Related papers: Rooting the EDF method into the ab initio framewor…
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…
Predicting the properties of neutron-rich nuclei far from the valley of stability is one of the major challenges of modern nuclear theory. In heavy and superheavy nuclei, a difference of only a few neutrons is sufficient to change the…
The ab initio no-core shell model (NCSM) is extended to include a realistic three-body interaction in calculations for p-shell nuclei. The NCSM formalism is reviewed and new features needed in calculations with three-body forces are…
We show that the {\it ab initio} calculations of nuclear thermodynamics can be performed efficiently using lattice effective field theory. The simulations use a new approach called the pinhole trace algorithm to calculate thermodynamic…
Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…
First principles calculations of atomic nuclei based on microscopic nuclear forces derived from chiral effective field theory (EFT) have blossomed in the past years. A key element of such ab initio studies is the understanding and…
The accurate description of non-ideal quantum many-body systems is of prime importance for a host of applications within physics, quantum chemistry, material science, and related disciplines. At finite temperatures, the gold standard is…
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by…
Quantum mechanics based ab-initio molecular dynamics (MD) simulation schemes offer an accurate and direct means to monitor the time-evolution of materials. Nevertheless, the expensive and repetitive energy and force computations required in…
Giant resonances (GRs) are a striking manifestation of collective motions in mesoscopic systems such as atomic nuclei. Until recently, theoretical investigations have essentially relied on the (quasiparticle) random phase approximation…
We present a new method which combines Car-Parrinello and Born-Oppenheimer molecular dynamics in order to accelerate density functional theory based ab-initio simulations. Depending on the system a gain in efficiency of one to two orders of…
Nuclear matter is studied within the Density Functional Theory (DFT) framework. Our method employs a finite number of nucleons in a box subject to periodic boundary conditions, in order to simulate infinite matter and study its response to…
A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…
We present an overview of recent results and developments of the no-core shell model (NCSM), an ab initio approach to the nuclear many-body problem for light nuclei. In this approach, we start from realistic two-nucleon or two- plus…
In nuclear structure calculations, the choice of a limited model space, due to computational needs, leads to the necessity to renormalize the Hamiltonian as well as any transition operator. Here, we present a study of the renormalization…
This paper discusses the derivation of an effective shell-model hamiltonian starting from a realistic nucleon-nucleon potential by way of perturbation theory. More precisely, we present the state of the art of this approach when the…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
Shell-model calculations play a key role in elucidating various properties of nuclei. In general, those studies require a huge number of calculations to be repeated for parameter calibration and quantifying uncertainties. To reduce the…
The nuclei with 50 neutrons that lie between $^{78}$Ni and $^{100}$Sn have provided benchmark studies of the nuclear shell model for protons in the $\{0f_{5/2}, 1p_{3/2}, 1p_{1/2}, 0g_{9/2}\}$ model space. New Hamiltonians for this model…
Microscopically conserving reduced models of many-body systems have a long, highly successful history. Established theories of this type are the random-phase approximation for Coulomb fluids and the particle-particle ladder model for…