Related papers: Multiscale simulations in simple metals: a density…

The new method of multivariate data analysis based on the complements of classical probability distribution to quantum state and Schmidt decomposition is presented. We considered Schmidt formalism application to problems of statistical…

In a digital quantum simulator, basic two-qubit interactions are manipulated by means of fast local control operations to establish a desired target Hamiltonian. Here we consider a quantum simulator based on logical systems, i.e. where…

We review and extend, in a self-contained way, the mathematical foundations of numerical simulation methods that are based on the use of random states. The power and versatility of this simulation technology is illustrated by calculations…

Quantum simulation algorithms often require numerous ancilla qubits and deep circuits, prohibitive for near-term hardware. We introduce a framework for simulating quantum channels using ensembles of low-depth circuits in place of many-qubit…

Quantum simulators, in which well controlled quantum systems are used to reproduce the dynamics of less understood ones, have the potential to explore physics that is inaccessible to modeling with classical computers. However, checking the…

In this paper we will present an ongoing project which aims to use model theory as a suitable mathematical setting for studying the formalism of quantum mechanics. We will argue that this approach provides a geometric semantics for such…

Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…

As a complementary tool to laboratory experiments, discrete numerical simulation, applied to granular materials, provides valuable information on the grain and contact scale microstructure, thereby enabling one to better understand the…

We present a general scheme for performing a simulation of the dynamics of one quantum system using another. This scheme is used to experimentally simulate the dynamics of truncated quantum harmonic and anharmonic oscillators using nuclear…

Quantum simulation - the use of one quantum system to simulate a less controllable one - may provide an understanding of the many quantum systems which cannot be modeled using classical computers. Impressive progress on control and…

We provide an overview of a canonical formalism that describes mixed quantum-classical systems in terms of statistical ensembles on configuration space, and discuss applications to measurement theory. It is shown that the formalism allows a…

In this chapter, we discuss recent advances and new opportunities through methods of machine learning for the field of classical density functional theory, dealing with the equilibrium properties of thermal nano- and micro-particle systems…

We present a computational approach for electronically correlated metallic surfaces and interfaces, which combines Density Functional and Dynamical Mean Field Theory using a multi-orbital perturbative solver for the many-body problem. Our…

A numerical method is presented for first-principle simulations of charged colloidal dispersions in electrolyte solutions. Utilizing a smoothed profile for colloid-solvent boundaries, efficient mesoscopic simulations are enabled for…

A theoretical scheme for the treatment of an open molecular system with electrons and nuclei is proposed. The idea is based on the Grand Canonical description of a quantum region embedded in a classical reservoir of molecules. Electronic…

Transition metal complexes for photochemical applications often feature a high density of electron-vibrational states characterized by nonadiabatic and spin-orbit couplings. Overall, the dynamics after photoexcitation is shaped by rapid…

We present a cluster-based density-functional approach to model charge transport through molecular and atomic contacts. The electronic structure of the contacts is determined in the framework of density functional theory, and the parameters…

A quantum system at equilibrium is represented by a corresponding classical system, chosen to reproduce thermodynamic and structural properties. The motivation is to allow application of classical strong coupling theories and molecular…

After the emergence of quantum mechanics and realising its need for an accurate understanding of physical systems, numerical methods were being used to undergo quantum mechanical treatment. With increasing system correlations and size,…

We propose a computationally efficient method to solve the dynamics of operators of bosonic quantum systems coupled to their environments. The method maps the operator under interest to a set of complex-valued functions, and its adjoint…