Related papers: Exploring Avenues Beyond Revised DSD Functionals: …
Relativistic Continuum Random Phase Approximation (CRPA) is used to investigate collective excitation phenomena in several spherical nuclei along the periodic table. We start from relativistic mean field calculations based on a covariant…
We propose a long-range corrected hybrid meta-GGA functional, based on a global hybrid meta-GGA functional, M05 [Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Phys. 123, 161103 (2005)], and empirical atom-atom dispersion corrections.…
A general result is presented on the lack of second order corrections and on the form of the leading order Floquet quasi-energies in the high-frequency approximation for a two-level driven system. Then, by a perturbative approach in the…
The practical utility of M{\o}ller-Plesset (MP) perturbation theory is severely constrained by the use of Hartree-Fock (HF) orbitals. It has recently been shown that use of regularized orbital-optimized MP2 orbitals and scaling of MP3…
The direct ring coupled-cluster doubles (drCCD)-based random phase approximation (RPA) has provided an attractive framework for the development and application of RPA-related methods. However, a potential unphysical solution issue recently…
The random phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange energy, represents the state-of-the-art exchange-correlation functional within density-functional theory (DFT). However, the standard…
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…
Motivated by precision counting of BPS black holes, we analyze six-derivative couplings in the low energy effective action of three-dimensional string vacua with 16 supercharges. Based on perturbative computations up to two-loop,…
The widespread use of (generalized) Kohn-Sham density functional theory (KS-DFT) lies in the fact that hierarchical sets of approximations of the exchange-correlation (XC) energy functional can be designed, offering versatile choices to…
Benchmarks that span a broad swath of chemical space, such as GMTKN55, are very useful for assessing progress in the quest for more universal DFT functionals. We find that the WTMAD2 metrics for a great number of functionals show a clear…
We calculate the full density response function, and from it the long-wavelength acoustic dispersion for a two-dimensional system of strongly coupled point dipoles interacting through a 1/r^3 potential at arbitrary degeneracy. Such a system…
Accurately modeling seismic wave attenuation is critical for ground response analyses (GRAs), which aim to replicate local site effects in ground motions. However, theoretical transfer functions (TTFs) from GRAs often overestimate empirical…
We provide a rigorous derivation of a class of double-hybrid approximations, combining Hartree-Fock exchange and second-order Moller-Plesset correlation with a semilocal exchange-correlation density functional. These double-hybrid…
Electronic design automation (EDA) addresses placement, routing, timing analysis, and power-integrity verification for integrated circuits. Learning methods -- attention (Transformer) and reinforcement learning (RL) -- have recently emerged…
We develop and test methods that include second and third-order perturbation theory (MP3) using orbitals obtained from regularized orbital-optimized second-order perturbation theory, $\kappa$-OOMP2, denoted as MP3:$\kappa$-OOMP2. Testing…
We study higher-derivative corrections to the graviton scattering amplitude in M-theory, via the stress tensor correlator of 3d $\mathcal{N} =8$ $\text{U}(N)_k\times \text{U}(N)_{-k}$ ABJM theory (dual to graviton scattering in M-theory on…
Second-order Moller-Plesset perturbation theory (MP2) for ab initio simulations of solids is often limited by divergence or over-correlation issues, particularly in metallic, narrow-gap, and dispersion-stabilized systems. We develop and…
We develop a high order reconstructed discontinuous approximation (RDA) method for solving a mixed formulation of the quad-curl problem in two and three dimensions. This mixed formulation is established by adding an auxiliary variable to…
A microscopic formalism is developed that includes the coupling to two particle-hole phonons in the particle-hole propagator by extending the dressed random phase approximation (DRPA) equation for a finite system. The resulting formalism is…
The random phase approximation (RPA) as formulated as an orbital-dependent, fifth-rung functional within the density functional theory (DFT) framework offers a promising approach for calculating the ground-state energies and the derived…