标题
Recent developments in the PySCF program package
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 153, Issue 2, Pages 024109
出版商
AIP Publishing
发表日期
2020-07-09
DOI
10.1063/5.0006074
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- adcc: A versatile toolkit for rapid development of algebraic‐diagrammatic construction methods
- (2020) Michael F. Herbst et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- OpenFermion: The electronic structure package for quantum computers
- (2020) Jarrod McClean et al. Quantum Science and Technology
- Multiconfigurational self-consistent field theory with density matrix embedding: the localized active space self-consistent field method
- (2019) Matthew R. Hermes et al. Journal of Chemical Theory and Computation
- The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up
- (2019) James S. Spencer et al. Journal of Chemical Theory and Computation
- Fully Quantum Embedding with Density Functional Theory for Full Configuration Interaction Quantum Monte Carlo
- (2019) Hayley R. Petras et al. Journal of Chemical Theory and Computation
- Many-Body Expanded Full Configuration Interaction. II. Strongly Correlated Regime
- (2019) Janus J. Eriksen et al. Journal of Chemical Theory and Computation
- Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations
- (2019) Zhendong Li et al. Nature Chemistry
- CPPE: An Open-Source C++ and Python Library for Polarizable Embedding
- (2019) Maximilian Scheurer et al. Journal of Chemical Theory and Computation
- Atoms in Molecules from Alchemical Perturbation Density Functional Theory
- (2019) Guido Falk von Rudorff et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Generalized Many-Body Expanded Full Configuration Interaction Theory
- (2019) Janus J. Eriksen et al. Journal of Physical Chemistry Letters
- Wannier90 as a community code: new features and applications
- (2019) Giovanni Pizzi et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Third-order algebraic diagrammatic construction theory for electron attachment and ionization energies: Conventional and Green’s function implementation
- (2019) Samragni Banerjee et al. JOURNAL OF CHEMICAL PHYSICS
- Periodic Electronic Structure Calculations with the Density Matrix Embedding Theory
- (2019) Hung Q. Pham et al. Journal of Chemical Theory and Computation
- Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: Dynamical Mean-Field Theory
- (2019) Tianyu Zhu et al. Journal of Chemical Theory and Computation
- Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory
- (2019) Zhi-Hao Cui et al. Journal of Chemical Theory and Computation
- Solving many-electron Schrödinger equation using deep neural networks
- (2019) Jiequn Han et al. JOURNAL OF COMPUTATIONAL PHYSICS
- VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments
- (2019) Zilvinas Rinkevicius et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- A local environment descriptor for machine-learned density functional theory at the generalized gradient approximation level
- (2018) Hyunjun Ji et al. JOURNAL OF CHEMICAL PHYSICS
- QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
- (2018) Jeongnim Kim et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- PySCF-NAO: An efficient and flexible implementation of linear response time-dependent density functional theory with numerical atomic orbitals
- (2018) Peter Koval et al. COMPUTER PHYSICS COMMUNICATIONS
- Toward quantum-chemical method development for arbitrary basis functions
- (2018) Michael F. Herbst et al. JOURNAL OF CHEMICAL PHYSICS
- Many-Body Expanded Full Configuration Interaction. I. Weakly Correlated Regime
- (2018) Janus J. Eriksen et al. Journal of Chemical Theory and Computation
- Fast semistochastic heat-bath configuration interaction
- (2018) Junhao Li et al. JOURNAL OF CHEMICAL PHYSICS
- Subspace Density Matrix Functional Embedding Theory: Theory, Implementation, and Applications to Molecular Systems
- (2018) Xing Zhang et al. Journal of Chemical Theory and Computation
- Gaussian and plane-wave mixed density fitting for periodic systems
- (2017) Qiming Sun et al. JOURNAL OF CHEMICAL PHYSICS
- Localized Intrinsic Valence Virtual Orbitals as a Tool for the Automatic Classification of Core Excited States
- (2017) Wallace D. Derricotte et al. Journal of Chemical Theory and Computation
- One-Step Treatment of Spin–Orbit Coupling and Electron Correlation in Large Active Spaces
- (2017) Bastien Mussard et al. Journal of Chemical Theory and Computation
- Improved Accuracy and Efficiency in Quantum Embedding through Absolute Localization
- (2017) Dhabih V. Chulhai et al. Journal of Chemical Theory and Computation
- Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids
- (2017) James McClain et al. Journal of Chemical Theory and Computation
- Cheap and Near Exact CASSCF with Large Active Spaces
- (2017) James E. T. Smith et al. Journal of Chemical Theory and Computation
- Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory
- (2017) Sandeep Sharma et al. Journal of Chemical Theory and Computation
- Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
- (2017) Robert M. Parrish et al. Journal of Chemical Theory and Computation
- SCDM-k: Localized orbitals for solids via selected columns of the density matrix
- (2017) Anil Damle et al. JOURNAL OF COMPUTATIONAL PHYSICS
- Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit
- (2017) Janus J. Eriksen et al. Journal of Physical Chemistry Letters
- Advanced capabilities for materials modelling with Quantum ESPRESSO
- (2017) P Giannozzi et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Py SCF: the Python-based simulations of chemistry framework
- (2017) Qiming Sun et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods
