Open AccessBook
Modern quantum chemistry : introduction to advanced electronic structure theory
Attila Szabo,Neil S. Ostlund +1 more
- 01 Jan 1982
4.3K
TL;DR: In this paper, modern in-depth approaches to the calculation of the electronic structure and properties of molecules Hartree-Fock approximation, electron pair approximation, much more Largely self-contained, only prerequisite is solid course in physical chemistry Over 150 exercises 1989 edition
read more
Abstract: Graduate-level text explains modern in-depth approaches to the calculation of the electronic structure and properties of molecules Hartree-Fock approximation, electron pair approximation, much more Largely self-contained, only prerequisite is solid course in physical chemistry Over 150 exercises 1989 edition
read more
Chat with Paper
AI Agents for this Paper
Find similar papers on Google Scholar, PubMed and Arxiv
Write a critical review of this paper
Analyze citations of this paper to find unaddressed research gaps
Citations
Programmable quantum simulations of spin systems with trapped ions
Christopher Monroe,Wesley C. Campbell,Luming Duan,Zhe-Xuan Gong,Alexey V. Gorshkov,Paul Hess,Rajibul Islam,Kihwan Kim,Norbert M. Linke,Guido Pagano,Philip Richerme,Crystal Senko,Norman Y. Yao +12 more
TL;DR: Monroe et al. as discussed by the authors used a laser-cooled and trapped atomic ions for the simulation of interacting quantum spin models, where effective spins are represented by appropriate internal energy levels within each ion, and the spins can be measured with near-perfect efficiency using state-dependent fluorescence techniques.
747
Psi4 1.4: Open-source software for high-throughput quantum chemistry
Daniel G. A. Smith,Lori A. Burns,Andrew C. Simmonett,Robert M. Parrish,Matthew C. Schieber,Raimondas Galvelis,Peter Kraus,Holger Kruse,Roberto Di Remigio,Asem Alenaizan,Andrew M. James,Susi Lehtola,Jonathon P. Misiewicz,Maximilian Scheurer,Robert A. Shaw,Jeffrey B. Schriber,Yi Xie,Zachary L. Glick,Dominic A. Sirianni,Joseph Senan O’Brien,Jonathan M. Waldrop,Ashutosh Kumar,Edward G. Hohenstein,Benjamin P. Pritchard,Bernard R. Brooks,Henry F. Schaefer,Alexander Yu. Sokolov,Konrad Patkowski,A. Eugene DePrince,Uğur Bozkaya,Rollin A. King,Francesco A. Evangelista,Justin M. Turney,T. Daniel Crawford,C. David Sherrill +34 more
TL;DR: A rewrite of the top-level computation driver, and concomitant adoption of the MolSSI QCARCHIVE INFRASTRUCTURE project, makes the latest version of PSI4 well suited to distributed computation of large numbers of independent tasks.
Quantum Algorithms for Quantum Chemistry and Quantum Materials Science.
TL;DR: In this review, a detailed snapshot of current progress in quantum algorithms for ground-state, dynamics, and thermal-state simulation is taken and their strengths and weaknesses for future developments are analyzed.
In pursuit of the ab initio limit for conformational energy prototypes
TL;DR: The convergence of ab initio predictions to the one-and n-particle limits has been systematically explored for several conformational energy prototypes as mentioned in this paper, including the inversion barriers of ammonia, water, and isocyanic acid, the torsional barrier of ethane, and the E/Z rotamer separation of formic acid.
696
First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed Systems.
TL;DR: The methodology of an important class of ML potentials that employs artificial neural networks is considered, which can accelerate computer simulations by several orders of magnitude, while preserving quantum mechanical accuracy.
680