Zobrazeno 1 - 10
of 29
pro vyhledávání: '"Nichols A. Romero"'
Publikováno v:
The Journal of Physical Chemistry A. 123:4465-4474
Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the level of density functional theory (DFT) usually relies on one of two approaches: conceptually more complex but computationally efficient projector a
Autor:
Ken-ichi Nomura, Kalyan Kumaran, Priya Vashishta, Aiichiro Nakano, Ying Li, Vitali Morozov, Nichols A. Romero, Joseph A. Insley, William A. Goddard, Rajiv K. Kalia
Reactive molecular dynamics (MD) simulation is a powerful research tool for describing chemical reactions. We eliminate the speed-limiting charge iteration in MD with a novel extended-Lagrangian scheme. The extended-Lagrangian reactive MD (XRMD) code
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bd4e9713fbdbbb650177908ab0fd74f9
https://resolver.caltech.edu/CaltechAUTHORS:20180406-113403066
https://resolver.caltech.edu/CaltechAUTHORS:20180406-113403066
Autor:
George Rojas, Elise Jennings, Vitali Morozov, Eric Pershey, Liza Booker, Kathy DiBennardi, Anouar Benali, Marta Garcia, Wei Jiang, Adam Scovel, Bill Allcock, Sreeranjani Ramprakash, Carissa Holohan, Yuri Alexeev, Ray Loy, Laura Wolf, Sudheer Chunduri, Nichols A. Romero, Janet Knowles, Zachary Nault, Lisa Childers, Richard Coffey, Christopher Knight, Derek Jensen, Michael E. Papka, Gabe West, Margaret Kaczmarski, Michael Zhang, Ben Lenard, Saumil Patel, Benjamin S. Allen, Venkatram Vishwanath, Beth Cerny, Timothy J. Williams, Álvaro Vázquez-Mayagoitia, Joseph A. Insley, Avanthi Mantrala, Preeti Malakar, Anping Liu, Graham D. Fletcher, Robert Scott, David E. Martin, Guillermo Mayorga, Joan Stover, Brian Toonen, Denise Nelson, Adrian Pope, Darin Wills, Ira Goldberg, Katherine Riley, Pragnesh Patel, Edouard Brooks, Renee Plzak, Cheetah Goletz, R. Douglas Waldron, James C. Osborn, Kalyan Kumaran, Silvio Rizzi, Hal Finkel, Paul Messina, Janet Jaseckas, Emily Shemon, Ramesh Balakrishnan, Jack O’Connell, Susan Gregurich, William Scullin, Mark R. Fahey, Scott Parker, Ti Leggett, Phil Carns, Ashley Boyle, Ginny Doyle, Ryan Milner, Tommie Jackson, Paul Coffman, Haritha Siddabathuni Som, Susan Coghlan, Kevin Harms, Jared Punzel, John ‘Skip’ Reddy, Andrew Cherry, Paul Rich, Tom Uram, James Collins, Mirek Suliba, Gordon McPheeters, Laural Briggs, Wanda Woods
Publikováno v:
Contemporary High Performance Computing ISBN: 9781351036863
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6defe81860f43fbd75d4dfa6efdac312
https://doi.org/10.1201/9781351036863-2
https://doi.org/10.1201/9781351036863-2
Autor:
Sungwook Hong, Kuang Liu, Ye Luo, Chunyang Sheng, Nichols A. Romero, William A. Goddard, Pankaj Rajak, Manaschai Kunaseth, Saber Naserifar, Subodh Tiwari, Rajiv K. Kalia, Ken-ichi Nomura, Aravind Krishnamoorthy, Fuyuki Shimojo, Aiichiro Nakano, Priya Vashishta
Publikováno v:
2018 IEEE/ACM 9th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems (scalA).
Reactive molecular dynamics is a powerful simulation method for describing chemical reactions. Here, we introduce a new generalized polarizable reactive force-field (ReaxPQ+) model to significantly improve the accuracy by accommodating the reorganiza
Publikováno v:
ACS applied materialsinterfaces. 10(43)
Lithium–sulfur (Li–S) batteries offer higher energy densities than most reported lithium-ion batteries. However, our understanding of Li–S battery is still largely unknown at the level of the nanoscale. The structural properties of Li–S mater
Autor:
Fuyuki Shimojo, Rajiv K. Kalia, Paul Messina, Aiichiro Nakano, Nichols A. Romero, Katherine Riley, Priya Vashishta
Publikováno v:
Computer. 48:33-41
As the scale of quantum molecular dynamics simulations has grown in time and system size, QMD codes must increase intranode and instruction-level parallelism to take advantage of emerging supercomputer architectures. The authors present one promising
Publikováno v:
Journal of Chemical Theory and Computation
van der Waals forces are notoriously difficult to account for from first principles. We have performed extensive calculations to assess the usefulness and validity of diffusion quantum Monte Carlo when predicting van der Waals forces. We present conv
Autor:
Jussi Enkovaara, Vitali Morozov, Ask Hjorth Larsen, Nichols A. Romero, Sameer Shende, Christian Glinsvad, Jens Jørgen Mortensen
Publikováno v:
Concurrency and Computation: Practice and Experience. 27:69-93
Density function theory DFT is the most widely employed electronic structure method because of its favorable scaling with system size and accuracy for a broad range of molecular and condensed-phase systems. The advent of massively parallel supercompu
Publikováno v:
ACM Transactions on Mathematical Software. 39:1-24
Parallelizing dense matrix computations to distributed memory architectures is a well-studied subject and generally considered to be among the best understood domains of parallel computing. Two packages, developed in the mid 1990s, still enjoy regula
Autor:
Lin Li, Jeffrey Greeley, Nichols A. Romero, Vitali Morozov, Frank Abild-Pedersen, Jens K. Nørskov, Karsten Wedel Jacobsen, Christian Glinsvad, Ask Hjorth Larsen
Publikováno v:
The Journal of Physical Chemistry Letters. 4:222-226
In this paper, we use density functional theory (DFT) calculations on highly parallel computing resources to study size-dependent changes in the chemical and electronic properties of platinum (Pt) for a number of fixed freestanding clusters ranging f