相关论文: Chemical mass-action systems as analog computers: …

Demonstrating quantum advantage has been a pressing challenge in the field. Most claimed quantum speedups rely on a subroutine in which classical information can be accessed in a coherent quantum manner, which imposes a crucial constraint…

A new model for mechanical computing is demonstrated that requires only two basic parts: links and rotary joints. These basic parts are combined into two main higher level structures: locks and balances, which suffice to create all…

Construction of explicit quantum circuits follows the notion of the "standard circuit model" introduced in the solid and profound analysis of elementary gates providing quantum computation. Nevertheless the model is not always optimal (e.g.…

We discuss quantum algorithms that calculate numerical integrals and descriptive statistics of stochastic processes. With either of two distinct approaches, one obtains an exponential speed increase in comparison to the fastest known…

The Turing completeness of continuous Chemical Reaction Networks (CRNs) states that any computable real function can be computed by a continuous CRN on a finite set of molecular species, possibly restricted to elementary reactions, i.e.…

Digital Memcomputing machines (DMMs) are dynamical systems with memory (time non-locality) that have been designed to solve combinatorial optimization problems. Their corresponding ordinary differential equations depend on a few…

Stochastic multi-scale modeling and simulation for nonlinear thermo-mechanical problems of composite materials with complicated random microstructures remains a challenging issue. In this paper, we develop a novel statistical higher-order…

Numerous reports claim that quantum advantage, which should emerge as a direct consequence of the advent of quantum computers, will herald a new era of chemical research because it will enable scientists to perform the kinds of quantum…

A key challenge of quantum programming is uncomputation: the reversible deallocation of qubits. And while there has been much recent progress on automating uncomputation, state-of-the-art methods are insufficient for handling today's…

It is standard in chemistry to represent a sequence of reactions by a single overall reaction, often called a complex reaction in contrast to an elementary reaction. Photosynthesis $6 \text{CO}_2+6 \text{H}_2\text{O} \to \…

Nowadays integration of mass matrix components in the element domain is performed using various numerical integration schemes, each one possess different level of accuracy, alters in number of integration (Gauss) points and requires…

We propose a new parallel framework for fast computation of inverse and forward dynamics of articulated robots based on prefix sums (scans). We re-investigate the well-known recursive Newton-Euler formulation of robot dynamics and show that…

These course notes are about computing modular forms and some of their arithmetic properties. Their aim is to explain and prove the modular symbols algorithm in as elementary and as explicit terms as possible, and to enable the devoted…

Accurate quantum chemical calculations are critical for understanding molecular properties, yet their computational cost remains a major challenge. Full Configuration Interaction (FCI) provides exact solutions but is prohibitively expensive…

Quantum computers require quantum arithmetic. We provide an explicit construction of quantum networks effecting basic arithmetic operations: from addition to modular exponentiation. Quantum modular exponentiation seems to be the most…

Multiple time-scale algorithms exploit the natural separation of time-scales in chemical systems to greatly accelerate the efficiency of molecular dynamics simulations. Although the utility of these methods in systems where the interactions…

We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quantum devices. We also propose a mixed-basis BE scheme that…

Collective behavior where a set of elements interact and generate effects that are beyond the reach of the individual non interacting elements, are always of great interest in physics. Quantum collective effects that have no classical…

We propose a general method for constructing system-dependent basis functions for correlated quantum chemical calculations. Our construction combines features from several traditional approaches: plane waves, localized basis functions, and…

Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…