Results 121 to 130 of about 3,049,343 (222)

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

Almost optimal geometrically local quantum LDPC codes in any dimension. [PDF]

Nat Commun
Li X, Lin TC, Wills A, Hsieh MH.
europepmc   +1 more source

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions

Computer Physics Communications, 2014
A. Mostofi, J. Yates, G. Pizzi, Young-Su Lee, Ivo Souza, D. Vanderbilt, N. Marzari   +6 more
semanticscholar   +1 more source

Automated Discovery of Algorithms for Molecular Electronic Structure Calculations Using Physics-Informed Program Synthesis. [PDF]

J Am Chem Soc
Acheson K, Turanyi R, Habershon S.
europepmc   +1 more source

Neural population geometry and optimal coding of tasks with shared latent structure. [PDF]

Nat Neurosci
Wakhloo AJ, Slatton W, Chung S.
europepmc   +1 more source

Quantum Shannon Information Theory-Design of Communication, Ciphers, and Sensors. [PDF]

Entropy (Basel)
Hirota O.
europepmc   +1 more source

A unified ab initio theory of spin-phonon relaxation and decoherence uncovers fast dephasing in magnetic molecules. [PDF]

Sci Adv
Lunghi A.
europepmc   +1 more source

Fock state probability changes in open quantum systems. [PDF]

Eur Phys J C Part Fields
Burrage C, Käding C.
europepmc   +1 more source

molgw 1: Many-body perturbation theory software for atoms, molecules, and clusters

Computer Physics Communications, 2016
F. Bruneval, T. Rangel, Samia M. Hamed, Meiyue Shao, Chao Yang, J. Neaton   +5 more
semanticscholar   +1 more source

Inconsistencies of Gaussian's "NBO 3.1" Module With Authentic Natural Population Analysis. [PDF]

J Comput Chem
Weinhold F.
europepmc   +1 more source