Weber V - Search Results

1

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.

Kühne TD, Iannuzzi M, Del Ben M, Rybkin VV, Seewald P, Stein F, Laino T, Khaliullin RZ, Schütt O, Schiffmann F, Golze D, Wilhelm J, Chulkov S, Bani-Hashemian MH, Weber V, Borštnik U, Taillefumier M, Jakobovits AS, Lazzaro A, Pabst H, Müller T, Schade R, Guidon M, Andermatt S, Holmberg N, Schenter GK, Hehn A, Bussy A, Belleflamme F, Tabacchi G, Glöß A, Lass M, Bethune I, Mundy CJ, Plessl C, Watkins M, VandeVondele J, Krack M, Hutter J. Kühne TD, et al. Among authors: weber v. J Chem Phys. 2020 May 21;152(19):194103. doi: 10.1063/5.0007045. J Chem Phys. 2020. PMID: 33687235

2

Direct energy functional minimization under orthogonality constraints.

Weber V, VandeVondele J, Hutter J, Niklasson AM. Weber V, et al. J Chem Phys. 2008 Feb 28;128(8):084113. doi: 10.1063/1.2841077. J Chem Phys. 2008. PMID: 18315039 Free article.

3

Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method.

Weber V, Iannuzzi M, Giani S, Hutter J, Declerck R, Waroquier M. Weber V, et al. J Chem Phys. 2009 Jul 7;131(1):014106. doi: 10.1063/1.3156803. J Chem Phys. 2009. PMID: 19586095 Free article.

4

A smooth script-l1-norm sparseness function for orbital based linear scaling total energy minimization.

Weber V, Hutter J. Weber V, et al. J Chem Phys. 2008 Feb 14;128(6):064107. doi: 10.1063/1.2828507. J Chem Phys. 2008. PMID: 18282028

5

Semiempirical Molecular Dynamics (SEMD) I: Midpoint-Based Parallel Sparse Matrix-Matrix Multiplication Algorithm for Matrices with Decay.

Weber V, Laino T, Pozdneev A, Fedulova I, Curioni A. Weber V, et al. J Chem Theory Comput. 2015 Jul 14;11(7):3145-52. doi: 10.1021/acs.jctc.5b00382. Epub 2015 Jun 17. J Chem Theory Comput. 2015. PMID: 26575751

6

Molecular packing and chemical association in liquid water simulated using ab initio hybrid Monte Carlo and different exchange-correlation functionals.

Weber V, Merchant S, Dixit PD, Asthagiri D. Weber V, et al. J Chem Phys. 2010 May 28;132(20):204509. doi: 10.1063/1.3437061. J Chem Phys. 2010. PMID: 20515102 Free article.

7

Communication: Thermodynamics of water modeled using ab initio simulations.

Weber V, Asthagiri D. Weber V, et al. J Chem Phys. 2010 Oct 14;133(14):141101. doi: 10.1063/1.3499315. J Chem Phys. 2010. PMID: 20949978 Free article.

8

Energy gradients with respect to atomic positions and cell parameters for the Kohn-Sham density-functional theory at the Gamma point.

Weber V, Tymczak CJ, Challacombe M. Weber V, et al. J Chem Phys. 2006 Jun 14;124(22):224107. doi: 10.1063/1.2202105. J Chem Phys. 2006. PMID: 16784263

9

Linear scaling computation of the Fock matrix. VIII. Periodic boundaries for exact exchange at the Gamma point.

Tymczak CJ, Weber VT, Schwegler E, Challacombe M. Tymczak CJ, et al. J Chem Phys. 2005 Mar 22;122(12):124105. doi: 10.1063/1.1869470. J Chem Phys. 2005. PMID: 15836367

10

Higher-order response in O(N) by perturbed projection.

Weber V, Niklasson AM, Challacombe M. Weber V, et al. J Chem Phys. 2005 Jul 22;123(4):044106. doi: 10.1063/1.1944724. J Chem Phys. 2005. PMID: 16095345

Perturbed projection for linear scaling solution of the coupled-perturbed self-consistent-field equations [V. Weber, A.M.N. Niklasson, and M. Challacombe, Phys. Rev. Lett. 92, 193002 (2004)] is extended to the computation of higher-order static response properties. …

Perturbed projection for linear scaling solution of the coupled-perturbed self-consistent-field equations [V. Weber, A.M.N. Ni …

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