- (2017) Mario Motta et al. Physical Review X
- Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems
- (2016) Laura Gagliardi et al. ACCOUNTS OF CHEMICAL RESEARCH
- Geometry optimization made simple with translation and rotation coordinates
- (2016) Lee-Ping Wang et al. JOURNAL OF CHEMICAL PHYSICS
- Perspective: Polarizable continuum models for quantum-mechanical descriptions
- (2016) Filippo Lipparini et al. JOURNAL OF CHEMICAL PHYSICS
- A new discretization for the polarizable continuum model within the domain decomposition paradigm
- (2016) Benjamin Stamm et al. JOURNAL OF CHEMICAL PHYSICS
- N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer Model of Poly(p-Phenylenevinylene)
- (2016) Sheng Guo et al. Journal of Chemical Theory and Computation
- GW in the Gaussian and Plane Waves Scheme with Application to Linear Acenes
- (2016) Jan Wilhelm et al. Journal of Chemical Theory and Computation
- Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling
- (2016) Adam A. Holmes et al. Journal of Chemical Theory and Computation
- Cluster-in-molecule local correlation method for post-Hartree–Fock calculations of large systems
- (2016) Wei Li et al. MOLECULAR PHYSICS
- Stochastic Multiconfigurational Self-Consistent Field Theory
- (2015) Robert E. Thomas et al. Journal of Chemical Theory and Computation
- Compressed Representation of Kohn–Sham Orbitals via Selected Columns of the Density Matrix
- (2015) Anil Damle et al. Journal of Chemical Theory and Computation
- Libcint: An efficient general integral library for Gaussian basis functions
- (2015) Qiming Sun JOURNAL OF COMPUTATIONAL CHEMISTRY
- CheMPS2: A free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry
- (2014) Sebastian Wouters et al. COMPUTER PHYSICS COMMUNICATIONS
- LSQC: Low scaling quantum chemistry program
- (2014) Wei Li et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy
- (2014) Filippo Lipparini et al. JOURNAL OF CHEMICAL PHYSICS
- Exact and Optimal Quantum Mechanics/Molecular Mechanics Boundaries
- (2014) Qiming Sun et al. Journal of Chemical Theory and Computation
- Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
- (2014) Yihan Shao et al. MOLECULAR PHYSICS
- Linear-scaling and parallelisable algorithms for stochastic quantum chemistry
- (2014) George H. Booth et al. MOLECULAR PHYSICS
- The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states
- (2014) Andreas Dreuw et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Domain decomposition for implicit solvation models
- (2013) Eric Cancès et al. JOURNAL OF CHEMICAL PHYSICS
- Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives
- (2013) Filippo Lipparini et al. Journal of Chemical Theory and Computation
- Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts
- (2013) Gerald Knizia Journal of Chemical Theory and Computation
- Turbomole
- (2013) Filipp Furche et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- cp2k: atomistic simulations of condensed matter systems
- (2013) Jürg Hutter et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Spin-adapted density matrix renormalization group algorithms for quantum chemistry
- (2012) Sandeep Sharma et al. JOURNAL OF CHEMICAL PHYSICS
- Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions
- (2012) Xinguo Ren et al. NEW JOURNAL OF PHYSICS
- An overlap fitted chain of spheres exchange method
- (2011) Róbert Izsák et al. JOURNAL OF CHEMICAL PHYSICS
- Analytical evaluation of first-order electrical properties based on the spin-free Dirac-Coulomb Hamiltonian
- (2011) Lan Cheng et al. JOURNAL OF CHEMICAL PHYSICS
- Zero-field splittings from density functional calculations: Analysis and improvement of known methods
- (2011) Sebastian Schmitt et al. JOURNAL OF CHEMICAL PHYSICS
- Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory
- (2011) Uğur Bozkaya et al. JOURNAL OF CHEMICAL PHYSICS
- Assessment of higher-order spin–orbit effects on electronic g-tensors of d 1 transition-metal complexes by relativistic two- and four-component methods
- (2011) Peter Hrobárik et al. THEORETICAL CHEMISTRY ACCOUNTS
- NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
- (2010) M. Valiev et al. COMPUTER PHYSICS COMMUNICATIONS
- Analysis of electric field gradient tensors at quadrupolar nuclei in common structural motifs
- (2010) Jochen Autschbach et al. CONCEPTS IN MAGNETIC RESONANCE PART A
- Variational configuration interaction methods and comparison with perturbation theory
- (2010) J. A. Pople et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Nonlocal van der Waals density functional: The simpler the better
- (2010) Oleg A. Vydrov et al. JOURNAL OF CHEMICAL PHYSICS
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- Arbitrary-Order Density Functional Response Theory from Automatic Differentiation
- (2010) Ulf Ekström et al. Journal of Chemical Theory and Computation
- First-Principles Calculation of Electron Spin-Rotation Tensors
- (2010) György Tarczay et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method
- (2010) J Enkovaara et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Four-component relativistic theory for NMR parameters: Unified formulation and numerical assessment of different approaches
- (2009) Lan Cheng et al. JOURNAL OF CHEMICAL PHYSICS
- Exact two-component Hamiltonians revisited
- (2009) Wenjian Liu et al. JOURNAL OF CHEMICAL PHYSICS
- QWalk: A quantum Monte Carlo program for electronic structure
- (2009) Lucas K. Wagner et al. JOURNAL OF COMPUTATIONAL PHYSICS
- Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange
- (2008) Frank Neese et al. CHEMICAL PHYSICS
Find the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
SearchBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started