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We present a highly efficient and asymptotically linear-scaling graphic processing unit accelerated seminumerical exact-exchange method (sn-LinK). We go beyond our previous central processing unit-based method ( Laqua , H. ; Kussmann , J. ; Ochsenfeld , C. . 2018 , 14, 3451 - 3458 ) by employing our recently developed integral bounds ( Thompson , T. H. ; Ochsenfeld , C. . 2019 , 150, 044101 ) and high-accuracy numerical integration grid ( Laqua , H. ; Kussmann , J. ; Ochsenfeld , C. . 2018 , 149, 204111 ). The accuracy is assessed for several established test sets, providing errors significantly below 1m for the smallest grid. Moreover, a comprehensive performance analysis for large molecules between 62 and 1347 atoms is provided, revealing the outstanding performance of our method, in particular, for large basis sets such as the polarized quadruple-zeta level with diffuse functions.
This article was published in the following journal.
Name: Journal of chemical theory and computation
A novel method for the accurate and efficient calculation of interaction energies in weakly-bound complexes comprised of a large number of molecules is presented. The new ALMO+RPAd method circumvents ...
The surface area (SA) theory proposes that resting metabolic rate (RMR) scales with body mass, which parallels the exchange SA of organisms, and that a species with a larger scaling exponent of exchan...
We present a systematically improvable tensor hypercontraction (THC) factorization based on interpolative separable density fitting (ISDF). We illustrate algorithmic details to achieve this within the...
Calculation of vertical excitation energies by the adiabatic linear-response time-dependent density-functional theory (TDDFT) requires static Kohn-Sham potentials and exchange-correlation kernels. Whe...
Nuclear shielding calculations for local hybrid functionals (LHs) with position-dependent exact-exchange admixture within a coupled-perturbed Kohn-Sham (CPKS) framework have been implemented into the ...
This is a study to compare two different, but normally, used methods of colonoscopy in patients undergoing colonoscopy without sedation. There will be two arms in this study: WE (water exc...
This study evaluates the movement of the diaphragm (which is the main muscle used for breathing). It will compare two ultrasound modalities: linear ultrasound versus curvilinear ultrasound...
Patients with colorectal adenomas are suggested to receive polypectomy. A substantial number of adenomas may be missed in patients with polyps found by previous colonoscopy. And water exch...
This prospective randomized controlled trial is to compare evaluate the optimal procedure sequence among patients undergoing water exchange method colonoscopy.
The investigators want to compare the efficacy of plasma exchange treatment with using two different citrates ( 4% and 15% ) as anticoagulants in plasma exchange treatment. The efficacy o...
Membrane proteins that allow the exchange of chloride ions for bicarbonate ions across the cellular membrane. The action of specific antiporters in this class serve important functions such as allowing the efficient exchange of bicarbonate across red blood cell membranes as they passage through capillaries and the reabsorption of bicarbonate ions by the kidney.
A ubiquitous membrane transport protein found in the plasma membrane of diverse cell types and tissues, and in nuclear, mitochondrial, and Golgi membranes. It is the major integral transmembrane protein of the erythrocyte plasma membrane, comprising 25% of the total membrane protein. It exists as a dimer and performs the important function of allowing the efficient transport of bicarbonate across erythrocyte cell membranes in exchange for chloride ion.
Excessive accumulation of extravascular fluid in the lung, an indication of a serious underlying disease or disorder. Pulmonary edema prevents efficient PULMONARY GAS EXCHANGE in the PULMONARY ALVEOLI, and can be life-threatening.
High molecular weight, insoluble polymers which contain functional groups that are capable of undergoing exchange reactions (ION EXCHANGE) with either cations or anions.
A technique of operations research for solving certain kinds of problems involving many variables where a best value or set of best values is to be found. It is most likely to be feasible when the quantity to be optimized, sometimes called the objective function, can be stated as a mathematical expression in terms of the various activities within the system, and when this expression is simply proportional to the measure of the activities, i.e., is linear, and when all the restrictions are also linear. It is different from computer programming, although problems using linear programming techniques may be programmed on a computer.