相关论文: Accuracy of computation of crystalline defects at …
Accurately evaluating finite-temperature properties of quantum many-body systems remains a central challenge. Many existing quantum approaches typically require thermal-state preparation at each target temperature, making low-temperature…
We consider a system of classical particles confined in a box $\Lambda\subset\mathbb{R}^d$ with zero boundary conditions interacting via a stable and regular pair potential. Based on the validity of the cluster expansion for the canonical…
Precise thermometry is of wide importance in science and technology in general and in quantum systems in particular. Here, we investigate fundamental precision limits for thermometry on cold quantum systems, taking into account constraints…
At zero temperature coupled cluster theory is widely used to predict total energies, ground state expectation values and even excited states for molecules and extended systems. Generalizations to finite temperature exist, however, they are…
Point defects have a strong influence on the physical properties of materials, often dominating the electronic and optical behavior in semiconductors and insulators. The simulation and analysis of point defects is therefore crucial for…
We assess precision thermometry for an arbitrary single quantum system. For a $d$-dimensional harmonic system we show that the gap sets a single temperature that can be optimally estimated. Furthermore, we establish a simple linear…
Crystal defect statistics is developed by minimizing the Gibbs free energy of defect formation, which is commonly converted to a crystallite size-independent equation by applying Stirling's approximation. Solutions of this equation forecast…
Quantum thermometry refers to the study of measuring ultra-low temperatures in quantum systems. The precision of such a quantum thermometer is limited by the degree to which temperature can be estimated by quantum measurements. More…
We propose an extrapolation technique that allows accuracy improvement of the discrete dipole approximation computations. The performance of this technique was studied empirically based on extensive simulations for 5 test cases using many…
Point defects dictate the properties of many functional materials. The standard approach to modelling the thermodynamics of defects relies on a static description, where the change in Gibbs free energy is approximated by the internal…
We develop a rigorous error analysis for coarse-graining of defect-formation free energy. For a one-dimensional constrained atomistic system, we establish the thermodynamic limit of the defect-formation free energy and obtain explicitly the…
Crystalline materials exhibit long-range elastic fields due to the presence of defects, leading to significant domain size effects in atomistic simulations. A rigorous far-field expansion of these long-range fields identifies low-rank…
We develop a rigorous framework for modelling the geometry equilibration of crystalline defects. We formulate the equilibration of crystal defects as a variational problems on a discrete energy space and establish qualitatively sharp…
We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant…
We consider atomistic geometry relaxation in the context of linear tight binding models for point defects. A limiting model as Fermi-temperature is sent to zero is formulated, and an exponential rate of convergence for the nuclei…
In this paper, we study numerical approximations of the ground states in finite temperature density functional theory. We formulate the problem with respect to the density matrices and justify the convergence of the finite dimensional…
We investigate the theory of thermodynamic formalism from the perspective of computable analysis, with a special focus on the computability of equilibrium states. Specifically, we develop two complementary general approaches to verify the…
Imperfections in correlated materials can alter their ground state as well as finite-temperature properties in significant ways. Here, we develop a method based on numerical linked-cluster expansions for calculating exact finite-temperature…
We study the problem of continuum percolation in infinite volume Gibbs measures for particles with an attractive pair potential, with a focus on low temperatures (large $\beta$). The main results are bounds on percolation thresholds…
We report on random errors in kinetic temperature measurements due to finite spatial resolution in particle tracking velocimetry. Using simulated data, we isolate the error caused by finite spatial resolution from other sources of…