相关论文: Efficient basis expansion for describing linear an…
An efficient method for calculating the electronic structure of systems that need a very fine sampling of the Brillouin zone is presented. The method is based on the variational optimization of a "single" (i.e. common to all points in the…
We study the transformation properties of the electron states in crystals with spin-orbit coupling, focusing primarily on the limitations of the frequently used pseudospin-1/2 description of twofold degenerate Bloch bands. Using the…
Time-resolved photoemission spectroscopy is the key technique to probe the real-time non-equilibrium dynamics of electronic states. Theoretical predictions of the time dependent spectral function for realistic systems is however, a…
We present a quantum algorithm for simulating the dynamics of a first-quantized Hamiltonian in real space based on the truncated Taylor series algorithm. We avoid the possibility of singularities by applying various cutoffs to the system…
We propose a novel method to describe realistically ionization processes with absorbing boundary conditions in basis expansion within the formalism of the so-called Non-Adiabatic Quantum Molecular Dynamics. This theory couples…
Electron density prediction stands as a cornerstone challenge in molecular systems, pivotal for various applications such as understanding molecular interactions and conducting precise quantum mechanical calculations. However, the scaling…
I present numerical study of an elastic scattering by solving second order differential equations of Schroedinger Equation for some types of central potential (eg. square well, Yukawa, and Woods-Saxon) to find the wave function inside the…
In electronic structure theory, variational methods offer a valuable paradigm for approximating electronic ground states. However, for historical reasons, this principle is mostly restricted to model chemistries in pre-defined fixed basis…
The series expansion formulae are established for the one- and two-center charge densities over complete orthonormal sets of exponential type orbitals introduced by the author. Three-center overlap integrals of appearing in these relations…
Context. Turbulent convection models in nonlinear radial stellar pulsation models rely on an extra equation for turbulent kinetic energy and fail to adequately explain mode-selection problems. Since multidimensional calculations are…
Variational optimization of orbitals in time-independent density functional calculations of excited electronic states presents a significant challenge, as excited states typically correspond to saddle points on the electronic energy…
Small signal analysis is a special case of analytical approaches using Taylor expansions of power system differential equations with the truncation performed at order one. The truncated Taylor expansions (TTEs) at higher orders can lead to…
Exploiting inherent symmetries is a common and effective approach to speed up the simulation of quantum systems. However, efficiently accounting for non-Abelian symmetries, such as the $SU(2)$ total-spin symmetry, remains a major challenge.…
Hamiltonian Truncation (a.k.a. Truncated Spectrum Approach) is an efficient numerical technique to solve strongly coupled QFTs in d=2 spacetime dimensions. Further theoretical developments are needed to increase its accuracy and the range…
We construct the most general form of our previously proposed nonlinear extension of quantum mechanics that possesses three basic properties. Unlike the simpler model, the new version is not completely integrable, but it has an underlying…
A variational method is used to derive a self-consistent macro-particle model for relativistic electromagnetic kinetic plasma simulations. Extending earlier work [E. G. Evstatiev and B. A. Shadwick, J. Comput. Phys., vol. 245, pp. 376-398,…
This dissertation discusses solutions to the nonlinear Klein-Gordon equation with symmetric and asymmetric double-well potentials, focusing on the collapse and collision of bubbles and critical phenomena found therein. A new method is…
Numerical projection methods are elaborated for the calculation of eigenstates of the non-relativistic many-particle Coulomb Hamiltonian with selected rotational and parity quantum numbers employing shifted explicitly correlated Gaussian…
We present a computationally efficient approach to perform large-scale all-electron density functional theory calculations by enriching the classical finite element basis with compactly supported atom-centered numerical basis functions that…
In this paper, building on a previous analysis [1] of exact diagonalization of the space-discretized evolution operator for the study of properties of non-relativistic quantum systems, we present a substantial improvement to this method. We…