Related papers: Finite amplitude method in linear response TDDFT c…
Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost. Its applicability to large-scale simulations has been aided…
Molecular absorption and photo-electron spectra can be efficiently predicted with real-time time-dependent density-functional theory (TDDFT). We show here how these techniques can be easily extended to study time-resolved pump-probe…
A simple approximate solution to the linear response equations of time-dependent density functional theory (TDDFT) is given. This extends the single-pole approximation (SPA) to two strongly-coupled poles. The analysis provides both an…
Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This article explains what TDDFT is, and how it differs from…
Real-time, time-dependent density functional theory (RT-TDDFT) has gained popularity as a first-principles approach to study a variety of excited-state phenomena such as optical excitations and electronic stopping. Within RT-TDDFT…
A new method of calculation of amplitudes of different processes in quantum electrodynamics is proposed. The method does not use the Feynman technique of trace of product of matrices calculation. The method strongly simplifies calculation…
The logical structure and the basic theorems of time-dependent current density functional theory (TDCDFT) are analyzed and reconsidered from the point of view of recently proposed time-dependent deformation functional theory (TDDefFT). It…
A new transform over finite fields, the finite field Hartley transform (FFHT), was recently introduced and a number of promising applications on the design of efficient multiple access systems and multilevel spread spectrum sequences were…
A general method for numerical computation of the thermal density matrix of a single-particle quantum system is presented. The Schrodinger equation in imaginary time tau is solved numerically by the finite difference time domain (FDTD)…
Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It thereby broadens their applicability and utility. Automated…
A recently proposed linear-scaling scheme for density-functional pseudopotential calculations is described in detail. The method is based on a formulation of density functional theory in which the ground state energy is determined by…
An exact theoretical framework based on Time Dependent Density Functional Theory (TDDFT) is proposed in order to deal with the time-dependent quantum transport in fully interacting systems. We use a \textit{partition-free} approach by Cini…
We propose an adaptive finite element method to approximate the solutions to reaction-diffusion systems on time-dependent domains and surfaces. We derive a computable error estimator that provides an upper bound for the error in the…
Recent advances in laser technology allow us to follow electronic motion at its natural time-scale with ultra-fast time resolution, leading the way towards attosecond physics experiments of extreme precision. In this work, we assess the use…
Extracting information about a system's metastable ground state energy employing functional methods usually hinges on utilizing the late-time behavior of the Euclidean propagator, practically impeding the possibility of determining decay…
The experimental two-microphone transfer function method (TMTF) is adapted to the numerical framework to compute the radiation and input impedances of three-dimensional vocal tracts of elliptical cross section. In its simplest version, the…
Density functional theory (DFT) serves as the basis for computational discovery in materials science and chemistry, yet each calculation demands extensive human effort: adjusting algorithms when convergence stalls, revising plans when…
The Quantum-Electrodynamical Time-Dependent Density Functional Theory (QED-TDDFT) equations are solved by time propagating the wave function on a tensor product of a Fock-space and real-space grid. Applications for molecules in cavities…
The finite difference time domain (FDTD) method has been successfully applied to obtain energies and wave functions for two electrons in a quantum dot modeled by a three dimensional harmonic potential. The FDTD method uses the…
A formulation of the density functional theory is constructed on the foundations of entropic inference. The theory is introduced as an application of maximum entropy for inhomogeneous fluids in thermal equilibrium. It is shown that entropic…