Spin Purification in Full-CI Quantum Monte Carlo via a First-Order Penalty Approach
Published 2022 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Spin Purification in Full-CI Quantum Monte Carlo via a First-Order Penalty Approach
Authors
Keywords
-
Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 126, Issue 12, Pages 2050-2060
Publisher
American Chemical Society (ACS)
Online
2022-03-18
DOI
10.1021/acs.jpca.2c01338
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Comparison of Many-Particle Representations for Selected Configuration Interaction: II. Numerical Benchmark Calculations
- (2021) Vijay Gopal Chilkuri et al. Journal of Chemical Theory and Computation
- Comparison of many‐particle representations for selected‐CI I: A tree based approach
- (2021) Vijay Gopal Chilkuri et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Binding curve of the beryllium dimer using similarity-transformed FCIQMC: Spectroscopic accuracy with triple-zeta basis sets
- (2021) Kai Guther et al. JOURNAL OF CHEMICAL PHYSICS
- Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron–Sulfur Clusters
- (2021) Werner Dobrautz et al. Journal of Chemical Theory and Computation
- Resolution of Low-Energy States in Spin-Exchange Transition-Metal Clusters: Case Study of Singlet States in [Fe(III)4S4] Cubanes
- (2021) Giovanni Li Manni et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Stochastic Generalized Active Space Self-Consistent Field: Theory and Application
- (2021) Oskar Weser et al. Journal of Chemical Theory and Computation
- Efficient and stochastic multireference perturbation theory for large active spaces within a full configuration interaction quantum Monte Carlo framework
- (2020) Robert J. Anderson et al. JOURNAL OF CHEMICAL PHYSICS
- Iterative Configuration Interaction with Selection
- (2020) Ning Zhang et al. Journal of Chemical Theory and Computation
- Compression of Spin-Adapted Multiconfigurational Wave Functions in Exchange-Coupled Polynuclear Spin Systems
- (2020) Giovanni Li Manni et al. Journal of Chemical Theory and Computation
- NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods
- (2020) Kai Guther et al. JOURNAL OF CHEMICAL PHYSICS
- The FCIQMC Tailored Distinguishable Cluster Approach
- (2020) Eugenio Vitale et al. Journal of Chemical Theory and Computation
- Improved stochastic multireference perturbation theory for correlated systems with large active spaces
- (2020) James J. Halson et al. MOLECULAR PHYSICS
- Chemical insights into the electronic structure of Fe( II ) porphyrin using FCIQMC , DMRG , and generalized active spaces
- (2020) Oskar Weser et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Matrix elements of unitary group generators in many-fermion correlation problem. II. Graphical methods of spin algebras
- (2020) Josef Paldus JOURNAL OF MATHEMATICAL CHEMISTRY
- Matrix elements of unitary group generators in many-fermion correlation problem. I. tensorial approaches
- (2020) Josef Paldus JOURNAL OF MATHEMATICAL CHEMISTRY
- Similarity transformation of the electronic Schrödinger equation via Jastrow factorization
- (2019) Aron J. Cohen et al. JOURNAL OF CHEMICAL PHYSICS
- Efficient formulation of full configuration interaction quantum Monte Carlo in a spin eigenbasis via the graphical unitary group approach
- (2019) Werner Dobrautz et al. JOURNAL OF CHEMICAL PHYSICS
- OpenMolcas: From Source Code to Insight
- (2019) Ignacio Fdez. Galván et al. Journal of Chemical Theory and Computation
- Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes
- (2018) Anthony Scemama et al. JOURNAL OF CHEMICAL PHYSICS
- Combining the Transcorrelated Method with Full Configuration Interaction Quantum Monte Carlo: Application to the Homogeneous Electron Gas
- (2018) Hongjun Luo et al. Journal of Chemical Theory and Computation
- A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks
- (2018) Pierre-François Loos et al. Journal of Chemical Theory and Computation
- A general spin-complete spin-flip configuration interaction method
- (2018) Joani Mato et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Selected configuration interaction dressed by perturbation
- (2018) Yann Garniron et al. JOURNAL OF CHEMICAL PHYSICS
