Related papers: Efficient sampling in complex materials at finite …
The phenomenon of Hilbert space fragmentation, whereby dynamical constraints fragment Hilbert space into many disconnected sectors, provides a simple mechanism by which thermalization can be arrested. However, little is known about how…
We study thermodynamic processes in contact with a heat bath that may have an arbitrary time-varying periodic temperature profile. Within the framework of stochastic thermodynamics, and for models of thermo-dynamic engines in the idealized…
Thermodynamic properties can be in principle derived from the partition function, which, in many-atom systems, is hard to evaluate as it involves a sum on the accessible microscopic states. Recently, the partition function has been computed…
We introduce an extension to the Weighted Ensemble (WE) path sampling method to restrict sampling to a one dimensional path through a high dimensional phase space. Our method, which is based on the finite-temperature string method, permits…
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…
We make the case for studying the complexity of approximately simulating (sampling) quantum systems for reasons beyond that of quantum computational supremacy, such as diagnosing phase transitions. We consider the sampling complexity as a…
We study finite-temperature properties of strongly correlated fermions in two-dimensional optical lattices by means of numerical linked cluster expansions, a computational technique that allows one to obtain exact results in the…
In deep active learning, it is especially important to choose multiple examples to markup at each step to work efficiently, especially on large datasets. At the same time, existing solutions to this problem in the Bayesian setup, such as…
The Milestoning algorithm created by Ron Elber et al. is a method for determining the time scale of processes too complex to be studied using brute force simulation methods. The fundamental objects implemented in the Milestoning algorithm…
In biomolecular systems (especially all-atom models) with many degrees of freedom such as proteins and nucleic acids, there exist an astronomically large number of local-minimum-energy states. Conventional simulations in the canonical…
We introduce a new sampling algorithm, the equi-energy sampler, for efficient statistical sampling and estimation. Complementary to the widely used temperature-domain methods, the equi-energy sampler, utilizing the temperature--energy…
We present a multi-scale approach to efficiently embed an ab initio correlated chemical fragment described by its energy-weighted density matrices, and entangled with a wider mean-field many-electron system. This approach, first presented…
In any domain involving some stressed solids, that is, from seismology to general engineering, the strength of matter is a paramount feature to understand. We here discuss the ability of a simple thermally activated sub-critical model, that…
A method for studying the qualitative dynamical properties of abstract computing machines based on the approximation of their program-size complexity using a general lossless compression algorithm is presented. It is shown that the…
We present a sampling-based approach to reasoning about the caging-based manipulation of rigid and a simplified class of deformable 3D objects subject to energy constraints. Towards this end, we propose the notion of soft fixtures extending…
An analytical method to compute thermodynamic properties of a given Hamiltonian system is proposed. This method combines ideas of both dynamical systems and ensemble approaches to thermodynamics, providing de facto a possible alternative to…
A small quantum absorption refrigerator, consisting of three qubits, is discussed in the transient regime. We discuss time scales for coherent dynamics, damping, and approach to the steady state, and we study cooling and entanglement. We…
Thermal boundary conditions has played an increasingly important role in revealing the nature of short-range spin glasses and is likely to be relevant also for other disordered systems. Diffusion method initializing each replica with a…
In this paper, we investigate the use of variational quantum algorithms for simulating the thermodynamic properties of dinuclear metal complexes. Our study highlights the potential of quantum computing to transform advanced simulations and…
We propose an efficient novel path sampling-based framework designed to accelerate the investigation of rare events in complex molecular systems. A key innovation is the shift from sampling restricted path ensemble distributions, as in…