Related papers: An efficient method for computing the Thouless-Val…
For hybrid systems, such as molecules grafted onto solid surfaces, the calculation of linear response in time dependent density functional theory is slowed down by the need to calculate, in N^4 operations, the susceptibility of N non…
An efficient algorithm for time propagation of the time-dependent Kohn-Sham equations is presented. The algorithm is based on dividing the Hamiltonian into small time steps and assuming that it is constant over these steps. This allows for…
We present various techniques that make orbit-following Monte Carlo simulations faster and more reliable when assessing collisionless fast particle losses due to magnetic field perturbations. These techniques are based on identifying…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
A new approach is developed to integrate numerically the equations of motion for systems of interacting rigid polyatomic molecules. With the aid of a leapfrog framework, we directly involve principal angular velocities into the integration,…
Time-dependent density functional theory (TDDFT) is a standard approach for calculating optical excitations of molecules and solids, while ensemble DFT (EDFT) is a promising alternative under development. We introduce ensemble TDDFT…
The strength functions of quadrupole modes in the unstable oxygen isotopes 22O and 24O are calculated using an extended version of the time-dependent Hartree-Fock theory known as the time-dependent density-matrix theory (TDDM). It is found…
A novel method which is called the Chebyshev inertial iteration for accelerating the convergence speed of fixed-point iterations is presented. The Chebyshev inertial iteration can be regarded as a valiant of the successive over relaxation…
In a realistic scenario, the evolution of the rotational dynamics of a celestial or artificial body is subject to dissipative effects. Time-varying non-conservative forces can be due to, for example, a variation of the moments of inertia or…
A new method is presented to reconstruct the potential of a quantum mechanical many-body system from observational data, combining a nonparametric Bayesian approach with a Hartree-Fock approximation. A priori information is implemented as a…
Real-time time-dependent density functional theory (RT-TDDFT) is a powerful approach for investigating various ultrafast phenomena in materials. However, most existing RT-TDDFT studies rely on adiabatic local or semi-local approximations,…
We present a recursive formula for the computation of the static effective Hamiltonian of a system under a fast-oscillating drive. Our analytical result is well-suited to symbolic calculations performed by a computer and can be implemented…
We calculate the high-harmonic generation (HHG) spectra, strong-field ionization, and time-dependent dipole-moment of Ne using explicitly time-dependent optimized second-order many-body perturbation method (TD-OMP2) where both orbitals and…
Imaginary-time time-dependent Density functional theory (it-TDDFT) has been proposed as an alternative method for obtaining the ground state within density functional theory (DFT) which avoids some of the difficulties with convergence…
Melting properties are critical for designing novel materials, especially for discovering high-performance, high-melting refractory materials. Experimental measurements of these properties are extremely challenging due to their high melting…
The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like…
Rayleigh-Taylor (RT) instability commonly arises in compressible systems with time-dependent acceleration in practical applications. To capture the complex dynamics of such systems, a two-component discrete Boltzmann method is developed to…
Starting from the Kirchhoff-Huygens representation and Duhamel's principle of time-domain wave equations, we propose novel butterfly-compressed Hadamard integrators for self-adjoint wave equations in both time and frequency domain in an…
Among the numerical inverse Laplace transformation (NILT) methods, those that belong to the Abate-Whitt framework (AWF) are considered to be the most efficient ones currently. It is a characteristic feature of the AWF NILT procedures that…
Optical force responses underpin nanophotonic actuator design, which requires a large number of force simulations to optimize structures. Commonly used computation methods, such as the finite-difference time-domain (FDTD) method, are…