#### Filter Results:

- Full text PDF available (5)

#### Publication Year

2006

2017

- This year (5)
- Last 5 years (13)
- Last 10 years (17)

#### Publication Type

#### Co-author

#### Journals and Conferences

Learn More

- Robert J. Harrison, Gregory Beylkin, +22 authors Yukina Yokoi
- SIAM J. Scientific Computing
- 2016

MADNESS (multiresolution adaptive numerical environment for scientific simulation) is a high-level software environment for solving integral and differential equations in many dimensions that usesâ€¦ (More)

- Toru Shiozaki, Muneaki Kamiya, So Hirata, Edward F. Valeev
- The Journal of chemical physics
- 2008

The explicitly correlated coupled-cluster singles and doubles (CCSD-R12) and related methods-its linearized approximation CCSD(R12) and explicitly correlated second-order Moller-Plesset perturbationâ€¦ (More)

- T. Daniel Crawford, C. David Sherrill, +8 authors Wesley D. Allen
- Journal of Computational Chemistry
- 2007

PSI3 is a program system and development platform for ab initio molecular electronic structure computations. The package includes mature programming interfaces for parsing user input, accessingâ€¦ (More)

- Justus A. Calvin, Cannada A. Lewis, Edward F. Valeev
- IA3@SC
- 2015

A task-based formulation of Scalable Universal Matrix Multiplication Algorithm (SUMMA), a popular algorithm for matrix multiplication (MM), is applied to the multiplication of hierarchy-free,â€¦ (More)

- Justus A. Calvin, Edward F. Valeev
- ArXiv
- 2015

Distributed-memory matrix multiplication (MM) is a key element of algorithms in many domains (machine learning, quantum physics). Conventional algorithms for dense MM rely on regular/uniform dataâ€¦ (More)

- Jinmei Zhang, Edward F. Valeev
- Journal of chemical theory and computation
- 2012

We assessed the performance of our perturbative explicitly correlated coupled-cluster method, CCSD(T)F12, for accurate prediction of chemical reactivity. The reference data included reaction barrierâ€¦ (More)

- Toru Shiozaki, Muneaki Kamiya, So Hirata, Edward F. Valeev
- The Journal of chemical physics
- 2009

Efficient computer codes for the explicitly correlated coupled-cluster (CC-R12 or F12) methods with up to triple (CCSDT-R12) and quadruple excitations (CCSDTQ-R12), which take account of the spin,â€¦ (More)

- Fabijan PavoÅ¡eviÄ‡, Chong Peng, Joseph Vincent Ortiz, Edward F. Valeev
- The Journal of chemical physics
- 2017

We present an explicitly correlated formalism for the second-order single-particle Green's function method (GF2-F12) that does not assume the popular diagonal approximation and describes the energyâ€¦ (More)

- Fabijan PavoÅ¡eviÄ‡, Chong Peng, Peter Pinski, Christoph Riplinger, Frank Neese, Edward F. Valeev
- The Journal of chemical physics
- 2017

In this work, we present a linear scaling formulation of the coupled-cluster singles and doubles with perturbative inclusion of triples (CCSD(T)) and explicitly correlated geminals. The linearâ€¦ (More)

- Vladislav G Lisnyak, Alexander S Kucherenko, Edward F. Valeev, Sergei G. Zlotin
- The Journal of organic chemistry
- 2015

A new efficient and highly recyclable organocatalyst has been developed for asymmetric cross-aldol reactions under neat conditions in ketone-ketone, ketone-aldehyde, and aldehyde-aldehyde systems.â€¦ (More)