Related papers: Rooting the EDF method into the ab initio framewor…
We show an $\textit{ab initio}$ construction of the energy density functional (EDF) for electron systems using the functional renormalization group. The correlation energies of the homogeneous electron gas given in our framework reproduce…
We present an \textit{ab initio} study of nuclear structure in the island of inversion around neutron number $N=20$, using multishell effective Hamiltonians derived from the valence-space in-medium similarity renormalization group approach…
Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…
The ab-initio many-body method suggested in the preceding paper is applied to the 3d transition metals Fe, Co, Ni, and Cu. We use a linearized muffin-tin orbital calculation to determine Bloch functions for the Hartree one-particle…
We describe an efficient quantum embedding framework for realistic ab initio density matrix embedding (DMET) calculations in solids. We discuss in detail the choice of orbitals and mapping to a lattice, treatment of the virtual space and…
We utilize the many-body potentials developed by Sutton and Chen(1990) within the context of the tight-binding approach to study the bulk properties of metals and metal alloys in molecular dynamics (MD) simulations. In the simulations of…
The \emph{ab initio} path integral Monte Carlo (PIMC) approach is one of the most successful methods in quantum many-body theory. A particular strength of this method is its straightforward access to imaginary-time correlation functions…
We apply two ab initio many-body methods based on Gutzwiller wave functions, i.e., correlation matrix renormalization theory (CMRT) and Gutzwiller conjugate gradient minimization (GCGM), to the study of crystalline phases of atomic…
Recent advances in both theoretical and computational methods have enabled large-scale, precision calculations of the properties of atomic nuclei. With the growing complexity of modern nuclear theory, however, also comes the need for novel…
We review the basic ideas of the dynamical mean field theory (DMFT) and some of the insights into the electronic structure of strongly correlated electrons obtained by this method in the context of model Hamiltonians. We then discuss the…
Gaussian process (GP) emulator has been used as a surrogate model for predicting force field and molecular potential, to overcome the computational bottleneck of molecular dynamics simulation. Integrating both atomic force and energy in…
Recent astronomical observations, nuclear-reaction experiments, and microscopic calculations have placed new constraints on the nuclear equation of state (EoS) and revealed that most nuclear structure models fail to satisfy those…
The recently introduced coupled cluster (CC) downfolding techniques for reducing the dimensionality of quantum many-body problems recast the CC formalism in the form of the renormalization procedure allowing, for the construction of…
Thermalization and its breakdown in interacting quantum many-body systems are governed by mid-spectrum eigenstates, which are typically accessible only in small system sizes amenable to exact diagonalization. Here we demonstrate that the…
The current generation of covariant mean-field models has had many successes in calculations of bulk observables for medium to heavy nuclei, but there remain many open questions. New challenges are confronted when trying to systematically…
Recently it was argued that it might be possible treat the conventional nuclear structure problem -- nonrelativistic point nucleons interacting through a static and rather singular potential -- as an effective theory in a shell-model basis.…
Quantum simulations of photoexcited low-dimensional systems are pivotal for understanding how to functionalize and integrate novel two-dimensional (2D) materials in next-generation optoelectronic devices. First principles predictions are…
In this work, we present a new version of the Bohr collective Hamiltonian for triaxial nuclei within Deformation-Dependent Mass formalism (DDM) using the Hulth\'en potential. We shall call the developed model Z(5)-HD. Analytical expressions…
We incorporate explicit, non-perturbative treatment of spin-orbit coupling into ab initio auxiliary-field quantum Monte Carlo (AFQMC) calculations. The approach allows a general computational framework for molecular and bulk systems in…
We propose a way to improve energy density functionals (EDFs) in the density functional theory based on the combination of the inverse Kohn--Sham method and the density functional perturbation theory. Difference between the known EDF and…