Related papers: Solutions of the multiconfiguration Dirac-Fock equ…
The development of the relativistic all-order method where all single, double, and partial triple excitations of the Dirac-Hartree-Fock wave function are included to all orders of perturbation theory led to many important results for study…
We present the MCSCF version of density functional theory. Two sets of equations, which correspond to the CI and orbital relaxation respectively, are derived. An important feature is that the correlation potential of DFT for CI wavefunction…
We propose a mixed-configuration approximation based on single-band impurity solvers to efficiently study nonequilibrium multi-orbital systems at moderate computational cost. In this work, we merge the approach with the so-called auxiliary…
Multideterminant calculations have been performed on model systems to emphasize the role of many-body effects in the general description of charge quantization experiments. We show numerically and derive analytically that a closed-shell…
We present two efficient and intruder-free methods for treating dynamic correlation on top of general multi-configuration reference wave functions---including such as obtained by the density matrix renormalization group (DMRG) with large…
We present algebraic diagrammatic construction theory for simulating spin-orbit coupling and electron correlation in charged electronic states and photoelectron spectra. Our implementation supports Hartree-Fock and multiconfigurational…
Dirac's quantization of the Maxwell theory on non-commutative spaces has been considered. First class constraints were found which are the same as in classical electrodynamics. The gauge covariant quantization of the non-linear equations of…
Recently we showed that while the tensor force plays an important role in nuclear matter saturation in non-relativistic studies, it does not do so in relativistic studies. The reason behind this is the role of $M^*$, the sum of nucleon mass…
We examine the validity of the Fokker-Planck equation with linear force coefficients as an approximation to the kinetic equation of nucleation in homogeneous isothermal multicomponent condensation. Starting with a discrete equation of…
Classical model S_dc of Dirac particle S_D is constructed. S_D is the dynamic system described by the Dirac equation. Its classical analog S_dc is described by a system of ordinary differential equations, containing the quantum constant h…
We prove existence of multiple radial solutions to the Dirichlet problem for nonlinear equations involving the mean curvature operator in Lorentz-Minkowski space and a nonlinear term of concave-convex type. Solutions are found using…
We derive a reformulation of the linearized Arnowitt-Deser-Misner (ADM) equations as a Hodge-Dirac wave system with the divdiv complex, addressing challenges in numerical relativity such as gauge fixing, constraint propagation, and tensor…
Constrained mechanical multibody systems arise in many important applications like robotics, vehicle and machinery dynamics and biomechanics of locomotion of humans. These systems are described by the Euler-Lagrange equations which are…
The many-body problem is usually approached from one of two perspectives: the first originates from an action and is based on Feynman diagrams, the second is centered around a Hamiltonian and deals with quantum states and operators. The…
We establish soliton-like asymptotics for finite energy solutions to the Dirac equation coupled to a relativistic particle. Any solution with initial state close to the solitary manifold, converges in long time limit to a sum of traveling…
The Relativistic Mean Field (RMF) approach describing the motion of independent particles in effective meson fields is extended by a microscopic theory of particle vibrational coupling. It leads to an energy dependence of the relativistic…
The calculation of electronic properties of materials is an important task of solid state theory, albeit particularly difficult if electronic correlations are strong, for example in transition metals, their oxides and in f-electron systems.…
DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including range-separated theory), multiconfigurational…
Atomic properties such as field shift constants, magnetic dipole and electric quadrupole hyperfine structure constants, Land\'e $g_J$ factors, and electric quadrupole moments that are described by electronic operators with different ranks…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…