Related papers: Computing equilibrium free energies through a none…
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…
We propose a method that exploits sparse representation of potential energy surfaces (PES) on a polynomial basis set selected by compressed sensing. The method is useful for studies involving large numbers of PES evaluations, such as the…
We analyze a method for preparing low-entropy many-body states in isolated quantum optical systems of atoms, ions and molecules. Our approach is based upon shifting entropy between different regions of a system by spatially modulating the…
Sampling equilibrium ensembles of dense polymer mixtures is a paradigmatically hard problem in computational physics, even in lattice-based models. Here, we develop a formalism based on interacting binary tensors that allows for tackling…
The absolute free energy -- or partition function, equivalently -- of a molecule can be estimated computationally using a suitable reference system. Here, we demonstrate a practical method for staging such calculations by growing a molecule…
We use analytical calculations and event-driven molecular dynamics simulations to study a small number of hard sphere particles in a spherical cavity. The cavity is taken also as the thermal bath so that the system thermalizes by collisions…
We compute the quenched free energy in the Gaussian random matrix model by directly evaluating the matrix integral without using the replica trick. We find that the quenched free energy is a monotonic function of the temperature and the…
This paper presents a novel methodology for fast simulation and analysis of transient heat transfer. The proposed methodology is suitable for real-time applications owing to (i) establishing the solution method from the viewpoint of…
Integrated tempering sampling (ITS) method is an approach to enhance the sampling over a broad range of energies and temperatures in computer simulations. In this paper, a new version of integrated tempering sampling method is proposed. In…
By combining the Baeriswyl wavefunction with equilibrium and time-dependent variational principles, we develop a non-equilibrium formalism to study quantum quenches for two dimensional spinless fermions with nearest-neighbour hopping and…
An overall objective of energy efficiency in the built environment is to improve building and systems performances in terms of durability, comfort and economics. In order to predict, improve and meet a certain set of performance…
Understanding microstructural evolution under extreme thermal conditions is essential for advancing metal additive manufacturing (AM). This work demonstrates the feasibility of employing micro-electro-mechanical system (MEMS) heating…
In the present work, we present a hybrid quantum-classical workflow aimed at improving the accuracy of alchemical free energy (AFE) predictions by incorporating configuration interaction (CI) simulations using the book-ending correction…
For the calculation of complex neutral/ionized gas phase chemical equilibria, we present a semi-analytical versatile and efficient computer program, called FastChem. The applied method is based on the solution of a system of coupled…
We adapted existing polymer growth strategies for equilibrium sampling of peptides described by modern atomistic forcefields with implicit solvent. The main novel feature of our approach is the use of pre-calculated statistical libraries of…
Algorithms for simulating complex physical systems or solving difficult optimization problems often resort to an annealing process. Rather than simulating the system at the temperature of interest, an annealing algorithm starts at a…
Numerical homogenization for mechanical multiscale modeling by means of the finite element method (FEM) is an elegant way of obtaining structure-property relations, if the behavior of the constituents of the lower scale is well understood.…
Using tensor network methods, we simulate the real-time evolution of the lattice Thirring model quenched out of equilibrium in both the critical and massive phases and study the appearance of dynamical quantum phase transitions, as…
We study nonequilibrium steady states (NESSs) in the weakly-coupled XXZ model in contact with two heat baths at different temperatures. We show that the density matrix can be represented using only projection operators specified by the…
Precise temperature measurements on systems of few ultracold atoms is of paramount importance in quantum technologies, but can be very resource-intensive. Here, we put forward an adaptive Bayesian framework that substantially boosts the…