相关论文: An efficient method for computing the Thouless-Val…

In this paper, we propose a novel bootstrap algorithm that is more efficient than existing methods for approximating the distribution of the factor-augmented regression estimator for a rotated parameter vector. The regression is augmented…

We present a method to perform stability analysis of nonequilibrium fixed points appearing in self-consistent electron transport calculations. The nonequilibrium fixed points are given by the self-consistent solution of stationary,…

Calculating highly accurate thermochemical properties of condensed matter via wave function-based approaches (such as e.g. Hartree-Fock or hybrid functionals) has recently attracted much interest. We here present two strategies providing…

Thermally Activated Delayed Fluorescence (TADF) emitters must satisfy two competing requirements: small singlet-triplet energy gaps for thermal upconversion and sufficient spin-orbit coupling for fast reverse intersystem crossing.…

Background: At energies near the Coulomb barrier, capture reactions in heavy-ion collisions result either in fusion or in quasifission. The former produces a compound nucleus in statistical equilibrium, while the second leads to a…

Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagonalization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A…

Inertial navigation applications are usually referenced to a rotating frame. Consideration of the navigation reference frame rotation in the inertial navigation algorithm design is an important but so far less seriously treated issue,…

The Born-Oppenheimer (BO) approximation is less accurate in the presence of a strong magnetic field than in the absence of a field. This is due to the complicated and unpredictable response of electronic structure to the field, especially…

Recent developments of technology have enabled atomic spins as the most sensitive inertial and magnetic sensors. Atomic spin gyroscope (magnetometer) essentially outputs the estimate of the inertial rotation rate (magnetic filed) to be…

The statistics obtained from turbulent flow simulations are generally uncertain due to finite time averaging. The techniques available in the literature to accurately estimate these uncertainties typically only work in an offline mode, that…

We present a time-dependent density functional theory (TDDFT) based approach to compute the light-matter couplings between two different manifolds of excited states relative to a common ground state. These quantities are the necessary…

These lecture notes are addressed to PhD student and/or researchers who want a general overview of microscopic approaches based on mean-field and applied to nuclear dynamics. Our goal is to provide a good description of low energy heavy-ion…

We present a very brief description of the Hartree-Fock method in nuclear structure physics, discuss the numerical methods used to solve the self-consistent equations, and analyze the precision and convergence properties of solutions. As an…

Time-dependent density functional theory (TDDFT) is a widely used method to investigate electron dynamics under external time-dependent perturbations such as laser fields. In this work, we present a machine learning approach to accelerate…

Linear-response time-dependent Density Functional Theory (LR-TDDFT) is a widely used method for accurately predicting the excited-state properties of physical systems. Previous works have attempted to accelerate LR-TDDFT using heterogeneous…

A powerful method for calculating the eigenvalues of a Hamiltonian operator consists of converting the energy eigenvalue equation into a matrix equation by means of an appropriate basis set of functions. The convergence of the method can be…

A stochastic approach to time-dependent density functional theory (TDDFT) is developed for computing the absorption cross section and the random phase approximation (RPA) correlation energy. The core idea of the approach involves…

Given an unconditionally stable algorithm for solving the Cahn-Hilliard equation, we present a general calculation for an analytic time step $\d \tau$ in terms of an algorithmic time step $\dt$. By studying the accumulative multi-step error…

We study --both in theory and practice-- the use of momentum motions in classic iterative hard thresholding (IHT) methods. By simply modifying plain IHT, we investigate its convergence behavior on convex optimization criteria with…

We introduce a microscopic approach for calculating the excitation energies of systems formed during heavy-ion collisions. The method is based on time-dependent Hartree-Fock (TDHF) theory and allows the study of the excitation energy as a…