相关论文: An efficient method for strongly correlated electr…

The current work presents a new single-reference method for capturing at the same time the static and dynamic electron correlation. The starting-point is a determinant wavefunction formed with natural orbitals obtained from a new…

State-of-the-art many-body wave function techniques rely on heuristics to achieve high accuracy at an attainable cost to solve the many-body Schr\"odinger equation. By far the most common property used to assess accuracy has been the total…

We report calculations of the superfluid pairing gap in neutron matter for the $^1S_0$ components of the Reid soft-core $V_6$ and the Argonne $V_{4}'$ two-nucleon interactions. Ground-state calculations have been carried out using the…

We transpose an idea of 't Hooft from its context of Yang and Mills' theory of strongly interacting quarks to that of strongly correlated electrons in transition metal oxides and show that a Hubbard model of N interacting electron species…

In this article, we report a fully ab initio variational Monte Carlo study of the linear, and periodic chain of Hydrogen atoms, a prototype system providing the simplest example of strong electronic correlation in low dimensions. In…

The direct variational optimization of the two-electron reduced density matrix (2RDM) can provide a reference-independent description of the electronic structure of many-electron systems that naturally captures strong or nondynamic…

We report benchmark results for one-dimensional (1D) atomic and molecular systems interacting via the Coulomb operator $|x|^{-1}$. Using various wavefunction-type approaches, such as Hartree-Fock theory, second- and third-order…

We present efficient algorithms for computing the $N$-point correlation functions (NPCFs) of random fields in arbitrary $D$-dimensional homogeneous and isotropic spaces. Such statistics appear throughout the physical sciences, and provide a…

The transition into a strongly-correlated regime of 3 fermions trapped in a one-dimensional harmonic potential is investigated. This interesting, but little-studied system, allows us to identify characteristic features of the regime, some…

We present a general method to study weak-coupling instabilities of a large class of interacting electron models in a controlled and unbiased way. Quite generally, the electron gas is unstable towards a superconducting state even in the…

Strongly correlated systems have long been a central and highly non-trivial topic in condensed matter physics. At the non-interacting level, strong correlation can be associated with powerful (near) degeneracies between occupied and…

Based on recent progress on fermionic exchange symmetry we propose a way to develop new functionals for reduced density matrix functional theory. For some settings with an odd number of electrons, by assuming saturation of the inequalities…

A combined density and first-order reduced-density-matrix (1RDM) functional method is proposed for the calculation of potential energy curves (PECs) of molecular multibond dissociation. Its 1RDM functional part, a pair density functional,…

The equation of state (EOS) of dense matter in neutron stars (NSs) remains uncertain, particularly at supra-nuclear densities where complex nuclear interactions and the potential presence of exotic matter, like hyperons, come into play. The…

Oxide heterostructures are versatile platforms with which to research and create novel functional nanostructures. We successfully develop one-dimensional (1D) quantum-wire devices using quantum point contacts on MgZnO/ZnO heterostructures…

We review theoretical concepts and models for materials with strongly correlated d- or f electrons. We discuss low-energy effective models and the renormalized band method for Ce-based Kondo lattice systems. They are applied to the analysis…

Strongly correlated electrons on an Apollonian network are studied using the Hubbard model. Ground-state and thermodynamic properties, including specific heat, magnetic susceptibility, spin-spin correlation function, double occupancy and…

We have integrated density functional theory (DFT) into quantitative convergent-beam electron diffraction (QCBED) to create a synergy between experiment and theory called QCBED-DFT. This synergy resides entirely in the electron density…

Neutron-rich isotopes in the sdpf space with Z < 15 require modifications to derived effective interactions to agree with experimental data away from stability. A quantitative justification is given for these modifications due to the weakly…

Nuclear quantum effects are essential for correctly describing hydrogen-rich materials at high pressures. Superconducting hydrides and ice are prime examples of such systems, requiring the inclusion of lattice anharmonicity and nuclear…