相关论文: Efficient Optimization of Low-Rank Antisymmetric P…
We investigated some variational methods to compute a wavefunction based on antisymmetric product of geminals (APG). The Waring decomposition on the APG wavefunction leads a finite sum of antisymmetrized geminal power (AGP) wavefunctions,…
We propose and implement an algorithm to calculate the norm and reduced density matrices of the antisymmetrized geminal power (AGP) of any rank with polynomial cost. Our method scales quadratically per element of the reduced density…
We develop a bivariational principle for an antisymmetric product of nonorthogonal geminals. Special cases reduce to the antisymmetric product of strongly-orthogonal geminals (APSG), the generalized valence bond-perfect pairing (GVB-PP),…
We show the transformation from a one-particle basis to a geminal basis, transformations between different geminal bases and demonstrate the Lie algebra of a geminal basis. From the basis transformations we express both the wave function…
We show that a simple correlated wave function, obtained by applying a Jastrow correlation term to an Antisymmetrized Geminal Power (AGP), based upon singlet pairs between electrons, is particularly suited for describing the electronic…
Wavefunctions constructed from electron-pair states can accurately model strong electron correlation effects and are promising approaches especially for larger many-body systems. In this article, we analyze the nature and the type of…
In this paper, we develop a variant of the well-known Gauss-Newton (GN) method to solve a class of nonconvex optimization problems involving low-rank matrix variables. As opposed to the standard GN method, our algorithm allows one to handle…
We present a new geminal product wave function ansatz where the geminals are not constrained to be strongly orthogonal nor to be of seniority zero. Instead, we introduce weaker orthogonality constraints between geminals which significantly…
We introduce a method for accurate quantum chemical calculations based on a simple variational wave function, defined by a single geminal that couples all the electrons into singlet pairs, combined with a real space correlation factor. The…
Optimizing over the set of orthogonal matrices is a central component in problems like sparse-PCA or tensor decomposition. Unfortunately, such optimization is hard since simple operations on orthogonal matrices easily break orthogonality,…
Metasurfaces are subwavelength-structured artificial media that can shape and localize electromagnetic waves in unique ways. The inverse design of these devices is a non-convex optimization problem in a high dimensional space, making global…
Geminal wavefunctions, introduced in the late 1950s, have long been recognized for their ability to compactly capture strong electron correlation. Despite their promise, they were historically overshadowed by more computationally efficient…
Product quantization (PQ) coupled with a space rotation, is widely used in modern approximate nearest neighbor (ANN) search systems to significantly compress the disk storage for embeddings and speed up the inner product computation.…
In this paper, we develop a class of antisymmetrized geminal power configuration interaction (AGP-CI) wave functions that extend the AGP framework by incorporating inter-geminal correlations through a CI expansion. To make these…
In this paper we introduce the algorithm and the fixed point hardware to calculate the normalized singular value decomposition of a non-symmetric matrices using Givens fast (approximate) rotations. This algorithm only uses the basic…
Symmetry-projected wave function methods capture static correlation by breaking and restoring the symmetries of a system. In this article, we present the symmetry-projected spin antisymmetrized geminal power (spin-AGP) state projected onto…
The authors propose a fast numerical renormalization group method --- the product wave function renormalization group (PWFRG) method --- for 1D quantum lattice models and 2D classical ones. A variational wave function, which is expressed by…
Variational approaches for the calculation of vibrational wave functions and energies are a natural route to obtain highly accurate results with controllable errors. However, the unfavorable scaling and the resulting high computational cost…
We present an implementation of the relativistic quantum-chemical density matrix renormalization group (DMRG) approach based on a matrix-product formalism. Our approach allows us to optimize matrix product state (MPS) wave functions…
Gravitational-wave astronomy of compact binaries relies on theoretical models of the gravitational-wave signal that is emitted as binaries coalesce. These models do not only need to be accurate, they also have to be fast to evaluate in…