Related papers: Incorporating Gibbs free energy into interatomic p…
Fermionic atoms in a large-scale, homogeneous optical lattice provide an ideal quantum simulator for investigating the fermionic Hubbard model, yet achieving this remains challenging. Here, by developing a hybrid potential that integrates a…
Embedding calculations that find approximate solutions to the Schr\"{o}dinger equation for large molecules and realistic solids are performed commonly in a three step procedure involving (i) construction of a model system with effective…
Enhanced sampling and free energy calculation algorithms of the Thermodynamic Integration family (such as the Adaptive Biasing Force method, ABF) are not based on the direct computation of a free energy surface, but rather of its gradient.…
In this report, we explore the use of a quantum optimization algorithm for obtaining low energy conformations of protein models. We discuss mappings between protein models and optimization variables, which are in turn mapped to a system of…
We study the thermodynamic formalism of systems where the potential depends randomly on an exterior system. We define the {\em pressure out of equilibrium} for such a family of potentials, and prove a corresponding variational principle. We…
While recent advances have established efficient quantum algorithms for preparing Gibbs states of finite-dimensional systems, comparable complexity results for bosonic and other infinite-dimensional models remain unexplored. We introduce…
We derive the quantum Fisher information for entropy estimation in a Gibbs state and show that it equals the inverse of the heat capacity, which is dual to the temperature Fisher information given by the heat capacity divided by the square…
The thermodynamic properties: specific heat, entropy, spin susceptibility $\chi_s$ and charge susceptibility $\chi_c$ are studied as a function of temperature and doping within the two-dimensional Hubbard model with various $U/t=4 - 12$.…
Preparation of Gibbs distributions is an important task for quantum computation. It is a necessary first step in some types of quantum simulations and further is essential for quantum algorithms such as quantum Boltzmann training. Despite…
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…
We present a simulation protocol that allows for efficient sampling of the degrees of freedom of a solute in explicit solvent. The protocol involves using a non-equilibrium umbrella sampling method, in this case the recently developed…
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…
To study temperature dependent elastic constants, a new computational method is proposed by combining continuum elasticity theory and first principles calculations. A Gibbs free energy function with one variable with respect to strain at…
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…
In this work, we study different quantum thermodynamic functions (QTFs) of a cold atom subjected to an artificial non-Abelian uniform magnetic field and linearly coupled to a quantum heat bath through either usual coordinate-coordinate…
We consider the random point processes on a measure space X defined by the Gibbs measures associated to a given sequence of N-particle Hamiltonians H^{(N)}. Inspired by the method of Messer-Spohn for proving concentration properties for the…
A theory for thermodynamic induction (TI) under isothermal conditions is presented. This includes a treatment of the Helmholtz free energy budget available for a gate variable to utilize towards aiding another variable's approach towards…
The quest to develop a general framework for thermodynamics, suitable for the regime of strong coupling and correlations between subsystems of an autonomous quantum "universe," has entailed diverging definitions for basic quantities,…
Extending our previous work \cite{filinov-etal.jpa03ik} we present a detailed discussion of accuracy and practical applications of finite-temperature pseudopotentials for two-component Coulomb systems. Different pseudopotentials are…
Warm dense matter is a highly energetic phase characterized by strong correlations, thermal effects, and quantum effects of electrons. Thermal density functional theory is commonly used in simulations of this challenging phase, driving the…