Related papers: Nonequilibrium free-energy calculation of phase-bo…
Jarzynski's equality [1] allows us to investigate free energy landscapes (FELs) by constructing distributions of work performed on a system from an initial ensemble of states to final states. This work is experimentally measured by…
This study proposes a new method for predicting the crystal-melt interfacial free energy ($\gamma$) using the Ginzburg-Landau (GL) model, enhanced by atomistic simulation data for more accurate density wave profiles. The analysis focuses on…
Line-intensity mapping (LIM) is an emerging cosmological technique that traces large-scale structure through the integrated spectral-line emission of unresolved sources. Reconstructing unbiased sky maps requires careful joint treatment of…
Lattice-switch Monte Carlo (LSMC) is a method for evaluating the free energy between two given solid phases. LSMC is a general method, being applicable to a wide range of problems and interatomic potentials. Furthermore it is extremely…
We consider off-equilibrium dynamics at the critical temperature in a class of glassy system. The off-equilibrium correlation and response functions obey a precise scaling form in the aging regime. The structure of the {\it equilibrium}…
We present a method for the direct evaluation of the difference between the free energies of two crystalline structures, of different symmetry. The method rests on a Monte Carlo procedure which allows one to sample along a path, through…
In this work we demonstrate the use of adapted classical phase retrieval algorithms to perform control-free quantum phase estimation. We eliminate the costly controlled time evolution and Hadamard test commonly required to access the…
The basic elements of the mathematical theory of states of thermal equilibrium of infinite systems of quantum anharmonic oscillators (quantum crystals) are outlined. The main concept of this theory is to describe the states of finite…
This work introduces ChemPlasKin, a freely accessible solver optimized for zero-dimensional (0D) simulations of chemical kinetics of neutral gas in non-equilibrium plasma environments. By integrating the electron Boltzmann equation solver,…
Multi-scale computer simulations combine the computationally efficient classical algorithms with more expensive but also more accurate ab-initio quantum mechanical algorithms. This work describes one implementation of multi-scale…
The Casimir effect at finite temperature is investigated for a dilute dielectric ball; i.e., the relevant internal and free energies are calculated. The starting point in this study is a rigorous general expression for the internal energy…
The emergence of the chimera state as counterintuitive spatial coexistence of synchronous and asynchronous regimes is addressed here in a continuum chemical oscillator system by implementing a relevant complex Ginzburg-Landau equation with…
The standard Potts model is investigated in the framework of nonextensive statistical mechanics. We performed Monte Carlo simulations on two-dimensional lattices with linear sizes ranging from 16 to 64 using the Metropolis algorithm, where…
Finite-temperature, grand-canonical computations based on field theory are widely applied in areas including condensed matter physics, ultracold atomic gas systems, and lattice gauge theory. However, these calculations have computational…
We introduce a non-linear differential flow equation for density matrices that provides a monotonic decrease of the free energy and reaches a fixed point at the Gibbs thermal state. We use this equation to build a variational approach for…
Accurate prediction of aerothermal loads in hypersonic flows is critical yet challenging due to the coupling of Shock-Wave/Boundary-Layer Interactions (SBLI) and thermal non-equilibrium. This work presents the development of a…
The dissipative quantum system is studied using the Thirring model with a boundary mass. At the critical point where the Thirring coupling vanishes, the theory reduces to a free fermion theory with a boundary mass. We construct boundary…
We use the single-cluster Monte Carlo update algorithm to simulate the three-dimensional classical Heisenberg model in the critical region on simple cubic lattices of size $L^3$ with $L=12, 16, 20, 24, 32, 40$, and $48$. By means of…
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 provide an extension of a recent approach to study non-equilibrium thermodynamics [Phys. Rev. E 81, 051130 (2010), to be denoted by I in this work] to inhomogeneous systems by considering the latter to be composed of quasi-independent…