Related papers: Ab-initio Green's Functions Calculations of Atoms
By judicious use of extrapolations to the 1-particle basis set limit and $n$-particle calibration techniques, total atomization energies of molecules with up to four heavy atoms can be obtained with calibration accuracy (1 kJ/mol or better,…
The calculation of free energies from first principles in materials is a formidable task which enables the prediction of phase stability with high accuracy; these calculations are complicated in magnetic materials by the interplay of…
Density functional calculations can fail for want of an accurate exchange-correlation approximation. The energy can instead be extracted from a sequence of density functional calculations of conditional probabilities (CP-DFT). Simple CP…
The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate that such algorithms can be applied to problems of chemical…
The Quasiparticle Random Phase Approximation equations are solved taking into account the Pauli Principle at the expectation value level, and allowing changes in the mean field occupation numbers to minimize the energy while having the…
Density functional theory is a preferred microscopic method for calculation of nuclear properties over the whole nuclear chart. Besides ground-state properties, which are calculated by Hartree-Fock theory, nuclear excitations can be…
From perturbation theory, Green's functions are known for providing a simple and convenient access to the (complete) spectrum of atoms and ions. Having these functions available, they may help carry out perturbation expansions to any order…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
The response of a nucleus to an electromagnetic probe is a key quantity to simulate photabsorption or photodeexcitation processes. For large calculations at the scale of the entire mass table, this response can be estimated by linear…
A generally applicable approach for the calculation of relativistic one-electron properties with two-component wave functions is presented. The formalism is explicitly evaluated for the example of quasi-relativistic wavefunctions obtained…
The damping of a massless fermion coupled to a massless scalar particle at finite temperature is considered using the Braaten-Pisarski resummation technique. First the hard thermal loop diagrams of this theory are extracted and effective…
The Gaussian expansion method (GEM) is extensively applied to the calculations in the random-phase approximation (RPA). We adopt the mass-independent basis-set that has been tested in the mean-field calculations. By comparing the RPA…
The goal to describe plutonium phases from ``first principles'' calculation methods is complicated by the problem of 5f-electrons localization. While for early actinides (Th, U,Np) standard DFT (Density Functional Theory) description with…
We propose a new quantum computational way of obtaining a ground-state energy and expectation values of observables of interacting Hamiltonians. It is based on the combination of the adiabatic quantum evolution to project a ground state of…
We present a quantum kinetic approach for the time-resolved description of many-body effects in photoionization processes in atoms. The method is based on the non-equilibrium Green functions formalism and solves the Keldysh/Kadanoff-Baym…
The particle-particle random phase approximation (ppRPA) within the hole-hole channel was recently proposed as an efficient tool for computing excitation energies of point defects in solids [J. Phys. Chem. Lett. 2024, 15, 2757-2764]. In…
Large scale atomistic simulations with suitable interatomic potentials are widely employed by scientists or engineers of different areas. Quick generation of high-quality interatomic potentials is of urgent need under present circumstances,…
Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At…
An analysis shows that the ground state of the inhomogeneous system of interacting electrons in the static external field, which satisfies the thermodynamic limit, can be consistently described only using the Green function theory based on…
We combine the recently developed many-body Green's function theory for electrons and nuclei with the exact factorization of the wave function. The existing Born-Oppenheimer Green's functions are shown to be special cases of our exact…