; high order correction; bisection; momentum distribution; low temperature; simulation

Materias

539 - Constitución física de la materia

Área de conocimiento

2204. Física de fluids - 2205. Mecànica - 2206. Física Molecular

Documentos

TESI.pdf

1.346Mb

 

Derechos

ADVERTIMENT. L'accés als continguts d'aquesta tesi doctoral i la seva utilització ha de respectar els drets de la persona autora. Pot ser utilitzada per a consulta o estudi personal, així com en activitats o materials d'investigació i docència en els termes establerts a l'art. 32 del Text Refós de la Llei de Propietat Intel·lectual (RDL 1/1996). Per altres utilitzacions es requereix l'autorització prèvia i expressa de la persona autora. En qualsevol cas, en la utilització dels seus continguts caldrà indicar de forma clara el nom i cognoms de la persona autora i el títol de la tesi doctoral. No s'autoritza la seva reproducció o altres formes d'explotació efectuades amb finalitats de lucre ni la seva comunicació pública des d'un lloc aliè al servei TDX. Tampoc s'autoritza la presentació del seu contingut en una finestra o marc aliè a TDX (framing). Aquesta reserva de drets afecta tant als continguts de la tesi com als seus resums i índexs.

Este ítem aparece en la(s) siguiente(s) colección(ones)