相关论文: Non-Orthogonal Density Matrix Perturbation Theory
We derive a density matrix (DM) theory for quantum cascade lasers (QCLs) that describes the influence of scattering on coherences through a generalized scattering superoperator. The theory enables quantitative modeling of QCLs, including…
We develop a Lagrangian Perturbation Theory (LPT) framework to study the clustering of cold dark matter (CDM) in cosmologies with massive neutrinos. We follow the trajectories of CDM particles with Lagrangian displacements fields up to…
Real time, density matrix based, time dependent density functional theory proceeds through the propagation of the density matrix, as opposed to the Kohn-Sham orbitals. It is possible to reduce the computational workload by imposing spatial…
Electronic structure methods that exploit nonorthogonal Slater determinants face the challenge of efficiently computing nonorthogonal matrix elements. In a recent publication, H. G. A. Burton, J. Chem. Phys. 154, 144109 (2021), I introduced…
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…
We examine the convergence properties of sequences of nonnegative real numbers that satisfy a particular class of recursive inequalities, from the perspective of proof theory and computability theory. We first establish a number of results…
We analyze the problem of determining the electronic ground state within O(N) schemes, focusing on methods in which the total energy is minimized with respect to the density matrix. We note that in such methods a crucially important…
Adaptive perturbation is a new method for perturbatively computing the eigenvalues and eigenstates of quantum mechanical Hamiltonians that heretofore were not believed to be obtainable by such methods. The novel feature of adaptive…
An original method to exactly solve the non-Markovian Master Equation describing the interaction of a single harmonic oscillator with a quantum environment in the weak coupling limit is reported. By using a superoperatorial approach we…
A new notion of displacement convexity on a matrix level is developed for density flows arising from mean-field games, compressible Euler equations, entropic interpolation, and semi-classical limits of non-linear Schr\"odinger equations.…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
A procedure based on a Mixture Density Model for correcting experimental data for distortions due to finite resolution and limited detector acceptance is presented. Addressing the case that the solution is known to be non-negative, in the…
A logarithm transformation over the matter overdensity field $\delta$ brings information from the bispectrum and higher-order n-point functions to the power spectrum. We calculate the power spectrum for the log-transformed field $A$ at one,…
The quantum density matrix generalises the classical concept of probability distribution to quantum theory. It gives the complete description of a quantum state as well as the observable quantities that can be extracted from it. Its…
We propose an energy-driven stochastic master equation for the density matrix as a dynamical model for quantum state reduction. In contrast, most previous studies of state reduction have considered stochastic extensions of the Schr\"odinger…
A version of scattering theory that was developed many years ago to treat nuclear scattering processes, has provided a powerful tool to study universality in scattering processes involving open quantum systems with underlying classically…
The extension of the density functional theory (DFT) to include pairing correlations without formal violation of the particle-number conservation condition is described. This version of the theory can be considered as a foundation of the…
Discrete Morse theory has recently been applied in metric graph reconstruction from a given density function concentrated around an (unknown) underlying embedded graph. We propose a new noise model for the density function to reconstruct a…
We investigate matter density perturbations in models of structure formation with or without causal/acausal source. Under the fluid approximation in the linear theory, we first derive full perturbation equations in flat space with a…
Methods exhibiting linear scaling with respect to the size of the system, so called O(N) methods, are an essential tool for the calculation of the electronic structure of large systems containing many atoms. They are based on algorithms…