Related papers: Developing the MTO Formalism
This thesis provides a pedagogical overview of the theoretical foundations of the McMule framework, a Monte Carlo integrator for processes with muons and other leptons. Among other things, we show how the simple infrared structure in QED…
Tensor completion has emerged as a powerful framework for recovering missing data in multidimensional signals by exploiting low-rank tensor structures. Among existing approaches, linear transform-based tensor nuclear norm (TNN) methods have…
We present a numerically efficient and accurate Multiple Scattering formalism, which is a generalization of the Multiple Scattering method with a truncated basis set [X. -G. Zhang and W. H. Butler, Phys. Rev. B 46,7433 (1992)]. Compared to…
We develop a fourth-order Magnus expansion based quantum algorithm for the simulation of many-body problems involving two-level quantum systems with time-dependent Hamiltonians, $\mathcal{H}(t)$. A major hurdle in the utilization of the…
Magneto-optical traps are central to atomic and molecular quantum technologies and precision tests of fundamental physics, where both sensitivity and bandwidth scale strongly with atom number and loading rate. We demonstrate that employing…
We investigate quantum algorithms derived from tensor networks to simulate the static and dynamic properties of quantum many-body systems. Using a sequentially prepared quantum circuit representation of a matrix product state (MPS) that we…
In a recent paper by Jones et al., it is argued, based on FP-LAPW band-structure calculations, that previous calculations of ground-state properties for actinides, using the FP-LMTO method implemented by J. M. Wills, are in error. We…
A conceptually appealing and computationally economical course-grained molecular-orbital (MO) theory for extended quasi-linear molecular heterostructures is presented. The formalism, which is based on a straightforward adaptation, by…
Efficient numerical methods are required for the design of optimised devices. In magnonics, the primary computational tool is micromagnetic simulations, which solve the Landau-Lifshitz equation discretised in time and space. However, their…
We develop a real-space first-principles method based on density functional theory to investigate orbitronic phenomena in complex materials. Using the Real-Space Linear Muffin-Tin Orbital method within the Atomic Sphere Approximation…
Nonnegative Tucker Factorization (NTF) minimizes the euclidean distance or Kullback-Leibler divergence between the original data and its low-rank approximation which often suffers from grossly corruptions or outliers and the neglect of…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
The natural orbital functional theory (NOFT) has emerged as an alternative formalism to both density functional (DF) and wavefunction methods. In NOFT, the electronic structure is described in terms of the natural orbitals (NOs) and their…
A detailed description of a method for calculating static linear-response functions in the problem of lattice dynamics is presented. The method is based on density functional theory and it uses linear muffin-tin orbitals as a basis for…
This work studies the usage of well-known smoothed total variation regularization for solving an atmospheric tomography problem named as {\em GPS-tomography} in some quasi-Newton methods. That is we solve an unconstrained, convex, smooth…
The problem of construction of the Wannier functions (WFs) in a restricted Hilbert space of eigenstates of the one-electron Hamiltonian $\hat{H}$ (forming the so-called low-energy part of the spectrum) can be formulated in several different…
Mesoscopic $N-$atom systems derive their structural and dynamical properties from processes coupled across multiple scales in space and time. An efficient method for understanding these systems in the friction dominated regime from the…
This paper demonstrates a method that synthesizes narrowband Multiple-Input Multiple-Output (MIMO) beampatterns using the Multi-Tone Sinusoidal Frequency Modulated (MTSFM) waveform model. MIMO arrays transmit unique waveforms on each of…
Quantum computation offers significant potential for accelerating the simulation of molecules and materials through algorithms such as quantum phase estimation (QPE). However, the expected speedup in ground-state energy estimation depends…
In this paper, a restricted memory quasi-Newton bundle method for minimizing a locally Lipschitz continuous function over a Riemannian manifold is proposed. The curvature information of the objective function is approximated by applying a…