Related papers: $L^2$ Analysis of the Multi-Configuration Time-Dep…
Extensive self-consistent multi-configuration Dirac-Hartree-Fock (MCDHF) calculations are performed for the $3s^2 3p^6 3d^k$ ($k=1-9$) ground configurations of highly charged ions ($Z=72-83$). Complete and consistent data sets of…
We prove local and global well-posedness for semi-relativistic, nonlinear Schr\"odinger equations $i \partial_t u = \sqrt{-\Delta + m^2} u + F(u)$ with initial data in $H^s(\mathbb{R}^3)$, $s \geq 1/2$. Here $F(u)$ is a critical Hartree…
In this paper we study the Cauchy problem associated to the Maxwell-Schr\"odinger system with a defocusing pure-power non-linearity. This system has many applications in physics, for instance in the description of a charged non-relativistic…
We present a Kadanoff-Baym formalism to study time-dependent phenomena for systems of interacting electrons and phonons in the framework of many-body perturbation theory. The formalism takes correctly into account effects of the initial…
A new ATSP2K module is presented for evaluating the electron density function of any multiconfiguration Hartree-Fock or configuration interaction wave function in the non relativistic or relativistic Breit-Pauli approximation. It is first…
We study the nonlinear Schr\"odinger equation posed on product spaces $\mathbf R^n\times \mathcal M^k$, for $n\geq 1$ and $k\geq1$, with $\mathcal M^k$ any $k$-dimensional compact Riemaniann manifold. The main results concern global…
Nonorthogonal multireference methods can predict statically correlated adiabatic energies while providing chemical insight through the combination of diabatic reference states. However, reaching quantitative accuracy using nonorthogonal…
We propose a simple quantum algorithm for simulating highly oscillatory quantum dynamics, which does not require complicated quantum control logic for handling time-ordering operators. To our knowledge, this is the first quantum algorithm…
A common approach to modeling dispersion interactions and overcoming the inaccurate description of long-range correlation effects in electronic structure calculations is the use of pairwise-additive potentials, as in the…
Special solutions of the Hartree-Fock (HF) problem for Coulomb interacting electrons, being described by a simple model of the Cu-O planes in La2CuO4, are presented. One of the mean field states obtained, is able to predict some of the…
By propagating the many-body Schr\"odinger equation, we determine the exact time-dependent Kohn-Sham potential for a system of strongly correlated electrons which undergo field-induced tunneling. Numerous features are entirely absent from…
We study the defocusing energy-critical inhomogeneous nonlinear Schr\"odinger equation \[ i\partial_tu+\Delta u=|x|^{-b}|u|^{\frac{4-2b}{d-2}}u, \qquad (t,x)\in\R\times\R^d, \] with initial data $u_0\in\dot H_x^1(\R^d)$, where $d\ge 3$ and…
We attack the specific time-dependent Hamiltonian problem H=-{1/2} (t_o/t)^a \partial_{xx} + (1/2) \omega^2 (t/t_o)^b x^2. This corresponds to a time-dependent mass (TM) Schr\"odinger equation. We give the specific transformations to a…
By minimizing the difference between the left- and the right-hand sides of the many-body time-dependent Schr\"{o}dinger equation with the Slater-determinant wave-function, we derive a non-adiabatic and self-interaction free time-dependent…
We study the perturbed Sobolev spaces ${H^{s,p}_\alpha(\mathbb{R}^d)}$, associated with singular perturbation $\Delta_\alpha$ of Laplace operator in Euclidean space of dimensions 2 and 3. We extend the $L^2$ theory of perturbed Sobolev…
A systematic numerical investigation of a recently developed nuclear structure approach is presented which diagonalizes the Hamiltonian in the space of the symmetry-projected Hartree-Fock-Bogoliubov (HFB) vacuum and symmetry-projected…
We study Cauchy problem for the Klein-Gordon (HNLKG), wave (HNLW) and Schr\"odinger (HNLS) equations with cubic convolution (Hartree type) nonlinearity. Some global well-posedness and scattering are obtained for the (HNLKG) and (HNLS) with…
We develop a statistical method to learn a molecular Hamiltonian matrix from a time-series of electron density matrices. We extend our previous method to larger molecular systems by incorporating physical properties to reduce…
We describe the computational ingredients for an approach to treat interacting fermion systems in the presence of pairing fields, based on path-integrals in the space of Hartree-Fock-Bogoliubov (HFB) wave functions. The path-integrals can…
In the limit of infinite spatial dimensions a thermodynamically consistent theory, which is valid for arbitrary value of the Coulombic interaction ($U<\infty$), is built for the Hubbard model when the total auxiliary single-site problem…