Related papers: An efficient algorithm for time propagation within…
The integrating factor and exponential time differencing methods are implemented and tested for solving the time-dependent Kohn--Sham equations. Popular time propagation methods used in physics, as well as other robust numerical approaches,…
A numerical scheme for solving the time-evolution of wave functions under the time dependent Kohn-Sham equation has been developed. Since the effective Hamiltonian depends on the wave functions, the wave functions and the effective…
Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…
We revisit Kohn-Sham time-dependent density-functional theory (TDDFT) equations and show that they derive from a canonical Hamiltonian formalism. We use this geometric description of the TDDFT dynamics to define families of symplectic…
In this work, the existence, uniqueness and regularity of solutions to the time-dependent Kohn-Sham equations are investigated. The Kohn-Sham equations are a system of nonlinear coupled Schr\"odinger equations that describe multi-particle…
We present a computationally tractable scheme of time-dependent transport phenomena within open-boundary time-dependent density-functional-theory. Within this approach all the response properties of a system are determined from the…
Simulating electron-ion dynamics using time-dependent density functional theory within an Ehrenfest dynamics scheme can be done in two ways that are in principle exact and identical: propagating time-dependent electronic Kohn-Sham equations…
This paper develops a high-accuracy algorithm for time fractional wave problems, which employs a spectral method in the temporal discretization and a finite element method in the spatial discretization. Moreover, stability and convergence…
By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the…
We present a computationally efficient approach to solve the time-dependent Kohn-Sham equations in real-time using higher-order finite-element spatial discretization, applicable to both pseudopotential and all-electron calculations. To this…
In this paper, we present a proof-of-concept quantum algorithm for simulating time-dependent Hamiltonian evolution by reducing the problem to simulating a time-independent Hamiltonian in a larger space using a discrete clock Hamiltonian…
A propagation method for time-dependent Schr\"odinger equations with an explicitly time-dependent Hamiltonian is developed where time ordering is achieved iteratively. The explicit time-dependence of the time-dependent Schr\"odinger…
We present a quantum algorithm for the dynamical simulation of time-dependent Hamiltonians. Our method involves expanding the interaction-picture Hamiltonian as a sum of generalized permutations, which leads to an integral-free Dyson series…
Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the formal existence…
In this paper, we numerically address the inverse problem of identifying a time-dependent coefficient in the time-fractional diffusion equation. An a priori estimate is established to ensure uniqueness and stability of the solution. A fully…
In this paper, we propose and analyze a time-stepping method for the time fractional Allen-Cahn equation. The key property of the proposed method is its unconditional stability for general meshes, including the graded mesh commonly used for…
Simulating the time dynamics of an observable under Hamiltonian evolution is one of the most promising candidates for quantum advantage as we do not expect efficient classical algorithms for this problem except in restricted settings. Here,…
The Kohn-Sham approach to time-dependent density-functional theory (TDDFT) can be formulated, in principle exactly, by invoking the force-balance equation for the density, which leads to an explicit expression for the exchange-correlation…
We examine various integration schemes for the time-dependent Kohn-Sham equations. Contrary to the time-dependent Schr\"odinger's equation, this set of equations is non-linear, due to the dependence of the Hamiltonian on the electronic…
We present an efficient quantum algorithm for simulating the evolution of a sparse Hamiltonian H for a given time t in terms of a procedure for computing the matrix entries of H. In particular, when H acts on n qubits, has at most a…