Results 111 to 120 of about 31,764 (209)

Making PLUMED Fly: A Tutorial on Optimizing Performance. [PDF]

J Phys Chem B
Rapetti D, Bonomi M, Camilloni C, Bussi G, Tribello GA.   +4 more
europepmc   +1 more source

Toward cardiac electrophysiology digital twins with an efficient open source scalable solver on GPU clusters. [PDF]

Sci Rep
Berg LA, Oliveira RS, Camps J, de Lima LMR, de Oliveira Campos J, Wang ZJ, Doste R, Bueno-Orovio A, Dos Santos RW, Rodriguez B.   +9 more
europepmc   +1 more source

A Novel Implementation of CCSD Analytic Gradients Using Cholesky Decomposition of the Two-Electron Integrals and Abelian Point-Group Symmetry. [PDF]

J Phys Chem A
Melega L, Nottoli T, Gauss J, Lipparini F.   +3 more
europepmc   +1 more source

Acceleration of the Relativistic Dirac-Kohn-Sham Method with GPU: A Pre-Exascale Implementation of BERTHA and PyBERTHA. [PDF]

J Chem Theory Comput
Storchi L, Bellentani L, Hammond J, Orlandini S, Pacifici L, Antonini N, Belpassi L.   +6 more
europepmc   +1 more source

Capabilities of the 3D-MLSI software tool in superconducting neuron design. [PDF]

Beilstein J Nanotechnol
Tarasova IE, Shuravin NS, Karelina LN, Razorenov FA, Zhardetsky EN, Ionin AS, Khapaev MM, Bol'ginov VV.   +7 more
europepmc   +1 more source

Specx: a C++ task-based runtime system for heterogeneous distributed architectures. [PDF]

PeerJ Comput Sci
Cardosi P, Bramas B.
europepmc   +1 more source

Scalable Distributed Memory Implementation of the Quasi-Adiabatic Propagator Path Integral. [PDF]

J Chem Theory Comput
Ovcharenko R, Xu X, Fingerhut BP.
europepmc   +1 more source

Enabling Accurate and Large-Scale Explicitly Correlated CCSD(T) Computations via a Reduced-Cost and Parallel Implementation. [PDF]

J Chem Theory Comput
Ladóczki B, Gyevi-Nagy L, Nagy PR, Kállay M.   +3 more
europepmc   +1 more source

Multiphoton Absorption Spectra of Channelrhodopsin-2 via Multiscale Simulation Methods. [PDF]

J Chem Theory Comput
Carrasco-Busturia D, Linares M, Norman P, Haugaard Olsen JM.   +3 more
europepmc   +1 more source

EMIBD9: Estimating 9 condensed IBD coefficients, inbreeding and relatedness from marker genotypes. [PDF]

Heredity (Edinb)
Wang J.
europepmc   +1 more source