Related papers: Time-dependent optimized coupled-cluster method fo…
Perturbative approaches are methods to efficiently tackle many-body problems, offering both intuitive insights and analysis of correlation effects. However, their application to systems where light and matter are strongly coupled is…
The multilayer multiconfiguration time-dependent Hartree theory within second quantization representation of the Fock space is applied to study correlated electron transport in models of single-molecule junctions. Extending previous work,…
We present a time-dependent framework that combines a hybrid Gaussian-FEDVR basis with a multicenter grid to simulate strong-field and attosecond dynamics in atoms and molecules. The method incorporates the construction of the orthonormal…
The original formulation (Phys. Rev. Lett. 119, 063002, 2017) of the natural orbital functional - second-order M{\o}ller-Plesset (NOF-MP2) method is based on the MP2 that uses the canonical Hartree-Fock molecular orbitals. The current work…
A comprehensive and detailed account is presented for the finite-temperature many-body perturbation theory for electrons that expands in power series all thermodynamic functions on an equal footing. Algebraic recursions in the style of the…
We present an efficient numerical method for simulating the low-energy properties of disordered many-particle systems. The method which is based on the quantum-chemical configuration interaction approach consists in diagonalizing the…
We investigate performing classical and quantum metrology and parameter estimation by using interacting trapped bosons, which we theoretically treat by a self-consistent many-body approach of the multiconfigurational Hartree type. Focusing…
Two-step hybrid methods specially adapted to the numerical integration of perturbed oscillators are obtained. The formulation of the methods is based on a refinement of classical Taylor expansions due to Scheifele [{\em Z. Angew. Math.…
We show that quantum optimal control theory (OCT) and time-dependent density-functional theory (TDDFT) can be combined to provide realistic femtosecond laser pulses for an enhanced ionization yield in many-electron systems. Using the…
A time-dependent multiconfigurational self-consistent field theory is presented to describe the many-body dynamics of a gas of identical bosonic atoms confined to an external trapping potential at zero temperature from first principles. A…
We apply the Lang-Firsov (LF) transformation to electron-boson coupled Hamiltonians and variationally optimize the transformation parameters and molecular orbital coefficients to determine the ground state. M\o{}ller-Plesset (MP-$n$, with…
We solve the Schr\"odinger equation from first principles to investigate the many-body effects in the expansion dynamics of one-dimensional repulsively interacting bosons released from a harmonic trap. We utilize the multiconfigurational…
We theoretically study orbital alignment in x-ray-ionized atoms and ions, based on improved electronic-structure calculations starting from the Hartree-Fock-Slater model. We employ first-order many-body perturbation theory to improve the…
The ground-state phase diagrams of the three-orbital t2g Hubbard model are studied using a Hartree-Fock approximation. First, a complete set of multipolar order parameters for t2g models defined in terms of the effective total angular…
In the present work, we consider multi-scale computation and convergence for nonlinear time-dependent thermo-mechanical equations of inhomogeneous shells possessing temperature-dependent material properties and orthogonal periodic…
The full-dimensional time-dependent Schrodinger equation for the electronic dynamics of single-electron systems in intense external fields is solved directly using a discrete method. Our approach combines the finite-difference and Lagrange…
We develop a time-dependent variational Monte Carlo (t-VMC) method for quantum dynamics of strongly correlated electrons. The t-VMC method has been recently applied to bosonic systems and quantum spin systems. Here, we propose a…
We discuss how to connect the energy levels of two-particle systems trapped by a harmonic-oscillator force to scattering amplitudes, with nucleon-nucleon scattering phase shifts in uncoupled channels as the application. At the center of the…
In this paper, we introduce a higher-order multiscale method for time-dependent problems with highly oscillatory coefficients. Building on the localized orthogonal decomposition (LOD) framework, we construct enriched correction operators to…
We investigate the modeling and simulation of ionic transport and charge conservation in lithium-ion batteries (LIBs) at the microscale. It is a multiphysics problem that involves a wide range of time scales. The associated computational…