PSIXAS : A Psi4 plugin for efficient simulations of X‐ray absorption spectra based on the transition‐potential and Δ‐Kohn–Sham method
Published 2020 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
PSIXAS
: A Psi4 plugin for efficient simulations of X‐ray absorption spectra based on the transition‐potential and
Δ‐Kohn–Sham
method
Authors
Keywords
-
Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume -, Issue -, Pages -
Publisher
Wiley
Online
2020-05-12
DOI
10.1002/jcc.26219
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Excited State Orbital Optimization via Minimizing the Square of the Gradient: General Approach and Application to Singly and Doubly Excited States via Density Functional Theory
- (2020) Diptarka Hait et al. Journal of Chemical Theory and Computation
- Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn–Sham Approach
- (2020) Diptarka Hait et al. Journal of Physical Chemistry Letters
- X-ray absorption spectrum simulations of hexagonal ice
- (2019) Iurii Zhovtobriukh et al. JOURNAL OF CHEMICAL PHYSICS
- Benchmark Calculations of K-Edge Ionization Energies for First-Row Elements Using Scalar-Relativistic Core–Valence-Separated Equation-of-Motion Coupled-Cluster Methods
- (2019) Junzi Liu et al. Journal of Chemical Theory and Computation
- New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States
- (2019) Marta L. Vidal et al. Journal of Chemical Theory and Computation
- Non-Orthogonal Configuration Interaction with Single Substitutions for Core-Excited States: An Extension to Doublet Radicals
- (2019) Katherine J. Oosterbaan et al. Journal of Chemical Theory and Computation
- Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules
- (2018) Patrick Norman et al. CHEMICAL REVIEWS
- Simple Models for Difficult Electronic Excitations
- (2018) Giuseppe M. J. Barca et al. Journal of Chemical Theory and Computation
- Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development
- (2018) Daniel G. A. Smith et al. Journal of Chemical Theory and Computation
- Roadmap of ultrafast x-ray atomic and molecular physics
- (2018) Linda Young et al. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
- Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states
- (2018) Katherine J. Oosterbaan et al. JOURNAL OF CHEMICAL PHYSICS
- An efficient first principles method for molecular pump-probe NEXAFS spectra: Application to thymine and azobenzene
- (2018) Christopher Ehlert et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- Femtosecond x-ray spectroscopy of an electrocyclic ring-opening reaction
- (2017) Andrew R. Attar et al. SCIENCE
- Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption
- (2017) T. J. A. Wolf et al. Nature Communications
- Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory
- (2016) Rolf H. Myhre et al. Journal of Chemical Theory and Computation
- Fast Time-Dependent Density Functional Theory Calculations of the X-ray Absorption Spectroscopy of Large Systems
- (2016) Nicholas A. Besley Journal of Chemical Theory and Computation
- The quest for best suited references for configuration interaction singles calculations of core excited states
- (2016) Christopher Ehlert et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- A detailed assignment of NEXAFS resonances of imidazolium based ionic liquids
- (2016) Christopher Ehlert et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states
- (2015) Jan Wenzel et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework
- (2015) Sonia Coriani et al. JOURNAL OF CHEMICAL PHYSICS
- Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K-edge X-ray Absorption Spectroscopy
- (2015) Bo Peng et al. Journal of Chemical Theory and Computation
- Calculating X-ray Absorption Spectra of Open-Shell Molecules with the Unrestricted Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator
- (2014) Jan Wenzel et al. Journal of Chemical Theory and Computation
- Calculating core-level excitations and x-ray absorption spectra of medium-sized closed-shell molecules with the algebraic-diagrammatic construction scheme for the polarization propagator
- (2014) Jan Wenzel et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- C K-edge NEXAFS spectra of graphene with physical and chemical defects: a study based on density functional theory
- (2014) Christopher Ehlert et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- cp2k: atomistic simulations of condensed matter systems
- (2013) Jürg Hutter et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Libxc: A library of exchange and correlation functionals for density functional theory
- (2012) Miguel A.L. Marques et al. COMPUTER PHYSICS COMMUNICATIONS
- ERKALE-A flexible program package for X-ray properties of atoms and molecules
- (2012) Jussi Lehtola et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules
- (2012) Sonia Coriani et al. PHYSICAL REVIEW A
- The NumPy Array: A Structure for Efficient Numerical Computation
- (2011) Stéfan van der Walt et al. COMPUTING IN SCIENCE & ENGINEERING
- A theoretical study of the near edge X-ray absorption fine structure of amino acids and proteins
- (2010) Matthew W. Buckley et al. CHEMICAL PHYSICS LETTERS
- Accelerating self-consistent field convergence with the augmented Roothaan–Hall energy function
- (2010) Xiangqian Hu et al. JOURNAL OF CHEMICAL PHYSICS
- Theoretical approximations to X-ray absorption spectroscopy of liquid water and ice
- (2010) M. Leetmaa et al. JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA
- Time-dependent density functional theory calculations of the spectroscopy of core electrons
- (2010) Nicholas A. Besley et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
- (2009) Tamar Stein et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)†
- (2008) Andrew T. B. Gilbert et al. JOURNAL OF PHYSICAL CHEMISTRY A
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started