Related papers: Free energy calculation of mechanically unstable b…
We investigate the dynamics of a gas of non-interacting particle-like soliton waves, demonstrating that phase transitions originate from their collective behavior. This is predicted by solving exactly the nonlinear equations and by…
Elastic constants and zone-boundary phonon frequencies of gold are calculated by total energy electronic structure methods to twofold compression. A generalized force constant model is used to interpolate throughout the Brillouin zone and…
The interfacial free energy is a central quantity in crystallization from the meta-stable melt. In suspensions of charged colloidal spheres, nucleation and growth kinetics can be accurately measured from optical experiments. In previous…
We study the critical behavior of the free energy and the thermodynamic Casimir force in a $L_\parallel^{d-1} \times L$ block geometry in $2<d<4$ dimensions with aspect ratio $\rho=L/L_\parallel$ above, at, and below $T_c$ on the basis of…
We present an \textit{ab initio} auxiliary field quantum Monte Carlo method for studying the electronic structure of molecules, solids, and model Hamiltonians at finite temperature. The algorithm marries the \textit{ab initio} phaseless…
Ensuring a satisfactory statistical convergence of anharmonic thermodynamic properties requires sampling of many atomic configurations, however the methods to obtain those necessarily produce correlated samples, thereby reducing the…
We discuss different free energies for materials in static electric and magnetic fields. We explain what the corresponding Hamiltonians are, and describe which choice gives rise to which result for the free energy change, dF, in the…
We have obtained an exact expression for the phase-space volume corresponding to a microcanonical ensemble of systems under center of mass, total linear and angular momenta conservation constraints, and arbitrary constraints on the…
The structural phase behaviors of pure zirconium metal under compressions up to $160$ GPa at room temperature are investigated from the perspective of ensemble theory where the partition function is solved by our recently proposed method…
Time scales associated with activated transitions between glassy metastable states of a free energy functional appropriate for a dense hard sphere system are calculated by using a new Monte Carlo method for the local density variables. We…
Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…
The phase diagram of ice is studied by a quasi-harmonic approximation. The free energy of all experimentally known ice phases has been calculated with the flexible q-TIP4P/F model of water. The only exception is the high pressure ice X, in…
In this work, I propose a statistical mechanical framework, for the evaluation of the free energy in molecular systems, by "deleting" all the molecules in a "single" step. The approach can be considered as the statistical mechanics…
We study the nonequilibrium dynamics of photoinduced phase transitions in charge ordered (CO) systems with a strong electron-lattice interaction and analyze the interplay between electrons, periodic lattice distortions, and a phonon thermal…
We describe a self-contained procedure to evaluate the free energy of liquid and solid phases of an alloy system. The free energy of a single-element solid phase is calculated with thermodynamic integration using the Einstein crystal as the…
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 study topology in Quantum Chromodynamics at high temperatures by means of lattice calculations. Simulations are performed with $N_f=2+1+1$ Wilson twisted mass fermions at maximal twist with physical quark masses, and temperatures…
At high dissipation levels, vortex motion in a superconducting film has been observed to become unstable at a certain critical vortex velocity v*. At substrate temperatures substantially below Tc, the observed behavior can be accounted for…
Under pressure cesium undergoes a transition from a high-pressure fcc phase (Cs-II) to a collapsed fcc phase (Cs-III) near 4.2GPa. At 4.4GPa there follows a transition to the tetragonal Cs-IV phase. In order to investigate the lattice…
Taking advantage of the advances in generative deep learning, particularly normalizing flow, a framework, called Boltzmann Generator, has recently been proposed for the purpose of generating equilibrium atomic configurations from the…