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Sequential computation is well understood but does not scale well with current technology. Within the next decade, systems will contain large numbers of processors with potentially thousands of processors per chip. Despite this, many…
Semi-empirical quantum chemical approaches are known to compromise accuracy for feasibility of calculations on huge molecules. However, the need for ultrafast calculations in interactive quantum mechanical studies, high-throughput virtual…
Computational quantum mechanics based molecular and materials design campaigns consume increasingly more high-performance compute resources, making improved job scheduling efficiency desirable in order to reduce carbon footprint or wasteful…
In almost all of the currently working circuits, especially in analog circuits implementing signal processing applications, basic arithmetic operations such as multiplication, addition, subtraction and division are performed on values which…
A set of rules is defined to systematically number the groups and the atoms of organic molecules and, particularly, of polypeptides in a modular manner. Supported by this numeration, a set of internal coordinates is defined. These…
Memcomputing is a novel non-Turing paradigm of computation that uses interacting memory cells (memprocessors for short) to store and process information on the same physical platform. It was recently proved mathematically that memcomputing…
Computational devices combining two or more different parts, one controlling the operation of the other, for example, derive their power from the interaction, in addition to the capabilities of the parts. Non-classical computation has…
The computation of triangular decompositions are based on two fundamental operations: polynomial GCDs modulo regular chains and regularity test modulo saturated ideals. We propose new algorithms for these core operations relying on modular…
Ensemble-based methods for data assimilation and emission inversions are a popular way to encode flow-dependency within the model error covariance. While most ensemble methods do not require the use of an adjoint model, the need to…
We describe a novel analogue algorithm that allows the simultaneous factorization of an exponential number of large integers with a polynomial number of experimental runs. It is the interference-induced periodicity of "factoring"…
Digital memcomputing machines (DMMs) are a class of computational machines designed to solve combinatorial optimization problems. A practical realization of DMMs can be accomplished via electrical circuits of highly non-linear,…
Modern computational chemistry has reached a stage at which massive exploration into chemical reaction space with unprecedented resolution with respect to the number of potentially relevant molecular structures has become possible. Various…
Memoryless computation is a novel means of computing any function of a set of registers by updating one register at a time while using no memory. We aim to emulate how computations are performed on modern cores, since they typically involve…
Error correction will add so much overhead to large quantum computations that we suspect the most efficient algorithms will use a classical co-processor to do as much work as possible. We present a method to offload portions of a quantum…
Accurately predicting response properties of molecules such as the dynamic polarizability and hyperpolarizability using quantum mechanics has been a long-standing challenge with widespread applications in material and drug design. Classical…
Incremental computation aims to compute more efficiently on changed input by reusing previously computed results. We give a high-level overview of works on incremental computation, and highlight the essence underlying all of them, which we…
Density functionals at the level of the Generalized Gradient Approximation (GGA) and a plane-wave basis set are widely used today to perform ab initio molecular dynamics (AIMD) simulations. Going up in the ladder of accuracy of density…
The most fundamental abstraction underlying all modern computers is the Turing Machine, that is if any modern computer can simulate a Turing Machine, an equivalence which is called Turing completeness, it is theoretically possible to…
High-fidelity simulations of mixing and combustion processes are generally computationally demanding and time-consuming, hindering their wide application in industrial design and optimization. The present study proposes parametric reduced…
Artificial magnetic molecules can contribute to progressing towards large scale quantum computation by: a) integrating multiple quantum resources and b) reducing the computational costs of some applications. Chemical design, guided by…