Related papers: A Parallel Computing Method for the Coupled-Cluste…
We present a parallel solver for numerical constraint satisfaction problems (NCSPs) that can scale on a number of cores. Our proposed method runs worker solvers on the available cores and simultaneously the workers cooperate for the search…
We present an ab initio study of electronically excited states of three-dimensional solids using Gaussian-based periodic equation-of-motion coupled-cluster theory with single and double excitations (EOM-CCSD). The explicit use of…
The amount of available data about complex systems is increasing every year, measurements of larger and larger systems are collected and recorded. A natural representation of such data is given by networks, whose size is following the size…
We report the first implementation of the frequency-dependent electric dipole-electric dipole polarizability for 1D periodic systems computed with the coupled cluster with single and double excitations (CCSD) method with periodic boundary…
We present our successful implementation of the quantum electrodynamics coupled-cluster method with single and double excitations (QED-CCSD) for electronic and bosonic amplitudes, covering both individual and mixed excitation processes…
Multicomponent systems are defined as chemical systems that require a quantum mechanical description of two or more different types of particles. Non-Born-Oppenheimer electron-nuclear interactions in molecules, electron-hole interactions in…
Distributed Computation has been a recent trend in engineering research. Parallel Computation is widely used in different areas of Data Mining, Image Processing, Simulating Models, Aerodynamics and so forth. One of the major usage of…
The analytic gradient theory for both iterative and non-iterative coupled-cluster approximations that include connected quadruple excitations is presented. These methods include, in particular, CCSDT(Q), which is an analog of the well-known…
The accurate description of doubly-excited states using conventional electronic structure methods is remarkably challenging, primarily because such excited states require the inclusion of doubly or higher excited configurations or the…
Porous electrodes are widely used in electrochemical systems, where accurately determining electric potentials, particularly overpotentials, is essential for understanding electrode behavior. At the macroscopic scale, porous electrodes are…
In this article, we present two different parallel Swendsen-Wang Cluster(SWC) algorithms using message-passing interface(MPI). One is based on Master-Slave Parallel Model(MSPM) and the other is based on Data-Parallel Model(DPM). A speedup…
Loop scheduling techniques aim to achieve load-balanced executions of scientific applications. Dynamic loop self-scheduling (DLS) libraries for distributed-memory systems are typically MPI-based and employ a centralized chunk calculation…
In finite-size scaling analyses of Monte Carlo simulations of second-order phase transitions one often needs an extended temperature range around the critical point. By combining the parallel tempering algorithm with cluster updates and an…
The development of a quadratic unitary coupled-cluster singles and doubles (qUCCSD) based self-consistent polarization propagator method is reported. We present a simple strategy for truncating the commutator expansion of the UCC…
We derive and implement a new way of solving coupled cluster equations with lower computational scaling. Our method is based on decomposition of both amplitudes and two electron integrals, using a combination of tensor hypercontraction and…
We introduce a new equation-of-motion coupled-cluster method based on a pair coupled-cluster doubles (pCCD) reference, termed frozen-pair EOM-CCSD (EOM-fpCCSD). This approach combines the computational efficiency of the pCCD ansatz with a…
In this paper we solve on GPUs massive problems with large amount of data, which are not appropriate for solution with the SIMD technology. For the given problem we consider a three-level parallelization. The multithreading of CPU is used…
We recently proposed a novel approach to converging electronic energies equivalent to high-level coupled-cluster (CC) computations by combining the deterministic CC($P$;$Q$) formalism with the stochastic configuration interaction (CI) and…
Unitary coupled cluster (UCC), originally developed as a variational alternative to the popular traditional coupled cluster method, has seen a resurgence as a functional form for use on quantum computers. However, the number of excitors…
In this tutorial-style review we discuss basic concepts of coupled cluster theory and recent developments that increase its computational efficiency for calculations of molecules, solids and materials in general. We will touch upon the…