Related papers: Sampling dependent systematic errors in effective …
Symplectic numerical methods have become a widely-used choice for the accurate simulation of Hamiltonian systems in various fields, including celestial mechanics, molecular dynamics and robotics. Even though their characteristics are…
We introduce a temperature-dependent parameterization in the modified embedded-atom method and combine it with molecular dynamics to simulate the diverse physical properties of the \delta - and \epsilon - phases of elemental plutonium. The…
We use molecular dynamics simulations to study the dynamics of an ensemble of interacting self-propelled semi-flexible polymers in contact with a thermal bath. Our intention is to model complex systems of biological interest. We find that…
The wave property of phonons is employed to explore the thermal transport across a finite periodic array of nano-scatterers such as circular and triangular holes. As thermal phonons are generated in all directions, we study their…
This study proposes a high-order multi-scale method tailored for time-dependent nonlinear thermo-electro-mechanical coupling problems of composite structures with highly spatial heterogeneity, which incorporate temperature-dependent…
We formulate theoretical modeling approaches and develop practical computational simulation methods for investigating the non-equilibrium statistical mechanics of fluid interfaces with passive and active immersed particles. Our approaches…
A simple model based on atom-atom potential has been used to calculate various bulk, structural and thermodynamic properties of pure C_{60} solid by including implicit anharmonicity. The pressure and temperature dependent properties such as…
The temperature dependent effective potential (TDEP) method is generalized beyond pair interactions. The second and third order force constants are determined consistently from ab initio molecular dynamics simulations at finite temperature.…
Solid-state high-harmonic spectroscopy allows the study of strongly driven ultrafast electron dynamics. Microscopically, high harmonics are generated by strong-laser-field acceleration of electron-hole pairs through the lattice. At finite…
We formulate a first-principle scheme for structural optimization at finite temperature ($T$) based on the self-consistent phonon (SCP) theory, which accurately takes into account the effect of strong phonon anharmonicity. The…
Through the integration of the power spectral density, we obtain temperature profiles of both multi-segment harmonic and anharmonic systems, showing the presence of an anomalous negative temperature gradient inside the interfacial segment.…
An effective field theory approach is developed for calculating the thermodynamic properties of a field theory at high temperature $T$ and weak coupling $g$. The effective theory is the 3-dimensional field theory obtained by dimensional…
Generative models have advanced significantly in sampling material systems with continuous variables, such as atomistic structures. However, their application to discrete variables, like atom types or spin states, remains underexplored. In…
Atomistic simulations of thermodynamic properties of magnetic materials rely on an accurate modelling of magnetic interactions and an efficient sampling of the high-dimensional spin space. Recent years have seen significant progress with a…
Finding the consequences of symmetry for open system quantum dynamics is a problem with broad applications, including describing thermal relaxation, deriving quantum limits on the performance of amplifiers, and exploring quantum metrology…
Obtaining the free energy of large molecules from quantum mechanical energy functions is a longstanding challenge. We describe a method that allows us to estimate, at the quantum mechanical level, the harmonic contributions to the…
We report the development of a forcefield capable of reproducing accurate lattice dynamics of metal-organic frameworks. Phonon spectra, thermodynamic and mechanical properties, such as free energies, heat capacities and bulk moduli, are…
We investigate the matching between (1+1)-dimensional nonlinear field theories coupled to an external stochastic environment and their lattice simulations. In particular, we focus on how to obtain numerical results which are lattice-spacing…
We provide a method for calculating anharmonic lattice dynamics, by building a surrogate model based on Gaussian Processes (GPs). Due to the underlying Gaussian form of a GP, the model is infinitely differentiable. This allows us to train…
In this thesis we examine methodologies for determining free energy differences (FEDs) of phases via Monte Carlo simulation. We identify and address three generic issues that arise in FED calculations; the choice of representation, the…