Many-Body Expanded Full Configuration Interaction. II. Strongly Correlated Regime

In this second part of our series on the recently proposed many-body expanded full configuration interaction (MBE-FCI) method, we introduce the concept of multideterminantal expansion references. Through theoretical arguments and numerical validations, the use of this class of starting points is shown to result in a focussed compression of the MBE decomposition of the FCI energy, thus allowing chemical problems dominated by strong correlation to be addressed by the method. The general applicability and performance enhancements of MBE-FCI are verified for standard stress tests such as the bond dissociations in H$_2$O, N$_2$, C$_2$, and a linear H$_{10}$ chain. Furthermore, the benefits of employing a multideterminantal expansion reference in accelerating calculations of high accuracy are discussed, with an emphasis on calculations in extended basis sets. As an illustration of this latter quality of the MBE-FCI method, results for H$_2$O and C$_2$ in basis sets ranging from double- to pentuple-$\zeta$ quality are presented, demonstrating near-ideal parallel scaling on up to almost $25000$ processing units.Comment: 41 pages, 4 tables, 10 figures, 1 SI attached as an ancillary fil

Hubungan Persepsi Siswa Terhadap Punishment Yang Diberikan Guru Dan Kecerdasan Emosi Dengan Kedisiplinan

This study aimed to determine the relationship of students' perceptions of punishment given to teachers and emotional intelligence with discipline. The subjects of this study were junior high school students of Kristen Petra 3 Surabaya eight grade, totaling 127 students. Data collection tools used in this study was scale of students' perception of punishment provided by the teacher, scale of emotional intelligence, and scale of discipline. Based on anareg, obtained anareg correlation coefficient F = 1.085, p = 0.341 (p > 0.05). This means that together there is no relationship between students' perceptions of punishment given to teachers and emotional intelligence discipline. Independent variable partial test students' perception of the teacher's punishment resulted in p = 0.155 (p > 0.05), this shows the independent variable students' perceptions of teachers' punishment given nothing to do with discipline. Partial test of emotional intelligence independent variable produces a p-value = 0.584 (at p > 0.05), the independent variables of emotional intelligence showed no relationship with the discipline

Many-Body Expanded Full Configuration Interaction. I. Weakly Correlated Regime

Over the course of the past few decades, the field of computational chemistry has managed to manifest itself as a key complement to more traditional lab-oriented chemistry. This is particularly true in the wake of the recent renaissance of full configuration interaction (FCI)-level methodologies, albeit only if these can prove themselves sufficiently robust and versatile to be routinely applied to a variety of chemical problems of interest. In the present series of works, performance and feature enhancements of one such avenue towards FCI-level results for medium to large one-electron basis sets, the recently introduced many-body expanded full configuration interaction (MBE-FCI) formalism [J. Phys. Chem. Lett., 8, 4633 (2017)], will be presented. Specifically, in this opening part of the series, the capabilities of the MBE-FCI method in producing near-exact ground state energies for weakly correlated molecules of any spin multiplicity will be demonstrated.Comment: 38 pages, 7 tables, 3 figures, 1 SI attached as an ancillary fil

Study to develop improved methods to detect leakage in fluid systems, phase 3

Research was undertaken to design and fabricate a prototype flight weight ultrasonic contact sensor leak detection system and to perform the necessary testing to collect enough data to establish design parameters and develop necessary baseline operating characteristics. The prototype system consists of five channels and is capable for monitoring frequencies from 1 KHz to 110 KHz

Virtual orbital many-body expansions: A possible route towards the full configuration interaction limit

In the present letter, it is demonstrated how full configuration interaction (FCI) results in extended basis sets may be obtained to within sub-kJ/mol accuracy by decomposing the energy in terms of many-body expansions in the virtual orbitals of the molecular system at hand. This extension of the FCI application range lends itself to two unique features of the current approach, namely that the total energy calculation can be performed entirely within considerably reduced orbital subspaces and may be so by means of embarrassingly parallel programming. Facilitated by a rigorous and methodical screening protocol and further aided by expansion points different from the Hartree-Fock solution, all-electron numerical results are reported for H$_2$O in polarized core-valence basis sets ranging from double-$\zeta$ (10 $e$, 28 $o$) to quadruple-$\zeta$ (10 $e$, 144 $o$) quality.Comment: 20 pages, 3 figures, 1 table. * With respect to the original arXiv version (v1), the present version of the letter contains updated results. The original TZ and QZ values were unfortunately in error due to a subtle PySCF bug, which has since then been fixe

Advanced 3-D viscous SSME turbine rotor stator CFD algorithms

Current Space Shuttle Main Engine (SSME) high pressure fuel turbopump problems have generated a desire to analyze the flow field of rotating machinery. The status of Computational Fluid Dynamics (CFD) has reached the point that soon the capability to solve unsteady three-dimensional viscous flow fields will be at hand. The work presented involves upgrading the computational efficiency of an operational three-dimensional algorithm. The modifications include algorithm development, algorithm approximation and acceleration, and special coding optimizations. The overall result of these modifications has reduced processing time by nearly 80%

An Introduction to Virginia\u27s New Rules of Criminal Practice and Procedure

On January 1, 1972 the new Virginia Rules of Criminal Practice and Procedure became effective, some three and one-half years after the President of the Virginia State Bar Association appointed a Special Committee to draft these proposed Rules. Mr. Justice Thomas C. Gordon, Jr., was appointed Chairman of the Committee in June of 1968. Peter C. Manson, Professor of Criminal Law at the University ,of.Virginia,acted as consultant for the Committee and he made available special student assistants who were invaluable with their research. In addition, two judges of courts of record with criminal jurisdiction, the Honorable Edmund P. Simpkins, Jr., and the Honorable William W. Sweeney, served on the Committee as well as two commonwealth\u27s attorneys and a member of the Attorney General\u27s staff. Three defense attorneys and a former judge of a court not of record comprised the rest of the Committee, giving it, at least theoretically, a balanced approach. After one year of work the Committee reported to the State Bar Association at its annual meeting in July of 1969. The Bar Association endorsed the Rules, and they were submitted to the Chief Justice of the Supreme Court of Virginia. After almost two years of hearings and recommendations from the Judicial Council, the Common- wealth\u27s Attorneys\u27 Association; the Criminal.Bar Section of the Virginia State Bar and the Attorney General\u27s Office, the Rules were adopted by the Supreme Court on June 15, 1971, to become effective on January 1, 1972

Virginia Criminal Procedure

Professor Ronald J. Bacigal of the T.C. Williams School of Law has made a valuable contribution to the criminal justice system with the recent publication of this book. Not only is the book well-written, but it is succinct and of a size that will easily fit into a lawyer\u27s briefcase to accompany him to court. The manner in which the book is written is such that it can be readily understood by laymen interested in the law or used as the text for a course on criminal procedure in law school or college, and yet the book is detailed enough and specific enough that its most valuable potential use is for the everyday practitioner of criminal law. The talent to serve all of these different purposes within the confines of one short book is unique, and Professor Bacigal is to be commended for it. No novice Virginia criminal lawyer fresh from law school should undertake to represent a citizen accused of a crime without having this handy book in his library