Related papers: Describing Strong Correlation with Block-Correlate…
Heavy atom compounds represent a challenge for computational chemistry, due to the need for simultaneous treatment of relativistic and correlation effects. Often such systems exhibit also strong correlation which hampers the application of…
Multiview clustering (MVC) segregates data samples into meaningful clusters by synthesizing information across multiple views. Moreover, deep learning-based methods have demonstrated their strong feature learning capabilities in MVC…
The Empirical Valence Bond (EVB) method offers a suitable framework to obtain reactive potentials through the coupling of non-reactive force fields. However, most of the implemented functional forms for the coupling terms depend on complex…
We simulated the 3-band Hubbard model using the Constrained Path Monte Carlo (CPMC) method in search for a possible superconducting ground state. The CPMC is a ground state method which is free of the exponential scaling of computing time…
We present a formulation of the Constrained Path Monte Carlo (CPMC) method for fermions that uses trial wave-functions that include many-body effects. This new formulation allows us to implement a whole family of generalized mean-field…
The Continuum-Discretized Coupled-Channels (CDCC) has been successfully employed to describe elastic and breakup of nuclear reactions induced by weakly bound projectiles. In this contribution, we review some other, less widespread…
We demonstrate that coupled-cluster singles-and-doubles Green's function (GFCCSD) method is a powerful and prominent tool drawing the electronic band structures and the total energies, which many theoretical techniques struggle to…
Recent years have witnessed the rapid development of block coordinate update (BCU) methods, which are particularly suitable for problems involving large-sized data and/or variables. In optimization, BCU first appears as the coordinate…
The method of block coordinate gradient descent (BCD) has been a powerful method for large-scale optimization. This paper considers the BCD method that successively updates a series of blocks selected according to a Markov chain. This kind…
The variational quantum eigensolver has been proposed as a low-depth quantum circuit that can be employed to examine strongly correlated systems on today's noisy intermediate-scale quantum computers. We examine details associated with the…
In this paper, we provide a unified iteration complexity analysis for a family of general block coordinate descent (BCD) methods, covering popular methods such as the block coordinate gradient descent (BCGD) and the block coordinate…
Modern cyber-physical systems (CPS) integrate physics, computation, and learning, demanding modeling frameworks that are simultaneously composable, learnable, and verifiable. Yet existing approaches treat these goals in isolation: causal…
We propose a statistical tool to compare the scaling behaviour of turbulence in pairs of molecular cloud maps. Using artificial maps with well defined spatial properties, we calibrate the method and test its limitations to ultimately apply…
Coupled cluster theory is a vital cornerstone of electronic structure theory and is being applied to ever-larger systems. Stochastic approaches to quantum chemistry have grown in importance and offer compelling advantages over traditional…
Coupled cluster theory is the method of choice for weakly correlated systems. But in the strongly correlated regime, it faces a symmetry dilemma, where it either completely fails to describe the system, or has to artificially break certain…
An extensive analysis has been carried out of the performance of standard families of basis sets with the hierarchy of coupled cluster methods CC2, CCSD, CC3 and CCSDT in computing selected Oxygen, Carbon and Nitrogen K-edge (vertical) core…
With automated measurements, large data sets can be assembled with relative ease. Often these data sets have a large degree of variance. Nonetheless, we hope to find groups within the data set with shared distinguishing characteristics.…
We study the single impurity Anderson model by means of cluster perturbation theory and the variational cluster approach (VCA). An expression for the VCA grand potential for a system in a non interacting bath is presented. Results for the…
We consider a new formulation of the stochastic coupled cluster method in terms of the similarity transformed Hamiltonian. We show that improvement in the granularity with which the wavefunction is represented results in a reduction in the…
A new approach has been used to explain the experimental data for the $^{12}$C+$^{12}$C system over a wide energy range in the laboratory system from 32.0 MeV to 126.7 MeV. This new coupled-channels based approach involves replacing the…