Related papers: Hybrid RHF/MP2 geometry optimizations with the Eff…
Using a Monte Carlo (MC) method, we study an effective model for the Fe(II)Fe(III) bimetallic oxalates. Within a hybrid quantum-classical MC algorithm, the Heisenberg S=2 and $S'=5/2$ spins on the Fe(II) and Fe(III) sites are updated using…
Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of…
We develop SOS-RILT-MP2, an efficient Gaussian-based periodic scaled opposite-spin second-order M{\o}ller-Plesset perturbation theory (SOS-MP2) algorithm that utilizes the resolution-of-the-identity approximation (RI) combined with the…
The recently proposed excitonic renormalization framework presents an alternative ansatz to elec- tronic structure theory of weakly interacting fragments. It makes use of absolutely localized orbitals and correlated states evaluated on…
Accurate interpolation of functions and derivatives is crucial in solving partial differential equations (PDEs). The Radial Basis Function (RBF) method has become an extremely popular and robust approach for interpolation on scattered data.…
Chromium thiophosphate (CrPS$_4$) is a layered two-dimensional antiferromagnetic semiconductor exhibiting intriguing spintronic and magneto-optical properties, yet its electronic band structure has remained experimentally uncharacterized.…
Embedding techniques allow the efficient description of correlations within localized fragments of large molecular systems, while accounting for their environment at a lower level of theory. We introduce FragPT2: a novel embedding framework…
This paper presents the results of a comprehensive study on the optimization of the optical system for independent amplitude and phase wavefront manipulation, which is based on a digital micromirror device implementation. The parameters of…
For the practical implementation of massive multiple-input multiple-output (MIMO) systems, the hybrid processing (precoding/combining) structure is promising to reduce the high cost rendered by large number of RF chains of the traditional…
We present a new, non-variational orbital-optimization scheme for the Antisymmetric Product of one-reference orbital Geminal wave function. Our approach is motivated by the observation that an orbital-optimized seniority-zero configuration…
Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient…
Efficient thermal management in high-power electronic devices requires cooling channel designs that provide high heat removal while satisfying strict spatial and manufacturing constraints. This study presents a two-stage hierarchical…
We have compared the performance of Grimme style DH/DSD and Zhang-Xu-Goddard type xDH/xDSD forms for double hybrids. In the DH and DSD forms, KS orbitals with elevated HF exchange and damped DFT correlation are used, while in the xDH and…
Orbital magnetization (OM) in Sierpinski carpet (SC) and triangle (ST) fractal is theoretically investigated by using Haldane model as a prototypical example. The OM calculation is performed following two distinct approaches; employing the…
This paper proposes a Riemannian Multiobjective Proximal Gradient Method (RMPGM) for composite optimization problems on manifolds. Unlike scalarization-based approaches, the proposed framework directly handles vector-valued objectives and…
In this work, we develop and analyze a higher-order finite element method for the multidimensional fragmentation equation. To the best of our knowledge, this is the first study to establish a rigorous, conforming finite element framework…
We present an algorithm and implementation of integral-direct, density-fitted Hartree-Fock (HF) and second-order M{\o}ller-Plesset perturbation theory (MP2) for periodic systems. The new code eliminates the formerly prohibitive storage…
We present an efficient preconditioner for the orbital minimization method when the Hamiltonian is discretized using planewaves (i.e., pseudospectral method). This novel preconditioner is based on an approximate Fermi operator projection by…
Reduced Basis Methods (RBMs) are frequently proposed to approximate parametric problem solutions. They can be used to calculate solutions for a large number of parameter values (e.g. for parameter fitting) as well as to approximate a…
Discrete combinatorial optimization consists in finding the optimal configuration that minimizes a given discrete objective function. An interpretation of such a function as the energy of a classical system allows us to reduce the…