相关论文: Accuracy of the time-dependent Hartree-Fock approx…
Hamiltonian and Schrodinger evolution equations on finite-dimensional projective space are analyzed in detail. Hartree-Fock (HF) manifold is introduced as a submanifold of many electron projective space of states. Evolution equations, exact…
We present an implementation of the multiconfiguration time-dependent Hartree-Fock method based on the adaptive finite element method for molecules under intense laser pulses. For efficient simulations, orbital functions are propagated by a…
Any {\it exact} eigenstate with a definite momentum of a many-body Hamiltonian can be written as an integral over a {\it symmetry-broken} function $\Phi$. For two particles, we solve the problem {\it exactly} for all energy levels and any…
In the stochastic mean-field approach, an ensemble of initial conditions is considered to incorporate correlations beyond the mean-field. Then each starting pont is propagated separately using the Time-Dependent Hartree-Fock equation of…
We report a three-dimensional numerical implementation of multiconfiguration time-dependent Hartree-Fock (MCTDHF) based on a multi-resolution Cartesian grid, with no need to assume any symmetry of molecular structure. We successfully…
We discuss possible avenues to study fission dynamics starting from a time-dependent mean-field approach. Previous attempts to study fission dynamics using the time-dependent Hartree-Fock (TDHF) theory are analyzed. We argue that different…
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…
L\"owdin's symmetry dilemma is an ubiquitous issue in approximate quantum chemistry. In the context of Hartree-Fock (HF) theory, the use of Slater determinants with some imposed constraints to preserve symmetries of the exact problem may…
We study the statistics of quasiparticle and quasihole levels in small interacting disordered systems within the Hartree-Fock approximation. The distribution of the inverse compressibility, given according to Koopmans' theorem by the…
Electronic response properties of high-energy density (HED) systems influence planetary structure, drive evolution of fusion targets, and underpin diagnostics in laboratory astrophysics. Real-time time-dependent density functional theory…
The Hartree-Fock based diagonalization is a computational method for the investigation of the low-energy properties of correlated electrons in disordered solids. The method is related to the quantum-chemical configuration interaction…
This paper is concerned with the well-posedness analysis of the Hartree-Fock system modeling the time evolution of a quantum system comprised of fermions. We consider quantum states with finite mass and finite kinetic energy, and the…
Time-dependent density functional theory (TDDFT) is a widely used method to investigate electron dynamics under external time-dependent perturbations such as laser fields. In this work, we present a machine learning approach to accelerate…
The adiabatic approximation in time-dependent density functional theory (TDDFT) yields reliable excitation spectra with great efficiency in many cases, but fundamentally fails for states of double excitation character. We discuss how…
State-of-the-art simulation tools for non-equilibrium quantum transport systems typically take the current-carrier occupations to be described in terms of equilibrium distribution functions characterised by two different electro-chemical…
We study a class of time-dependent (TD) non-Hermitian Hamiltonians $H(t)$ that can be transformed into a time-independent pseudo-Hermitian Hamiltonian $\mathcal{H}_{0}^{PH}$ using a suitable TD unitary transformation $F(t)$. The latter can…
We use different types of determinantal Hartree-Fock (HF) wave functions to calculate variational bounds for the ground state energy of spin-half fermions in volume V_0, with mass m, electric charge zero, and magnetic moment mu, which are…
The multiconfiguration methods are widely used by quantum physicists and chemists for numerical approximation of the many electron Schr\"odinger equation. Recently, first mathematically rigorous results were obtained on the time-dependent…
Accurate modeling of conical intersections is crucial in nonadiabatic molecular dynamics, as these features govern processes such as radiationless transitions and photochemical reactions. Conventional electronic structure methods, including…
We show that a 2-dimensional system of N fermions interacting through a pairwise electric and magnetic singular interactions with Slater initial data preserves its Slater structure over time when N gets large. In other words, the wave…