Related papers: Simple regularization scheme for multi-reference d…
The multi-reference alignment (MRA) problem entails estimating an image from multiple noisy and rotated copies of itself. If the noise level is low, one can reconstruct the image by estimating the missing rotations, aligning the images, and…
Current models of inter-nucleon interactions are built within the frame of Effective Field Theories (EFTs). Contrary to traditional nuclear potentials, EFT interactions require a renormalization of their parameters in order to derive…
Density Functional Theory (DFT) is one of the most used ab initio theoretical frameworks in materials science. It derives the ground state properties of a multi-atomic ensemble directly from the computation of its one-particle density \nr…
The first nonperturbative version of the multireference driven similarity renormalization group (MR-DSRG) theory [C. Li and F. A. Evangelista, J. Chem. Theory Comput. $\mathbf{11}$, 2097 (2015)] is introduced. The renormalization group…
The Ziegler-Rauk-Baerends multiplet sum method (MSM) assumes that density-functional theory (DFT) provides a good description of states dominated by a single determinant. It then uses symmetry to add static correlation to DFT. In our…
An efficient approach to calculate approximate pure-state and transition reduced density matrices in the framework of the multireference relativistic Fock-space coupled cluster (FS CC) theory is proposed. The method is based on the…
In three dimensional scattering, the energy continuum wavefunction is obtained by utilizing two independent solutions of the reference wave equation. One of them is typically singular (usually, near the origin of configuration space). Both…
The dielectric response function and its inverse are crucial physical quantities in materials science. We propose an accurate and efficient strategy to invert the dielectric function matrix. The GW approximation, a powerful approach to…
The purpose of this paper is to present new classes of function systems as part of multiresolution analyses. Our approach is representation theoretic, and it makes use of generalized multiresolution function systems (MRSs). It further…
Mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) has recently emerged as an attractive electronic-structure method for studying photochemical processes, given that it bridges the computational efficiency of…
We present an efficient and systematically convergent approach to all-electron real-time time-dependent density functional theory (TDDFT) calculations using a mixed basis, termed as enriched finite element (EFE) basis. The EFE basis…
The density matrix renormalization group (DMRG) method and its applications to finite temperatures and two-dimensional systems are reviewed. The basic idea of the original DMRG method, which allows precise study of the ground state…
Nowadays, the availability of large-scale data in disparate application domains urges the deployment of sophisticated tools for extracting valuable knowledge out of this huge bulk of information. In that vein, low-rank representations…
The functional-renormalization-group aided density-functional theory (FRG-DFT) is applied to the two-dimensional homogeneous electron gas (2DHEG). The correlation energy of the 2DHEG is derived as a function of the Wigner-Seitz radius $…
The development of systematic effective field theories (EFTs) for nuclear forces and advances in solving the nuclear many-body problem have greatly improved our understanding of dense nuclear matter and the structure of finite nuclei. For…
The exact renormalization group (ERG) is formulated implementing the decimation of degrees of freedom by means of a particular momentum integration measure. The definition of this measure involves a distribution that links this decimation…
We introduce a new notion of "regularity structure" that provides an algebraic framework allowing to describe functions and / or distributions via a kind of "jet" or local Taylor expansion around each point. The main novel idea is to…
Multiple kernel learning (MKL), structured sparsity, and multi-task learning have recently received considerable attention. In this paper, we show how different MKL algorithms can be understood as applications of either regularization on…
A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…
Ideal density-functional approximations (DFAs) should account for dynamic, static, and nondynamic correlation. While common DFAs struggle with the latter two, the Ziegler-Rauk-Baerends-Daul multiplet sum method (MSM) provides a pragmatic…