Related papers: Unphysical Solutions in Coupled-Cluster-Based Rand…
Projected Hartree-Fock theory provides an accurate description of many kinds of strong correlations but does not properly describe weakly-correlated systems. On the other hand, single-reference methods such as configuration interaction or…
Junctions of multiple one-dimensional quantum wires of interacting electrons have received considerable theoretical attention as a basic constituent of quantum circuits. While results have been obtained on these models using bosonization…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…
We present an excited-state-specific coupled-cluster approach in which both the molecular orbitals and cluster amplitudes are optimized for an individual excited state. The theory is formulated via a pseudoprojection of the traditional…
We propose a multireference linearized coupled cluster theory using matrix product states (MPS-LCC) which provides remarkably accurate ground-state energies, at a computational cost that has the same scaling as multireference configuration…
We extend ring-polymer molecular dynamics (RPMD) to allow for the direct simulation of general, electronically non-adiabatic chemical processes. The kinetically constrained (KC) RPMD method uses the imaginary-time path-integral…
The variational cluster approximation (VCA) proposed by M. Potthoff {\it et al.} [Phys. Rev. Lett. {\bf 91}, 206402 (2003)] is extended to electron or spin systems with nonlocal interactions. By introducing more than one source field in the…
The recent extensions of the covariant energy density functional theory with the quasiparticle-vibration coupling (QVC) are reviewed. Formulation of the Quasiparticle Random Phase Approximation (QRPA) in the relativistic framework is…
Coupled-cluster theory with single and double excitations (CCSD) is a promising ab initio method for the electronic structure of three-dimensional metals, for which second-order perturbation theory (MP2) diverges in the thermodynamic limit.…
Understanding the interplay between screening, electronic correlations, and collective excitations is essential for the design of two-dimensional quantum materials. Here, we present a comprehensive first-principles study of more than 60…
This work presents a first time accurate calculation of the magnetic dipole hyperfine structure constants for the ground state and some low-lying excited states of Pb$^+$. By comparing different levels of approximation with experimental…
Coupled equations for even and odd particle number correlation functions are set up via the equation of motion method. For the even particle number case this leads to self-consistent RPA (SCRPA) equations already known from the literature.…
It is well known that within self-consistent Random Phase Approximation (RPA) on top of Hartree-Fock (HF), the translational symmetry should be restored. Due to approximations at the level of the practical implementation, this restoration…
The discrete-dipole approximation (DDA) is a flexible technique for computing scattering and absorption by targets of arbitrary geometry. In this paper we perform systematic study of various non-stationary iterative (conjugate gradient)…
The cluster mean-field approximations are performed, up to 13 cluster sizes, to study the critical behavior of the driven pair contact process with diffusion (DPCPD) and its precedent, the PCPD in one dimension. Critical points are…
We study the low-energy collective excitations and dynamical response functions of weakly coupled random antiferromagnetic spin-1/2 chains. The interchain coupling leads to Neel order at low temperatures. We use the real-space…
Autonomous motion planning is challenging in multi-obstacle environments due to nonconvex collision avoidance constraints. Directly applying numerical solvers to these nonconvex formulations fails to exploit the constraint structures,…
Phase separation of the ultrasoft restricted primitive model (URPM) with Gaussian charges is re-investigated in the random phase approximation (RPA)---the 'Level A' approximation discussed by Nikoubashman, Hansen and Kahl [J. Chem. Phys.…
Numerous numerical studies have shown that geminal-based methods are a promising direction to model strongly correlated systems with low computational costs. Several strategies have been introduced to capture the missing dynamical…
A relativistic coupled-cluster (RCC) theory is implemented to study electron impact excitations of atomic species. As a test case, the electron impact excitations of the $3s ~ ^2S_{1/2} - 3p ~ ^2P_{1/2;3/2}$ resonance transitions are…