National Science Foundation Summer Research Programs for Undergraduate
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Core Software Blocks in Quantum Chemistry: Tensors and Integrals Workshop Program
Core Software Blocks in Quantum Chemistry: Tensors and Integrals Workshop Program Start: Sunday, May 7, 2017 afternoon. Resort check-in at 4:00 pm. Finish: Wednesday, May 10, noon Lectures are in Scripps, posters are in Heather. Sunday 6:00-7:00: Dinner 7:30-9:00 Opening session 7:30–7:45 Anna Krylov (USC): “MolSSI and some lessons from previous workshop, goals of the workshop” 7:45-8:00 Theresa Windus (Iowa): “Mission of the Molecular Science Consortium” 8:00-9:00 Introduction of participants: 2 min presentation, can have one slide (send in advance) 9:00-10:30 Reception and posters Monday Breakfast: 7:30-9:00 9:00-11:45 Session I: Overview of tensors projects and current developments (moderator Daniel Smith) 9:00-9:10 Daniel Smith (MolSSI): Overview of tensor projects 9:10-9:30 Evgeny Epifanovsky (Q-Chem): Overview of Libtensor 9:30-9:50 Ed Solomonik: "An Overview of Cyclops Tensor Framework" 9:50-10:10 Ed Valeev (VT): "TiledArray: A composable massively parallel block-sparse tensor framework" 10:10-10:30 Coffee break 10:30-10:50 Devin Matthews (UT Austin): "Aquarius and TBLIS: Orthogonal Axes in Multilinear Algebra" 10:50-11:10 Karol Kowalskii (PNNL, NWChem): "NWChem, NWChemEX , and new tensor algebra systems for many-body methods" 11:10-11:30 Peng Chong (VT): "Many-body toolkit in re-designed Massively Parallel Quantum Chemistry package" 11:30-11:55 Moderated discussion: "What problems are we *still* solving?” Lunch: 12:00-1:00 Free time for unstructured discussions 5:00 Posters (coffee/tea) Dinner: 6-7:00 7:15-9:00 Session II: Computer -
Q-Chem 4.0 User's Manual
Q-Chem User's Manual Version 4.0.1 September, 2012 Version 4.0.1 September, 2012 Q-Chem User's Guide This version was edited by: Dr. Andrew Gilbert, Dr. Emil Proynov, and Prof. Anna Krylov Version 4.0 was edited by: Dr. Emil Proynov, Dr. Jing Kong, and Prof. John Herbert with contributions from those listed in the New Features Section 1.6.2 Version 3.2 was edited by: Dr. Yihan Shao with contributions from: Dr. Nick Besley (Partial Hessian) Dr. David Casanova (SF-XCIS) Dr. Jeng-Da Chai (Variations of !B97 functional) Dr. Deborah Crittenden (Wigner intracule) Dr. Evgeny Epifanovsky (Coupled-cluster parallelization) Prof. Steve Gwaltney (Onsager) Prof. John Herbert (LRC-DFT) Prof. Cherri Hsu (Electron transfer analysis) Dr. Rustam Khaliullin (ALMO, EDA, CTA) Dr. Ester Livshits (BNL functional) Dr. Alek Marenich (SM8) Prof. Young Min Rhee (SOS-CIS(D), SOS-CIS(D0)) Prof. David Sherrill (DFT-D) Dr. Vitalii Vanovschi (Distributed multipole analysis) Prof. Troy van Voorhis (Constrained DFT, Onsager, RCA) Dr. Lee Woodcock (QM/MM hessian) 3 Version 3.1 was edited by: Dr. Andrew Gilbert with contributions from: Dr. Greg Beran (Coupled-cluster active space methods) Prof. Dan Chipman and Dr. Shawn T. Brown (SS(V)PE solvation model) Dr. Laszlo Fusti-Molnar (Fourier Transform Coulomb Method) Prof. Martin Head-Gordon (Auxiliary bases, SOS MP2, perfect and imperfect pairing) Prof. John Herbert (Ab initio dynamics, Born-Oppenheimer dynamics) Dr. Jing Kong (Fast XC calculations) Prof. Anna Krylov (EOM methods) Dr. Joerg Kussman and Prof. Dr. Christian Ochsenfeld (Linear scaling NMR and optical properties) Dr. -
Distinguished Scientists and Engineers from Underrepresented Groups Speakers Program
College of Science & Engineering Distinguished Scientists and Engineers from Underrepresented Groups Speakers Program 4 p.m. Wednesday, Feb. 18, 2015, 401/402 Walter Library or online at https://umconnect.umn.edu/csespeakers/ Professor Anna Krylov University of Southern California, Los Angeles Who Holds Us Back? A Personal Account of Cultural and Societal Obstacles Facing Women Pursuing Careers in Science The progress toward gender equality in high-profile careers has been slow—women are still under-represented in the workforce and, in particular, in science, technology, engineering and math (STEM) fields. Moreover, the distribution of women in industry and academe is uneven: there are fewer women in top positions. Even when holding the same position, women are not equally compensated and their achievements often do not receive the recognition they deserve. Different aspects of gender inequality