Related papers: Linear scaling calculation of a n-type GaAs quantu…
We calculate the electronic width of quantum wires as a function of their lithographic width in analogy to experiments performed on nanostructures defined by local oxidation of Ga[Al]As heterostructures. Two--dimensional simulations of two…
The linear algorithm of the Wiener filter and constrained realizations (CRs) of Gaussian random fields is extended here to perform non-linear CRs. The procedure consists of: (1) Using low resolution data to constrain a high resolution…
Quantum state tomography, the ability to deduce the density matrix of a quantum system from measured data, is of fundamental importance for the verification of present and future quantum devices. It has been realized in systems with few…
We consider the problem of inferring a latent function in a probabilistic model of data. When dependencies of the latent function are specified by a Gaussian process and the data likelihood is complex, efficient computation often involve…
Quantum states can be described equivalently by density matrices, Wigner functions or quantum tomograms. We analyze the accuracy and performance of three related semiclassical approaches to quantum dynamics, in particular with respect to…
We provide a new approach to approximate emulation of large computer experiments. By focusing expressly on desirable properties of the predictive equations, we derive a family of local sequential design schemes that dynamically define the…
A recently proposed convolution technique for the calculation of local density of states is described more thouroughly and new results of its application are presented. For separable systems the exposed method allows to construct the ldos…
The scaling of the spatio-temporal response of coarsening systems is studied through simulations of the 2D and 3D Ising model with Glauber dynamics. The scaling functions agree with the prediction of local scale invariance, extending…
A Gaussian beam method is presented for the analysis of the energy of the high frequency solution to the mixed problem of the scalar wave equation in an open and convex subset, with initial conditions compactly supported in this set, and…
A numerically implementable Multi-scale Many-Body approach to strongly correlated electron systems is introduced. An extension to quantum cluster methods, it approximates correlations on any given length-scale commensurate with the strength…
With the development of low order scaling methods for performing Kohn-Sham Density Functional Theory, it is now possible to perform fully quantum mechanical calculations of systems containing tens of thousands of atoms. However, with an…
Graph-based linear scaling electronic structure theory for quantum-mechanical molecular dynamics simulations is adapted to the most recent shadow potential formulations of extended Lagrangian Born-Oppenheimer molecular dynamics, including…
An alternative model to describe the electronic and thermal properties of quantum dot based on triangle geometry is proposed. The model predicts characteristics and limitations of the system by controlling the magnetic field and…
We present a new method for solving parametrized linear systems. Under certain assumptions on the parametrization, solutions to the linear systems for all parameters can be accurately approximated by linear combinations of solutions to…
Quantum linear system algorithms (QLSAs) for gate-based quantum computing can provide exponential speedups for solving linear systems but face challenges when applied to finite element problems due to the growth of the condition number with…
A local optimization method based on Bayesian Gaussian Processes is developed and applied to atomic structures. The method is applied to a variety of systems including molecules, clusters, bulk materials, and molecules at surfaces. The…
We present strictly efficient schemes for scalable measurement-based quantum computing using continuous-variable systems: These schemes are based on suitable non-Gaussian resource states, ones that can be prepared using interactions of…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
We use numerical simulations of ray tracing through N-body simulations to investigate weak lensing by large-scale structure. These are needed for testing the analytic predictions of two-point correlators, to set error estimates on them and…
Electronic nearsightedness is one of the fundamental principles governing the behavior of condensed matter and supporting its description in terms of local entities such as chemical bonds. Locality also underlies the tremendous success of…