Related papers: Large-scale electronic structure calculation and i…
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…
We describe a way to obtain a two-dimensional quasiperiodic tiling with eight-fold symmetry using cold atoms. A series of such optical tilings, related by scale transformations, is obtained for a series of specific values of the chemical…
The simulation of complex quantum systems on a quantum computer is studied, taking the kicked Harper model as an example. This well-studied system has a rich variety of dynamical behavior depending on parameters, displays interesting…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
We have developed an application and implemented parallel algorithms in order to provide a computational framework suitable for massively parallel supercomputers to study the unitary dynamics of quantum systems. We use renowned parallel…
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…
A direct numerical simulation of the three-dimensional elektrokinetic instability near a charge selective surface (electric membrane, electrode, or system of micro-/nanochannels) is carried out and analyzed. A special finite-difference…
We analyze the electronic structure of atoms in the first, second and third periods using the electronic kinetic energy density and stress tensor density, which are local quantities motivated by quantum field theoretic consideration,…
This review gives a survey of numerical algorithms and software to simulate quantum computers.It covers the basic concepts of quantum computation and quantum algorithms and includes a few examples that illustrate the use of simulation…
We present a set of efficient techniques in first-principles electronic-structure calculations utilizing the real-space finite-difference method. These techniques greatly reduce the overhead for performing integrals that involve…
We present a method to determine the equilibrium geometry of large atomistic systems with linear scaling. It is based on a separate treatment of long and short wavelength components of the forces. While the rapidly varying part is handled…
Total energy electronic structure calculations, based on density functional theory or on the more empirical tight binding approach, are generally believed to scale as the cube of the number of electrons. By using the localisaton property of…
In this review we give a brief overview of quantum simulation as applied to the study of complex systems. In particular, we cover the basic ideas of quantum simulation, neuromorphic computation, the Sachdev-Ye-Kitaev model, as well as…
We have applied the Finite Element Method to the self-consistent electronic structure calculations of molecules and solids for the first time. In this approach all the calculations are performed in "real space" and the use of non-uniform…
Quantum computers have the potential to efficiently simulate large-scale quantum systems for which classical approaches are bound to fail. Even though several existing quantum devices now feature total qubit numbers of more than one…
A multiscale approach was adopted for the calculation of confined states in self-assembled semiconductor quantum dots (QDs). While results close to experimental data have been obtained with a combination of atomistic strain and…
We explore the preparation of specific nuclear states on gate-based quantum hardware using variational algorithms. Large scale classical diagonalization of the nuclear shell model have reached sizes of $10^9 - 10^{10}$ basis states, but are…
Quantum computers promise to revolutionise electronic simulations by overcoming the exponential scaling of many-electron problems. While electronic wave functions can be represented using a product of fermionic unitary operators, shallow…
We review recent suggestions to quantum simulate scalar electrodynamics (the lattice Abelian Higgs model) in $1+1$ dimensions with rectangular arrays of Rydberg atoms. We show that platforms made publicly available recently allow empirical…
Using quantum systems to efficiently solve quantum chemistry problems is one of the long-sought applications of near-future quantum technologies. In a recent work, ultra-cold fermionic atoms have been proposed for these purposes by showing…