Related papers: LibppRPA: An Open-Source Library for Particle-Part…
Attaining a reliable complete basis set (CBS) limit remains a significant challenge in ab initio correlated electronic-structure calculations. Building on our previous work for atoms and diatomic molecules, we present a finite-element (FE)…
We introduce a class of algorithms, termed proximal interacting particle Langevin algorithms (PIPLA), for inference and learning in latent variable models whose joint probability density is non-differentiable. Leveraging proximal Markov…
We have developed a fully consistent framework for calculations in the Quasiparticle Random Phase Approximation (QRPA) with $NN$ interactions from the Similarity Renormalization Group (SRG) and other unitary transformations of realistic…
We present PyRPL, an open source software package that allows the implementation of automatic digital feedback controllers for quantum optics experiments on commercially available, affordable FPGA boards. Our software implements the digital…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
The dynamical effects of ground state correlations for excitation energies and transition strengths near the superfluid phase transition are studied in the soluble two level pairing model, in the context of the particle-particle self…
Standard approximations for the exchange-correlation (XC) functional in Kohn-Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to strongly-correlated electronic systems. Partition-DFT (PDFT) is…
The electron pair approximation offers a resource efficient variational quantum eigensolver (VQE) approach for quantum chemistry simulations on quantum computers. With the number of entangling gates scaling quadratically with system size…
The coherent potential approximation (CPA) is extended to describe satisfactorily the motion of particles in a random potential which is spatially correlated and smoothly varying. In contrast to existing cluster-CPA methods, the present…
Recently there has been a renewed interest in the calculation of exact-exchange and RPA correlation energies for realistic systems. These quantities are main ingredients of the so-called EXX/RPA+ scheme which has been shown to be a…
The longitudinal and transverse nuclear responses to inclusive electron scattering reactions are analyzed within the Random Phase Approximation (RPA) framework. Several residual interactions are considered and it is shown that the exchange…
In this paper, a novel non-intrusive probabilistic power flow (PPF) analysis method based on the low-rank approximation (LRA) is proposed, which can accurately and efficiently estimate the probabilistic characteristics (e.g., mean,…
The complicated ways in which electrons interact in many-body systems such as molecules and materials have long been viewed through the lens of local electron correlation and associated correlation functions. However, quantum information…
Collective nuclear excitations, like giant resonances, are sensitive to nuclear deformation, as evidenced by alterations in their excitation energies and transition strength distributions. A common theoretical framework to study these…
A finite rank separable approximation for the particle-hole RPA calculations with Skyrme interactions is extended to take into account the pairing. As an illustration of the method energies and transition probabilities for the quadrupole…
Searching through chemical space is an exceptionally challenging problem because the number of possible molecules grows combinatorially with the number of atoms. Large, autoregressive models trained on databases of chemical compounds have…
Free energies play a central role in characterising the behaviour of chemical systems and are among the most important quantities that can be calculated by molecular dynamics simulations. Solvation free energies in various organic solvents,…
The random phase approximation (RPA) to the correlation energy is extended to fractional occupations and its performance examined for exact conditions on fractional charges and fractional spins. RPA satisfies the constancy condition for…
We present an object-oriented Python library for computation of properties of highly-excited Rydberg states of alkali atoms. These include single-body effects such as dipole matrix elements, excited-state lifetimes (radiative and black-body…
The Exascale Computing Project (ECP) is invested in co-design to assure that key applications are ready for exascale computing. Within ECP, the Co-design Center for Particle Applications (CoPA) is addressing challenges faced by…