Edward F Valeev

发表

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.

Xiao Wang, Daniel G A Smith, Lori A Burns, 2017, Journal of chemical theory and computation.

Clustered Low-Rank Tensor Format: Introduction and Application to Fast Construction of Hartree-Fock Exchange.

Justus A. Calvin, Edward F. Valeev, Edward F Valeev, 2015, Journal of chemical theory and computation.

Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals.

Frank Neese, Edward F. Valeev, Edward F Valeev, 2015, The Journal of chemical physics.

Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structure.

Ashutosh Kumar, Jinmei Zhang, Chong Peng, 2020, The Journal of chemical physics.

Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple.

Frank Neese, Edward F. Valeev, Edward F Valeev, 2014, The Journal of chemical physics.

Explicitly correlated R12/F12 methods for electronic structure.

Edward F. Valeev, Edward F Valeev, Liguo Kong, 2012, Chemical reviews.

HEAT: High accuracy extrapolated ab initio thermochemistry.

Juana Vázquez, Jürgen Gauss, Attila Tajti, 2004, The Journal of chemical physics.

Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory.

Frank Neese, Edward F. Valeev, Edward F Valeev, 2016, The Journal of chemical physics.

Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods?

Frank Neese, Edward F. Valeev, Edward F Valeev, 2011, Journal of chemical theory and computation.

Second-order Møller-Plesset theory with linear R12 terms (MP2-R12) revisited: auxiliary basis set method and massively parallel implementation.

Edward F. Valeev, Curtis L Janssen, Edward F Valeev, 2004, The Journal of chemical physics.

Perturbative correction for the basis set incompleteness error of complete-active-space self-consistent field.

Edward F. Valeev, Edward F Valeev, Liguo Kong, 2010, The Journal of chemical physics.

SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory.

Frank Neese, Edward F. Valeev, Kantharuban Sivalingam, 2016, The Journal of chemical physics.

Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework.

Justus A. Calvin, Edward F. Valeev, Edward F Valeev, 2016, The journal of physical chemistry. A.

Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation.

Edward F. Valeev, Edward F Valeev, 2008, Physical chemistry chemical physics : PCCP.

Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD(T)R12 model.

Edward F. Valeev, Edward F Valeev, T Daniel Crawford, 2008, The Journal of chemical physics.

Low-order tensor approximations for electronic wave functions: Hartree-Fock method with guaranteed precision.

Edward F. Valeev, Edward F Valeev, Florian A Bischoff, 2011, The Journal of chemical physics.

SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals.

Frank Neese, Edward F. Valeev, Edward F Valeev, 2016, The Journal of chemical physics.

Universal perturbative explicitly correlated basis set incompleteness correction.

Edward F. Valeev, Edward F Valeev, Martin Torheyden, 2009, The Journal of chemical physics.

Computing many-body wave functions with guaranteed precision: the first-order Møller-Plesset wave function for the ground state of helium atom.

Edward F. Valeev, Robert J Harrison, Edward F Valeev, 2012, The Journal of chemical physics.

Adaptive Steered Molecular Dynamics of the Long-Distance Unfolding of Neuropeptide Y.

Rigoberto Hernandez, Edward F. Valeev, Gungor Ozer, 2010, Journal of chemical theory and computation.

Estimates of the ab initio limit for pi-pi interactions: the benzene dimer.

C David Sherrill, Edward F. Valeev, Edward F Valeev, 2002, Journal of the American Chemical Society.