Related papers: Temperature Integration: an efficient procedure fo…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
We propose a new method for computing the temperature dependence of the heat capacity in complex molecular systems. The proposed scheme is based on the use of the Langevin equation with low frequency color noise. We obtain the temperature…
We demonstrate a new method to directly manipulate the state of individual two-level systems (TLS) in phase qubits. It allows one to characterize the coherence properties of TLS using standard microwave pulse sequences, while the qubit is…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
Transition to thermal equilibrium in a uniformly heated two-dimensional harmonic triangular lattice with nearest neighbor interactions is investigated. Initial conditions, typical for molecular dynamics simulations, are considered.…
For astrophysical reacting flows, operator splitting is commonly used to couple hydrodynamics and reactions. Each process operates independent of one another, but by staggering the updates in a symmetric fashion (via Strang splitting)…
The Z method is a popular atomistic simulation method for determining the melting temperature where a sequence of molecular dynamics runs are carried out to target the lowest system energy where the solid always melts. Homogeneous melting…
A Trotter-Suzuki mapping is used to calculate the finite-temperature properties of the one-dimensional supersymmetric $t-J$ model. This approach allows for the exact calculation of various thermodynamical properties by means of the quantum…
Lattice dynamical methods used to predict phase transformations in crystals typically deal with harmonic phonon spectra and are therefore not applicable in important situations where one of the competing crystal structures is unstable in…
The thermalization of an isolated quantum system is described by quantum mechanics and thermodynamics, while these two subjects are still not fully consistent with each other. This leaves a less-explored region where both quantum and…
Excess contributions to the free energy due to interfaces occur for many problems encountered in the statistical physics of condensed matter when coexistence between different phases is possible (e.g. wetting phenomena, nucleation, crystal…
Correlated systems at both zero and nonzero temperature are treated here from a novel angle using a functional method. This functional method is an extension of the usual effective potential method. Here, however the effective action is…
A mayor problem that arises in the computation of stellar atmosphere models is the self consistent determination of the temperature distribution via the constraint of energy conservation. The energy balance includes the gains due to the…
We develop a methodology for the calculation of surface free energies based on the probability distribution of a wandering interface. Using a simple extension of the NpT sampling, we allow the interface area to randomly probe the available…
Temperature is a major source of inaccuracy in high-sensitivity accelerometers and gravimeters. Active thermal control systems require power and may not be ideal in some contexts such as airborne or spaceborne applications. We propose a…
Temperature inversions occur in nature, e.g., in the solar corona and in interstellar molecular clouds: somewhat counterintuitively, denser parts of the system are colder than dilute ones. We propose a simple and appealing way to…
We perform a quantitative analysis of the cooling dynamics of three-level atomic systems interacting with two distinct lasers. Employing sparse-matrix techniques, we find numerical solutions to the fully quantized master equation in steady…
By combining different ideas, a general and efficient protocol to deal with discontinuous phase transitions at low temperatures is proposed. For small $T$'s, it is possible to derive a generic analytic expression for appropriate order…
We consider the thermodynamic properties of systems in contact with an information source and focus on the consequences of energetic cost associated with the exchange of information. To this end we introduce the model of a thermal tape and…
Intermediate level waste containers are used for the storage of an assortment of radioactive waste. This waste is heat-generating and needs monitoring and so this work was undertaken to determine whether the mean internal container…