Related papers: Hybrid algorithm for the time-dependent Hartree-Fo…
We investigate the relation between time-dependent Hartree-Fock (TDHF) states and the adiabatic eigenstates by constructing a boost-invariant single-particle Hamiltonian. The method is numerically realized within a full three-dimensional…
Real-Time Time-Dependent Density Functional Theory (TDDFT) has become an attractive tool to model quantum dynamics on a first-principles Density Functional Theory level. In recent years, several developments and applications in this field…
The study of nonequilibrium phenomena in correlated lattice systems has developed into an active and exciting branch of condensed matter physics. This research field provides rich new insights that could not be obtained from the study of…
Dynamical mean-field theory (DMFT) is a useful tool to analyze models of strongly correlated fermions like the Hubbard model. In DMFT, the lattice of the model is replaced by a single impurity site embedded in an effective bath. The…
The computation of the nuclear quantum dynamics of molecules is challenging, requiring both accuracy and efficiency to be applicable to systems of interest. Recently, theories have been developed for employing time-dependent basis functions…
Many claims of computational advantages have been made for quantum computing over classical, but they have not been demonstrated for practical problems. Here, we present algorithms for solving time-dependent PDEs, with particular reference…
The derivation of the time-dependent variational equations of the Multi-Configuration Time-Dependent Hartree (MCTDH) method for high-dimensional quantum propagation is revisited from the perspective of tangent space projection methods. In…
The time-dependent restricted-active-space self-consistent-field (TD-RASSCF) method is formulated based on the TD variational principle. In analogy with the configuration-interaction singles (CIS), singles-and-doubles (CISD),…
The crucial step in density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) is to decide whether the density produced by the density functional for a specific calculation is erroneous and hence should be replaced by, in this…
One route to numerically propagating quantum systems is time-dependent density functional theory (TDDFT). The application of TDDFT to a particular system's time evolution is predicated on $V$-representability which we have analyzed in a…
We present a fully numerical framework for the optimization of molecule-specific quantum chemical basis functions within the quantics tensor train format using a finite-difference scheme. The optimization is driven by solving the…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
The quantum imaginary time evolution (QITE) algorithm is a direct implementation of the classical imaginary time evolution algorithm on quantum computer. We implement the QITE algorithm for the case of nuclear Hartree-Fock equations in a…
We propose a hybrid quantum-classical algorithm for the simulation of real-time dynamics in interacting quantum field theories coupled to classical fields, focusing on the self-consistent estimation of semiclassical backreaction. By…
The integrability-condition method is regarded as a mathematical tool to describe the symmetry of collective sub-manifold. We here adopt the particle-hole representation. In the conventional time-dependent (TD) self-consistent field (SCF)…
As a universal quantum mechanical approach to the dynamical many-body problem, the time-dependent density functional theory (TDDFT) might be inadequate to describe crucial observables that rely on two-body evolution behavior, like the…
Despite the variety of available computational approaches, state-of-the-art methods for calculating excitation energies such as time-dependent density functional theory (TDDFT), are computationally demanding and thus limited to moderate…
We investigate the potential of a quantum Boltzmann equation without momentum conservation for description of strongly correlated electron systems out of equilibrium. In a spirit similar to dynamical mean field theory (DMFT), the momentum…
Reliable and robust convergence to the electronic ground state within density functional theory (DFT) Kohn-Sham (KS) calculations remains a thorny issue in many systems of interest. In such cases, charge sloshing can delay or completely…
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…