Related papers: A Multilevel Method for Many-Electron Schr\"{o}din…
Clustering explores meaningful patterns in the non-labeled data sets. Cluster Ensemble Selection (CES) is a new approach, which can combine individual clustering results for increasing the performance of the final results. Although CES can…
We propose a modified coupled cluster Monte Carlo algorithm that stochastically samples connected terms within the truncated Baker--Campbell--Hausdorff expansion of the similarity transformed Hamiltonian by construction of coupled cluster…
Quantum spin systems with strong geometric restrictions give rise to rich quantum phases such as valence bond solids and spin liquid states. However, the geometric restrictions often hamper the application of sophisticated numerical…
Electron pairs have an illustrious history in chemistry, from powerful concepts to understanding structural stability and reactive changes, to the promise of serving as building blocks of quantitative descriptions of the electronic…
A paramount goal in the field of nuclear physics is to unify ab-initio treatments of bound and unbound states. The position-space quantum Monte Carlo (QMC) methods have a long history of successful bound state calculations in light systems…
We propose a novel stochastic algorithm that randomly samples entire rows and columns of the matrix as a way to approximate an arbitrary matrix function using the power series expansion. This contrasts with existing Monte Carlo methods,…
The extended Hubbard model in the atomic limit (AL-EHM) on a square lattice with periodic boundary conditions is studied with use of the Monte Carlo (MC) method. Within the grand canonical ensemble the phase and order-order boundaries for…
The paper presents the multipole expansion for the electron-nucleus scattering cross section at high energies within the framework of the unified electroweak theory. The electroweak currents of the nucleus are expanded into the simple…
We develop a new envelope-function formalism to describe electrons in slowly-varying inhomogeneously strained semiconductor crystals. A coordinate transformation is used to map a deformed crystal back to geometrically undeformed structure…
Many experimental systems consist of large ensembles of uncoupled or weakly interacting elements operating as a single whole; this is the case in many experimental systems in nano-optics and plasmonics including colloidal solutions,…
Broad resonances are a unique phenomenon in nuclear many-body systems. Theoretical studies usually involve the continuum degree of freedom, which drastically increases the model space of calculations, and may lead to non-convergence or…
A balanced description of both static and dynamic correlations in electronic systems with nearly degenerate low-lying states presents a challenge for multi-configurational methods on classical computers. We present here a quantum algorithm…
We review our calculation method, Gaussian expansion method (GEM), and its applications to various few-body (3- to 5-body) systems such as 1) few-nucleon systems, 2) few-body structure of hypernuclei, 3) clustering structure of light nuclei…
We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out…
Accurate numerical solutions for the Schr\"odinger equation are of utmost importance in quantum chemistry. However, the computational cost of current high-accuracy methods scales poorly with the number of interacting particles. Combining…
We show how an embedded many-body expansion (EMBE) can be used to calculate accurate \emph{ab initio} energies of water clusters and ice structures using wavefunction-based methods. We use the EMBE described recently by Bygrave \emph{et…
Alpha($^{4}$He)-cluster models have often been used to describe light nuclei. Towards the application to multi-cluster systems involving heavy clusters, we study the relative wave functions of the $\alpha+^{16}$O and $\alpha+^{40}$Ca…
Identifying a suitable set of descriptors for modeling physical systems often utilizes either deep physical insights or statistical methods such as compressed sensing. In statistical learning, a class of methods known as structured sparsity…
Based on the canonical Lang-Firsov transformation of the Hamiltonian we develop a very efficient quantum Monte Carlo algorithm for the Holstein model with one electron. Separation of the fermionic degrees of freedom by a reweighting of the…
As it has become common to use many computer cores in routine applications, finding good ways to parallelize popular algorithms has become increasingly important. In this paper, we present a parallelization scheme for Markov chain Monte…