Related papers: Notes on density matrix perturbation theory
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
Within the framework of density functional perturbation theory (DFPT), we implement and test a novel "metric wave" response-function approach. It consists in the reformulation of an acoustic phonon perturbation in the curvilinear frame that…
Two types of states are widely used in quantum mechanics, namely (deterministic-coefficient) pure states and statistical mixtures. A density operator can be associated with each of them. We here address a third type of states, that we…
Density matrix exponentiation (DME) is a general procedure that converts an unknown quantum state into the Hamiltonian evolution. This enables state-dependent operations and can reveal nontrivial properties of the state, among other…
A method is suggested for treating those complicated physical problems for which exact solutions are not known but a few approximation terms of a calculational algorithm can be derived. The method permits one to answer the following rather…
A new approach is developed within the first-order Born approximation to light scattering from a collection of particles with $\mathcal{L}$ types. Two $\mathcal{L}\times\mathcal{L}$ matrices called pair-potential matrix (PPM) and…
A new method for multinomial inference is proposed by representing the cell probabilities as unordered segments on the unit interval and following Dempster-Shafer (DS) theory. The resulting DS posterior is then strengthened to improve…
In this paper we prove large and moderate deviations principles for the recursive kernel estimators of a probability density function defined by the stochastic approximation algorithm introduced by Mokkadem et al. [2009. The stochastic…
We present a new algorithm which is named the Dynamical Functional Particle Method, DFPM. It is based on the idea of formulating a finite dimensional damped dynamical system whose stationary points are the solution to the original…
Matrix product states (MPS) provide a powerful framework for characterizing one-dimensional symmetry-protected topological (SPT) phases of matter and for formulating Lieb-Schultz-Mattis (LSM)-type constraints. Here we generalize the MPS…
Compared to the error diffusion, dot diffusion provides an additional pixel-level parallelism for digital halftoning. However, even though its periodic and blocking artifacts had been eased by previous works, it was still far from…
Random permutation set (RPS) is a new formalism for reasoning with uncertainty involving order information. Measuring the conflict between two pieces of evidence represented by permutation mass functions remains an open issue in…
On the smallest scales, three-dimensional large-scale structure surveys contain a wealth of cosmological information which cannot be trivially extracted due to the non-linear dynamical evolution of the density field. Lagrangian perturbation…
A partial-active-space (PAS) multi-state (MS) multi-reference second-order perturbation theory (MRPT2) for the electronic structure of strongly correlated systems of electrons, dubbed PASPT2, is formulated by linearizing the intermediate…
The density-matrix renormalization group (DMRG) is a numerical algorithm for the efficient truncation of the Hilbert space of low-dimensional strongly correlated quantum systems based on a rather general decimation prescription. This…
The Helmholtz equation is a prototypical model for time-harmonic wave propagation. Numerical solutions become increasingly challenging as the wave number $k$ grows, due to the equation's elliptic yet noncoercive character and the highly…
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…
This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…
Sampling Boltzmann probability distributions plays a key role in machine learning and optimization, motivating the design of hardware accelerators such as Ising machines. While the Ising model can in principle encode arbitrary optimization…
The Persistent Homology Transform (PHT) summarizes a shape in $\mathbb{R}^m$ by collecting persistence diagrams obtained from linear height filtrations in all directions on $\mathbb{S}^{m-1}$. It enjoys strong theoretical guarantees,…