相关论文: Combining extrapolation with ghost interaction cor…

Background: Collective excitations of nuclei and their theoretical descriptions provide an insight into the structure of nuclei. Replacing traditional phenomenological interactions with unitarily transformed realistic nucleon-nucleon…

We introduce an approach to improve single-reference coupled cluster theory in settings where the Aufbau determinant is absent from or plays only a small role in the true wave function. Using a de-excitation operator that can be efficiently…

Reduced density matrix functional theory (RDMFT) calculations are usually implemented in a decoupled manner, where the orbital and occupation optimizations are repeated alternately. Typically, orbital updates are performed using the unitary…

Current-spin density functional theory (CSDFT) provides a framework to describe interacting many-electron systems in a magnetic field which couples to both spin- and orbital-degrees of freedom. Unlike in usual (spin-) density functional…

We investigate the performance of the range-separated hybrid (RSH) scheme, which combines long-range Hartree-Fock (HF) and a short-range density-functional approximation (DFA), for calculating photoexcitation/photoionization spectra of the…

Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static external potential. In practice, the exact density functional for…

We combine recent advances in excited state variational principles, fast multi-Slater Jastrow methods, and selective configuration interaction to create multi-Slater Jastrow wave function approximations that are optimized for individual…

We present and discuss some ideas concerning an ``average-pair-density functional theory'', in which the ground-state energy of a many-electron system is rewritten as a functional of the spherically and system-averaged pair density. These…

We investigate whether Effective Field Theory (EFT) approaches, which have been useful in examining inflation and dark energy, can also be used to establish a systematic approach to inflationary reheating. We consider two methods. First, we…

Effective field theories have been successful in describing nuclei up to the alpha particle but face significant challenges for larger nuclei due to leading-order instabilities. These issues can be addressed with the introduction of a fake…

We investigate the impact of dissipation on the energy balance in the electron dynamics of metal clusters excited by strong electro-magnetic pulses. The dynamics is described theoretically by Time-Dependent Density-Functional Theory (TDDFT)…

We present a general procedure for obtaining progressively more accurate functional expressions for the electron self-energy by iterative solution of Hedin's coupled equations. The iterative process starting from Hartree theory, which gives…

Excited state quantum phase transitions (ESQPTs) are generalizations of quantum phase transitions (QPTs) to excited levels. They are associated with local divergences in the density of states. Here, we investigate how the presence of an…

Various aspects of the application of Effective Field Theory (EFT) to the Nucleon-Nucleon (NN) interaction are considered. We look for contributions beyond One Pion Exchange which are predicted by Chiral Symmetry. Using the formalism of the…

We discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory (DFT). Our approach is to correct the DFT eigenvalues via the electrostatic energy…

Gaussian process regression has recently emerged as a powerful, system-agnostic tool for building global potential energy surfaces (PES) of polyatomic molecules. While the accuracy of GP models of PES increases with the number of potential…

For the paradigmatic case of H2-dissociation we compare state-of-the-art many-body perturbation theory (MBPT) in the GW approximation and density-functional theory (DFT) in the exact-exchange plus random-phase approximation for the…

We discuss an efficient approach to excited electronic states within ab-initio many-body perturbation theory (MBPT). Quasiparticle corrections to density-functional theory result from the difference between metallic and non-metallic…

We consider the effects of electron-hole interaction, 2D confinement and applied electric field on direct allowed transitions in III-V semiconductors, with InGaAs as a study case. Instead of Coulomb interaction, we use Gaussian potential.…

Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…