相关论文: Implementation of gauge-invariant time-dependent c…
Time-dependent coupled-cluster method with time-varying orbital functions, called time-dependent optimized coupled- cluster (TD-OCC) method, is formulated for multielectron dynamics in an intense laser field. We have successfully derived…
Gauge invariance is one of the more important concepts in physics. We discuss this concept in connection with the unitary evolution of discrete-time quantum walks in one and two spatial dimensions, when they include the interaction with…
We investigate the Dirac time-dependent variational method using a Gaussian trial functional for an infinite one dimensional system of Bosons interacting through a repulsive contact interaction. The method produces a set of non-linear time…
We present an implementation of a time-dependent multiconfiguration self-consistent-field (TD-MCSCF) method [R. Anzaki et al., Phys. Chem. Chem. Phys. 19, 22008 (2017)] with the full configuration interaction expansion for coupled…
We have verified a mechanism for Raman excitation of atoms through continuum levels previously obtained by quantum optimal control using the multi-configurational time-dependent Hartree-Fock (MCTDHF) method. For the optimal control, which…
The present tutorial provides an overview of the time-dependent configuration interaction singles (\acs{TDCIS}) scheme applied to nonlinear ionization over a broad photon-energy range. The efficient propagation of the wave function and the…
Controlling the interaction graph between spins or qubits in a quantum simulator allows user-controlled tailoring of native interactions to achieve a target Hamiltonian. The flexibility of engineering long-ranged phonon-mediated spin-spin…
An atomic-orbital basis set framework is presented for carrying out velocity- gauge real-time time-dependent density functional theory (TDDFT) simulations in periodic systems employing range-separated hybrid functionals. Linear optical…
For quantum mechanics of a charged particle in a classical external electromagnetic field, there is an apparent puzzle that the matrix element of the canonical momentum and Hamiltonian operators is gauge dependent. A resolution to this…
We present a $GW$ space-time algorithm for periodic systems in a Gaussian basis including spin-orbit coupling. We employ lattice summation to compute the irreducible density response and the self-energy, while we employ $k$-point sampling…
We present the numerical implementation of the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method [Phys. Rev. A, 88, 023402 (2013)] for atoms driven by a strong linearly polarized laser pulse. The present…
Methods of quantum nuclear wave-function dynamics have become very efficient in simulating large isolated systems using the time-dependent variational principle (TDVP). However, a straightforward extension of the TDVP to the density matrix…
In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet…
By using stochastic ensembles of walkers in physical and in one-body Hilbert spaces the recently proposed time-dependent quantum Monte Carlo (TDQMC) method offers the unique capability to calculate one-body density matrices at fully…
Topological crystalline insulators (TCIs) are classified by topological invariants defined with respect to the crystalline symmetries of their gapped bulk. The bulk-boundary correspondence then links the topological properties of the bulk…
Coupled cluster (CC) methods are among the most accurate methods in quantum chemistry. However, the standard CC linear response formulation is not gauge invariant resulting in errors when modelling properties like optical rotation and…
We present the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method to simulate multielectron dynamics in ultrafast intense laser fields from the first principles. While based on multiconfiguration expansion, it…
The Thomas--Reiche--Kuhn sum rule is used to form an effective potential that is added to the time-dependent configuration interaction singles (TDCIS) equations of motion in velocity gauge. The purpose of the effective potential is to…
Ultrafast real-time dynamics are critical for understanding a broad range of physical processes. Real-time time-dependent density functional theory (rt-TDDFT) has emerged as a powerful computational tool for simulating these dynamics,…
This work develops and illustrates a new method of calculating "chemically accurate" electronic wavefunctions (and energies) via a truncated full configuration interaction (CI) procedure which arguably circumvents the large matrix…