- Extending spin-symmetry projected coupled-cluster to large model spaces using an iterative null-space projection technique
- (2018) Takashi Tsuchimochi et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Projected coupled cluster theory
- (2017) Yiheng Qiu et al. JOURNAL OF CHEMICAL PHYSICS
- Density matrices in full configuration interaction quantum Monte Carlo: Excited states, transition dipole moments, and parallel distribution
- (2017) N. S. Blunt et al. JOURNAL OF CHEMICAL PHYSICS
- Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory
- (2017) Yann Garniron et al. JOURNAL OF CHEMICAL PHYSICS
- Robust and Efficient Spin Purification for Determinantal Configuration Interaction
- (2017) B. Scott Fales et al. Journal of Chemical Theory and Computation
- Spin-Projected Matrix Product States: Versatile Tool for Strongly Correlated Systems
- (2017) Zhendong Li et al. Journal of Chemical Theory and Computation
- Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems
- (2016) Laura Gagliardi et al. ACCOUNTS OF CHEMICAL RESEARCH
- Hilbert space renormalization for the many-electron problem
- (2016) Zhendong Li et al. JOURNAL OF CHEMICAL PHYSICS
- A deterministic alternative to the full configuration interaction quantum Monte Carlo method
- (2016) Norm M. Tubman et al. JOURNAL OF CHEMICAL PHYSICS
- Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo within a Super-CI Framework, with Application to Challenging Metal-Porphyrins
- (2016) Giovanni Li Manni et al. Journal of Chemical Theory and Computation
- Second-Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions
- (2016) Dongxia Ma et al. Journal of Chemical Theory and Computation
- iCI: Iterative CI toward full CI
- (2016) Wenjian Liu 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
- Separated-pair approximation and separated-pair pair-density functional theory
- (2016) Samuel O. Odoh et al. Chemical Science
- An excited-state approach within full configuration interaction quantum Monte Carlo
- (2015) N. S. Blunt et al. JOURNAL OF CHEMICAL PHYSICS
- Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
- (2015) Francesco Aquilante et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo
- (2015) Catherine Overy et al. JOURNAL OF CHEMICAL PHYSICS
- The multifacet graphically contracted function method. I. Formulation and implementation
- (2014) Ron Shepard et al. JOURNAL OF CHEMICAL PHYSICS
- Multiconfiguration Pair-Density Functional Theory
- (2014) Giovanni Li Manni et al. Journal of Chemical Theory and Computation
- Wave function analysis with Shavitt graph density in the graphically contracted function method
- (2014) Gergely Gidofalvi et al. THEORETICAL CHEMISTRY ACCOUNTS
- SDS: the ‘static–dynamic–static’ framework for strongly correlated electrons
- (2014) Wenjian Liu et al. THEORETICAL CHEMISTRY ACCOUNTS
- SplitGAS Method for Strong Correlation and the Challenging Case of Cr2
- (2013) Giovanni Li Manni et al. Journal of Chemical Theory and Computation
- Spin-adapted density matrix renormalization group algorithms for quantum chemistry
- (2012) Sandeep Sharma et al. JOURNAL OF CHEMICAL PHYSICS
- Breaking the carbon dimer: The challenges of multiple bond dissociation with full configuration interaction quantum Monte Carlo methods
- (2011) George H. Booth et al. JOURNAL OF CHEMICAL PHYSICS
- The generalized active space concept in multiconfigurational self-consistent field methods
- (2011) Dongxia Ma et al. JOURNAL OF CHEMICAL PHYSICS
- Matrix element evaluation in the unitary group approach to the electron correlation problem
- (2010) Isaiah Shavitt INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Graph theoretical concepts for the unitary group approach to the many-electron correlation problem
- (2010) Isaiah Shavitt INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- A pattern calculus for the unitary group approach to the electronic correlation problem
- (2010) Josef Paldus INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space
- (2009) George H. Booth et al. JOURNAL OF CHEMICAL PHYSICS
- Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters
- (2008) Konrad H. Marti et al. JOURNAL OF CHEMICAL PHYSICS
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started