Related papers: General Time-Dependent Configuration-Interaction S…
We present a novel approach to calculating strong field ionization dynamics of multielectron molecular targets. Adopting a multielectron wavefunction ansatz based on field-free ab initio neutral and ionic multielectron states, a set of…
This article contains our comments and views on the status of the current understanding of phase transitions in systems with only hard-core interactions, based on our work in this area. The equation of state for the hard sphere gas in…
Quantum-selected configuration interaction (QSCI) utilizes an input quantum state on a quantum device to select important bases (electron configurations in quantum chemistry) that define a subspace in which to diagonalize a target…
In order to elucidate the correlated motion of atomic electrons, we investigate the attosecond-scale dynamics of their entanglement arising due to nonsequential ionization driven by a strong, linearly-polarized laser field. The calculation…
A lot of progress has been made in recent times for simulating accurately the ground state energy of small molecules and their potential energy surface, using quantum-classical hybrid computing architecture. While these single point energy…
We present a new formulation of the time-dependent self-interaction correction (TDSIC). It is derived variationally obeying explicitly the constraints on orthonormality of the occupied single-particle orbitals. The thus emerging rather…
Accurate calculations of strongly correlated materials remain a formidable challenge in condensed matter physics, particularly due to the computational demand of conventional methods. This paper presents an efficient solver for dynamical…
The effective action for the interacting massive scalar field in curved space-time is derived using the heat-kernel method. Starting from this effective action, we establish a smooth quadratic form of the low-energy decoupling for the…
We present an ab initio method of calculation of isotope shift in atoms with a few valence electrons, based on the configuration-interaction calculation of energy. The main motivation for developing the method comes from the need to analyze…
The multiconfigurational time-dependent Hartree-Fock equations are discussed and solved for a one-dimensional model of the Helium atom. Results for the ground state energy and two-particle density as well as the absorption spectrum are…
We present a novel theoretical scheme for orbital relaxation in configuration interaction singles (CIS) based on a perturbative treatment of its electronic Hessian, whose analytical derivation is also established in this work. The proposed…
We present a monolithic approach to large-deformation fluid-structure interaction (FSI) problems that allows for choosing fully implicit, single-step and single-stage time integration schemes in the structure and fluid field independently,…
Warm dense matter--an exotic, highly compressed state on the boarder between solid and plasma phases is of high current interest, in particular for compact astrophysical objects, high pressure laboratory systems, and inertial confinement…
Using the molecular strong-field approximation we consider the effects of molecular symmetry on the ionization of molecules by a strong, linearly polarized laser pulse. Electron angular distributions and total ionization yields are…
Structural and thermodynamic properties of ionic fluids are related to those of a simpler ``mimic'' system with short ranged intermolecular interactions in a spatially varying effective field by use of Local Molecular Field (LMF) theory,…
Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…
Couplings of a system to other degrees of freedom (that is, environmental degrees of freedom) lead to energy dissipation when the number of environmental degrees of freedom is large enough. Here we discuss quantal treatments for such energy…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
The ordinary Landau problem consists of describing a charged particle in time-independent magnetic field. In the present case the problem is generalized onto time-dependent uniform electric fields with time-dependent mass and harmonic…
We investigate the localization transition for a simple model of interface which interacts with an inhomonegeous defect plane. The interface is modeled by the graph of a function $\phi: \mathbb Z^2 \to \mathbb Z$,and the disorder is given…