相关论文: An O(N) quasi-Ewald splitting method for nanoconfi…
The performance of quantum algorithms for eigenvalue problems, such as computing Hamiltonian spectra, depends strongly on the overlap of the initial wavefunction and the target eigenvector. In a basis of Slater determinants, the…
A system of ${N_{osc}}$ charged oscillators interacting with the electromagnetic field, spatially confined in a 3D lattice of sub-wavelength dimension, can condense into a superradiant coherent state if appropriate density and frequency…
Determining the 3D structures of biological molecules is a key problem for both biology and medicine. Electron Cryomicroscopy (Cryo-EM) is a promising technique for structure estimation which relies heavily on computational methods to…
Numerical methods in spin-foam models have significantly advanced in the last few years, yet challenges remain in efficiently extracting results for amplitudes with many quantum degrees of freedom. In this paper we sketch a proposal for a…
Edge-centric distributed computations have appeared as a recent technique to improve the shortcomings of think-like-a-vertex algorithms on large scale-free networks. In order to increase parallelism on this model, edge partitioning -…
We calculate the spatial entanglement between two electrons trapped in a nanostructure for a broad class of confinement potentials, including single and double quantum dots, and core-shell quantum dot structures. By using a parametrized…
In this paper we present splitting methods which are based on iterative schemes and applied to stochastic nonlinear Schroedinger equation. We will design stochastic integrators which almost conserve the symplectic structure. The idea is…
A new method for Ewald summation in planar/slablike geometry, i.e. systems where periodicity applies in two dimensions and the last dimension is "free" (2P), is presented. We employ a spectral representation in terms of both Fourier series…
Large classes of materials systems in physics and engineering are governed by magnetic and electrostatic interactions. Continuum or mesoscale descriptions of such systems can be cast in terms of integral equations, whose direct…
We propose two numerical schemes for approximating quasi-stationary distributions (QSD) of finite state Markov chains with absorbing states. Both schemes are described in terms of certain interacting chains in which the interaction is given…
Systems that involve N identical interacting particles under quantum confinement appear throughout many areas of physics, including chemical, condensed matter, and atomic physics. In this paper, we present the methods of dimensional…
The pair-coupled-cluster doubles (pCCD) method has emerged as a viable approach for quantum-chemical studies of strongly correlated systems. Despite its lower formal scaling (O(N$^4$)) compared to other versions of coupled cluster (CC)…
We propose a quasi-random operator splitting method for evolution equations driven by multiple mechanisms. The method uses a low-discrepancy sequence to generate the ordering of the subflows, while requiring only one application of each…
In this paper we present NANOTCAD2D, a code for the simulation of the electrical properties of semiconductor-based nanoelectronic devices and structures in two-dimensional domains. Such code is based on the solution of the…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
New techniques for imaging electromagnetic near-fields in nanostructures drive advancements in nanotechnology, optoelectronics, materials science, and biochemistry. Most existing techniques probe near-fields along surfaces, lacking the…
The quantum simulation of gauge theories on synthetic quantum matter devices has gained a lot of traction in the last decade, making possible the observation of a range of exotic quantum many-body phenomena. In this work, we consider the…
Due to the complexity of the space of quantum many-body states the computation of expectation values by statistical sampling is, in general, a hard task. Neural network representations of such quantum states which can be physically…
The GW method, which can describe accurately electronic excitations, is one of the most widely used ab initio electronic structure technique and allows the physics of both molecular and condensed phase materials to be studied. However, the…
Simulating the static and dynamic properties of semidilute polymer solutions with Brownian dynamics (BD) requires the computation of a large system of polymer chains coupled to one another through excluded-volume and hydrodynamic…