in science will be discussed; the issues will be illustrated with quantitative examples. Issues such as gender schemas, stereotypes, and biases continue to pose obstacles for advancement of women in science. The societal pressures that still exist even in developed countries contribute to the problem of leaky pipeline. Better understanding of the problem is the first step toward a solution. Anna Krylov was born in Donetsk, Ukraine. She is a professor of chemistry at the University of Southern California (USC), working in the area of theoretical and computational quantum chemistry. She received her master’s degree in chemistry from the Moscow State University and her doctorate from the Hebrew University of Jerusalem. As a post-doctoral associate, she worked with Professor Martin Head-Gordon’s group at the University of California, Berkeley, and became involved in electronic structure theory and method development targeting bond-breaking and excited states. -
ENTIRE 2003 Annual Report
2003 ANNUAL REPORT ALFRED P. SLOAN FOUNDATION 1 CONTENTS 2003 Grants and Activities Science and Technology 4 Fellowships 4 Sloan Research Fellowships 4 Direct Support of Research 8 Theoretical Neurobiology 8 Computational Molecular Biology 8 Astrophysics 9 Limits to Knowledge 10 Census of Marine Life 11 Other Science 16 History of Science and Technology 18 Standard of Living and Economic Performance 19 Industries 19 Industry Centers 19 Business Organizations 25 Globalization 26 Competitiveness 27 Nonprofit Sectors 29 Universities 29 Assessment of Government Performance 30 Workplace, Workforce and Working Families 35 Workplace 35 Workforce and Working Families 41 Education and Careers in Science and Technology 44 Scientific and Technical Careers 44 Anytime, Anyplace Learning 44 Professional Master’s Degrees 49 Information about Careers 52 Retention 52 Science and Engineering Workforce 53 Education for Minorities and Women 54 Minorities 54 Women 56 Public Understanding of Science and Technology 58 Books 58 Sloan Technology Book Series 58 Radio 60 2 Public Television 60 Commercial Television and Films 62 Theater 64 New Media 65 Selected National Issues and The Civic Program 66 Selected National Issues 66 Bioterrorism 66 Federal Statistics 72 The Civic Program 73 Additional Grants 75 2003 Financial Report Financial Review 77 Auditors’ Report 78 Balance Sheets 79 Statements of Activities 80 Statements of Cash Flows 81 Notes to Financial Statements 82 Schedules of Management and Investment Expenses 85 3 SCIENCE AND TECHNOLOGY FELLOWSHIPS Sloan Research Fellowships $4,680,000 The Sloan Research Fellowship Program aims to stimulate fundamental research by young scholars with outstanding promise to contribute significantly to the advancement of knowledge. -
Q–Chem User's Manual
Q{Chem User's Manual Version 3.0 March 2006 Version 3.0 April 2006 Q-Chem User's Guide This edition edited by: Dr Andrew Gilbert Contributions from: Greg Beran (Coupled{cluster active space methods) Prof. Dan Chipman and Dr Shawn T. Brown (SS(V)PE solvation model) Dr Laszlo Fusti{Molnar (Fourier Transform Coulomb Method) Prof. Martin Head{Gordon (Auxiliary bases, SOS MP2, perfect and imperfect pairing) Dr John Herbert (Ab initio dynamics, Born{Oppenheimer dynamics) Dr Jing Kong (Fast XC calculations) Prof. Anna Krylov (EOM methods) Dr Joerg Kussman and Prof. Dr Christian Ochsenfeld (Linear scaling NMR and optical properties) Dr Ching Yeh Lin (Anharmonic Corrections) Rohini Lochan (SOS and MOS{MP2) Prof. Vitaly Rassolov (Geminal Models) Ryan Steele (Dual basis methods) Dr Yihan Shao (Integral algorithm improvements, QM{MM and improved TS finder) This is a revised and expanded version of the previous (2.1) edition, written by: Dr Jeremy Dombroski Prof. Martin Head-Gordon Dr Andrew Gilbert Published by: Customer Support: Q-Chem, Inc. Telephone: (724) 325-9969 5001 Baum Blvd Facsimile: (724) 325-9560 Suite 690 email: [email protected] Pittsburgh, PA 15213 website: http://www.q{chem.com Q-Chem is a trademark of Q{Chem, Inc. All rights reserved. The information in this document applies to version 3.0 of Q-Chem. This document version generated on May 5, 2006. Copyright 2006 Q-Chem, Inc. This document is protected under the U.S. Copyright Act of 1976 and state trade secret laws. Unauthorized disclosure, reproduction, distribution, or use is prohibited and may violate federal and state laws.