Related papers: Efficient evaluation of AGP reduced density matric…
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 show how to construct a linearly independent set of antisymmetrized geminal power (AGP) states, which allows us to rewrite our recently introduced geminal replacement models as linear combinations of non-orthogonal AGPs. This greatly…
In our previous study, we proposed the low-rank antisymmetric product of geminals (APG) method, which reconstructs the wavefunction by extracting only the important eigenvalues from the APG wave function. However, its practical application…
There has been recent interest in the deployment of ab initio density matrix renormalization group computations on high performance computing platforms. Here, we introduce a reformulation of the conventional distributed memory ab initio…
The antisymmetrized geminal power (AGP) wavefunction has a long history and is known by different names in various chemical and physical problems. There has been recent interest in using AGP as a starting point for strongly correlated…
Electronic structure methods typically benefit from symmetry breaking and restoration, specially in the strong correlation regime. The same goes for Ans\"atze on a quantum computer. We develop a unitary coupled cluster method on the…
The antisymmetrized geminal power (AGP) wave function has a long history and considerable conceptual appeal, but in many situations its accuracy is wanting. Here, we consider a form of configuration interaction (CI) based upon the AGP wave…
We present an efficient implementation of the Density Matrix Renormalization Group (DMRG) algorithm that includes an optimal ordering of the proton and neutron orbitals and an efficient expansion of the active space utilizing various…
We propose a new method for computing the eigenvalue decomposition of a dense real normal matrix $A$ through the decomposition of its skew-symmetric part. The method relies on algorithms that are known to be efficiently implemented, such as…
The Density Matrix Renormalization Group (DMRG) has become a powerful numerical method that can be applied to low-dimensional strongly correlated fermionic and bosonic systems. It allows for a very precise calculation of static, dynamical…
We apply the density matrix renormalization group (DMRG) method to a non-equilibrium problem: the asymmetric exclusion process in one dimension. We study the stationary state of the process to calculate the particle density profile…
The density-matrix renormalization group (DMRG) is a numerical algorithm for the efficient truncation of the Hilbert space of low-dimensional strongly correlated quantum systems based on a rather general decimation prescription. This…
The Density Matrix Renormalization Group (DMRG) has become a powerful numerical method that can be applied to low-dimensional strongly correlated fermionic and bosonic systems. It allows for a very precise calculation of static, dynamic and…
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…
The generalized density matrix (GDM) method is used to calculate microscopically the parameters of the collective Hamiltonian. Higher order anharmonicities are obtained consistently with the lowest order results, the mean field…
Positive semi-definite matrices commonly occur as normal matrices of least squares problems in statistics or as kernel matrices in machine learning and approximation theory. They are typically large and dense. Thus algorithms to solve…
In previous research, we tested the wave function format of a linear combination of several antisymmetrized geminal power states. A numerical problem in the geminal matrices was noted, which made the total energies of electronic systems…
We extend the active space decomposition method, recently developed by us, to more than two active sites using the density matrix renormalization group algorithm. The fragment wave functions are described by complete or restricted…
In this paper, we develop a polynomial time algorithm to compute a Dulmage-Mendelsohn-type decomposition of a matrix partitioned into submatrices of rank at most $1$.
A biorthonormal-block density-matrix renormalization group algorithm is proposed to accurately compute properties of large-scale non-Hermitian many-body systems, in which a renormalized-space partition of the non-Hermitian reduced density…