Related papers: Efficient evaluation of accuracy of molecular quan…

We study numerical methods for dissipative particle dynamics (DPD), which is a system of stochastic differential equations and a popular stochastic momentum-conserving thermostat for simulating complex hydrodynamic behavior at mesoscales.…

Quantum tomography is crucial for characterizing the quantum states of multipartite systems, but its practicality is often limited by the exponentially large dimension of the Hilbert space. Most existing approaches, such as compressed…

An efficient Path Integral Monte Carlo procedure is proposed to simulate the behavior of quantum many-body dissipative systems described within the framework of the influence functional. Thermodynamic observables are obtained by Monte Carlo…

We present a simple and accurate computational method, which facilitates ab-initio path-integral molecular dynamics simulations, where the quantum mechanical nature of the nuclei is explicitly taken into account, at essentially no…

A practical method utilising three-dimensional image pattern matching is proposed which, in principle, is capable of unambiguous determination of the types and positions of atoms in small molecules from defocus series collected at only a…

Quantum chemistry calculations such as the prediction of molecular properties and modeling of chemical reactions are a few of the critical areas where near-term quantum computers can showcase quantum advantage. We present a method to…

Modeling chemical reactions and complicated molecular systems has been proposed as the `killer application' of a future quantum computer. Accurate calculations of derivatives of molecular eigenenergies are essential towards this end,…

We discuss the steady-state electronic transport in solid-state and molecular devices in the quantum regime. The decimation technique allows a comprehensive description of the electronic structure. Such a method is used, in conjunction with…

Manipulating quantum systems undergoing non-Gaussian dynamics in a fast and accurate manner is becoming fundamental to many quantum applications. Here, we focus on classical and quantum protocols transferring a state across a double-well…

Several relevant aspects of quantum-field processes can be well described by semiclassical methods. In particular, the knowledge of non-trivial classical solutions of the field equations, and the thermal and quantum fluctuations around…

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…

Classical molecular dynamics simulations of hydrogen plasmas have been performed with emphasis on the analysis of equilibration process. Theoretical basis of simulation model as well as numerically relevant aspects -- such as the proper…

For a theoretical understanding of the reactivity of complex chemical systems, relative energies of stationary points on potential energy hypersurfaces need to be calculated to high accuracy. Due to the large number of intermediates present…

We show that optimal control of the electron dynamics is able to prepare molecular ground states, within chemical accuracy, with evolution times approaching the bounds imposed by quantum mechanics. We propose a specific parameterization of…

The simulation of large nonlinear dynamical systems, including systems generated by discretization of hyperbolic partial differential equations, can be computationally demanding. Such systems are important in both fluid and kinetic…

The engineering and control of devices at the quantum-mechanical level--such as those consisting of small numbers of atoms and photons--is a delicate business. The fundamental uncertainty that is inherently present at this scale manifests…

We discuss the dephasing induced by the internal classical chaotic motion in the absence of any external environment. To this end we consider a suitable extension of fidelity for mixed states which is measurable in a Ramsey interferometry…

While the treatment of chemically relevant systems containing hundreds or even thousands of electrons remains beyond the reach of quantum devices, the development of quantum-classical hybrid algorithms to resolve electronic correlation…

We introduce a framework for simulating quantum optics by decomposing the system into a finite rank (number of terms) superposition of coherent states. This allows us to define a resource theory, where linear optical operations are 'free'…

The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate that such algorithms can be applied to problems of chemical…