Emerging quantum computing algorithms for quantum chemistry
Digital quantum computers provide a computational framework for solving the Schrödinger
equation for a variety of many‐particle systems. Quantum computing algorithms for the …
equation for a variety of many‐particle systems. Quantum computing algorithms for the …
Quantum information and algorithms for correlated quantum matter
Discoveries in quantum materials, which are characterized by the strongly quantum-
mechanical nature of electrons and atoms, have revealed exotic properties that arise from …
mechanical nature of electrons and atoms, have revealed exotic properties that arise from …
Coupled-cluster techniques for computational chemistry: The CFOUR program package
An up-to-date overview of the CFOUR program system is given. After providing a brief
outline of the evolution of the program since its inception in 1989, a comprehensive …
outline of the evolution of the program since its inception in 1989, a comprehensive …
OpenMolcas: From source code to insight
In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …
chemistry community to collaborate. The open-source project already includes a large …
[HTML][HTML] Modern quantum chemistry with [Open] Molcas
MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of
computational methods from Hartree–Fock and density functional theory to various …
computational methods from Hartree–Fock and density functional theory to various …
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
RM Parrish, LA Burns, DGA Smith… - Journal of chemical …, 2017 - ACS Publications
Psi4 is an ab initio electronic structure program providing methods such as Hartree–Fock,
density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 …
density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 …
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
In this report, we summarize and describe the recent unique updates and additions to the
Molcas quantum chemistry program suite as contained in release version 8. These updates …
Molcas quantum chemistry program suite as contained in release version 8. These updates …
[图书][B] The slave's cause: A history of abolition
M Sinha - 2016 - books.google.com
“Traces the history of abolition from the 1600s to the 1860s... a valuable addition to our
understanding of the role of race and racism in America.”—Florida Courier Received …
understanding of the role of race and racism in America.”—Florida Courier Received …
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
The efficient implementation of electronic structure methods is essential for first principles
modeling of molecules and solids. We present here a particularly efficient common …
modeling of molecules and solids. We present here a particularly efficient common …
Multiconfiguration self-consistent field and multireference configuration interaction methods and applications
The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
solutions to the electronic Schrödinger equation. The wave function is written as a linear …