Related papers: Quantum Algorithm for Estimating Gibbs Free Energy…
We present quantum algorithms for solving two problems regarding stochastic processes. The first algorithm prepares the thermal Gibbs state of a quantum system and runs in time almost linear in $\sqrt{N \beta/{\cal Z}}$ and polynomial in…
Vibrational entropy plays a central role in determining phase stability and temperature dependent behavior in materials, yet its calculation from first-principles phonon methods remains computationally demanding. In this work, we combine…
While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular…
Quantum thermodynamics has emerged as a central field for understanding how energy conversion processes occur in microscopic systems. In these systems, effects such as coherence, entanglement, and non-Markovianity play key roles. In this…
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…
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…
To understand the chemical properties of molecules, it is often important to study derivatives of energies with respect to nuclear coordinates or external fields. Quantum algorithms for computing energy derivatives have been proposed, but…
The proper definition of entropy is fundamental to the relationship between statistical mechanics and thermodynamics. It also plays a major role in the recent debate about the validity of the concept of negative temperature. In this paper,…
Algorithmic entropy can be seen as a special case of entropy as studied in statistical mechanics. This viewpoint allows us to apply many techniques developed for use in thermodynamics to the subject of algorithmic information theory. In…
The problem of simulating the thermal behavior of quantum systems remains a central open challenge in quantum computing. Unlike well-established quantum algorithms for unitary dynamics, \emph{provably efficient} algorithms for preparing…
The vibrational entropy of a solid at finite temperature is investigated from the perspective of information theory. Ab initio molecular dynamics (AIMD) simulations generate ensembles of atomic configurations at finite temperature from…
Deriving the laws of thermodynamics from a microscopic picture is a central quest of statistical mechanics. This tutorial focuses on the derivation of the first and second law for closed and open quantum systems far from equilibrium, where…
A convenient model for estimating the total entropy ({\Sigma}Si) of atmospheric gases based on physical action is proposed. This realistic approach is fully consistent with statistical mechanics, but uses the properties of translational,…
Entropy and free-energy estimation are key in thermodynamic characterization of simulated systems ranging from spin models through polymers, colloids, protein structure, and drug-design. Current techniques suffer from being model specific,…
Building upon work by Matsumoto, we show that the quantum relative entropy with full-rank second argument is determined by four simple axioms: i) Continuity in the first argument, ii) the validity of the data-processing inequality, iii)…
This work presents a general unifying theoretical framework for quantum non-equilibrium systems. It is based on a re-statement of the dynamical problem as one of inferring the distribution of collision events that move a system toward…
Entropy measures quantify the amount of information and correlation present in a quantum system. In practice, when the quantum state is unknown and only copies thereof are available, one must resort to the estimation of such entropy…
We applied an efficient methodology to separate vibrational and configurational entropies in bulk metallic glasses by means of molecular dynamics simulation based on a combination of non-equilibrium adiabatic switching and reversible…
Analytic continuation of numerical data obtained in imaginary time or frequency has become an essential part of many branches of quantum computational physics. It is, however, an ill-conditioned procedure and thus a hard numerical problem.…
We develop a quantum algorithm for estimating the free energy as well as the total Gibbs state of interacting quantum Coulomb gases and molecular systems in dimensions $d \in \{2,3\}$ at finite temperature. These systems lie beyond the…