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Works (80)
Updated: April 6th, 2024 05:02
2024 journal article
A new generation of effective core potentials: Selected lanthanides and heavy elements
JOURNAL OF CHEMICAL PHYSICS, 160(8).
pubs.aip.org (publisher PDF)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Source: Web Of Science
Added: March 25, 2024
2023 journal article
Colossal band gap response of single-layer phosphorene to strain predicted by quantum Monte Carlo
PHYSICAL REVIEW RESEARCH, 5(3).
Source: Web Of Science
Added: November 20, 2023
2023 journal article
The role of electron correlations in the electronic structure of putative Chern magnet TbMn<sub>6</sub>Sn<sub>6</sub>
NPJ QUANTUM MATERIALS, 8(1).
Source: Web Of Science
Added: April 1, 2024
2022 journal article
A new generation of effective core potentials from correlated and spin-orbit calculations: Selected heavy elements
JOURNAL OF CHEMICAL PHYSICS, 157(5).
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
15. Life on Land
(OpenAlex)
Source: Web Of Science
Added: August 15, 2022
2022 journal article
A quantum Monte Carlo study of systems with effective core potentials and node nonlinearities
CHEMICAL PHYSICS, 554.
author keywords: Node nonlinearity; Effective core potentials; Diffusion Monte Carlo; T-moves
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Source: Web Of Science
Added: March 7, 2022
2022 journal article
Assessing the accuracy of compound formation energies with quantum Monte Carlo
PHYSICAL REVIEW B, 105(22).
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: July 18, 2022
2022 journal article
Correlation consistent effective core potentials for late 3d transition metals adapted for plane wave calculations
JOURNAL OF CHEMICAL PHYSICS, 157(17).
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Source: Web Of Science
Added: December 5, 2022
2022 journal article
Electronic structure of a-RuCl3 by fixed-node and fixed-phase diffusion Monte Carlo methods
PHYSICAL REVIEW B, 106(7).
TL;DR:
The results show that the gap in the ideal crystal is already accurately described by the spin-averaged case, with the dominant role being played by the magnetic ground state with significant exchange and electron correlation effects.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: November 21, 2022
2022 article
High Accuracy Transition Metal Effective Cores for the Many-Body Diffusion Monte Carlo Method
Bennett, M. C., Reboredo, F. A., Mitas, L., & Krogel, J. T. (2022, January 10). JOURNAL OF CHEMICAL THEORY AND COMPUTATION.
TL;DR:
This work shows that a class of differential pseudopotentials, known as pseudo-Hamiltonians, can be constructed for the 3d transition metal atoms, entirely removing the need for any localization scheme in the DMC projector, and produces potentials tailored specifically for real space projector quantum Monte Carlo methods with low error at the many-body level.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: January 24, 2022
2022 journal article
Weighted nodal domain averages of eigenstates for quantum Monte Carlo and beyond
CHEMICAL PHYSICS, 557.
author keywords: Nodal surface; Nodal domains; Fermionic eigenstates; Quantum Monte Carlo
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: April 25, 2022
2021 journal article
Cohesion and excitations of diamond-structure silicon by quantum Monte Carlo: Benchmarks and control of systematic biases
PHYSICAL REVIEW B, 103(20).
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Source: Web Of Science
Added: June 10, 2021
2020 journal article
Accurate Atomic Correlation and Total Energies for Correlation Consistent Effective Core Potentials
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16(3), 1482–1502.
TL;DR:
The results offer a clear benchmark for future high accuracy calculations in a broad variety of correlated wave function methods such as CI and CC as well is in stochastic approaches such as real space sampling QMC.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Source: Web Of Science
Added: April 6, 2020
2020 journal article
Binding and excitations in SixHy molecular systems using quantum Monte Carlo
JOURNAL OF CHEMICAL PHYSICS, 153(14).
TL;DR:
The results further corroborate that Si systems, and presumably also related main group IV and V elements of the periodic table (Ge, Sn, etc), exhibit some of the lowest fixed-node biases found in valence-only electronic structure QMC calculations.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: November 9, 2020
2020 journal article
Fundamental gap of fluorographene by many-body GW and fixed-node diffusion Monte Carlo methods
JOURNAL OF CHEMICAL PHYSICS, 153(18).
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Source: Web Of Science
Added: December 21, 2020
2020 journal article
Many-body electronic structure of LaScO3 by real-space quantum Monte Carlo
PHYSICAL REVIEW B, 102(4).
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: July 20, 2020
2020 journal article
QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo
JOURNAL OF CHEMICAL PHYSICS, 152(17).
TL;DR:
Recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus are reviewed and a new set of correlation-consistent effective core potentials (pseudopotentials) that are more accurate than previous sets are utilized.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: May 26, 2020
2019 journal article
A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions
JOURNAL OF CHEMICAL PHYSICS, 151(14).
TL;DR:
A new method for generating effective core potentials (ECPs) using valence energy isospectrality with explicitly correlated all-electron (AE) excitations and norm-conservation criteria is applied to the 3rd-row main group elements, creating new correlation consistent ECPs (ccECPs).
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: December 16, 2019
2019 journal article
A quantum Monte Carlo study of the molybdenum dimer (Mo-2)
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1170.
author keywords: Quantum Monte Carlo; The fixed-node approximation; Molybdenum; Mo-2; Coupled-cluster; Complete basis set limit
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Source: Web Of Science
Added: December 30, 2019
2019 journal article
Many-Body Quantum Monte Carlo Study of 2D Materials: Cohesion and Band Gap in Single-Layer Phosphorene
PHYSICAL REVIEW X, 9(1).
Source: Web Of Science
Added: February 11, 2019
2019 journal article
Projector quantum Monte Carlo with averaged vs explicit spin-orbit effects: Applications to tungsten molecular systems
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 128, 367–373.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: July 15, 2019
2019 review
The 2019 materials by design roadmap
[Review of ]. JOURNAL OF PHYSICS D-APPLIED PHYSICS, 52(1).
author keywords: density functional theory; materials genome initative; materials design; high-throughput methods; energy applications
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
Source: Web Of Science
Added: November 12, 2018
2019 journal article
Toward Accurate Hydrogen Bonds by Scalable Quantum Monte Carlo
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15(6), 3552–3557.
TL;DR:
This work clearly illustrates the varying accuracy of the present-day SD FNDMC at the 0.1 kcal/mol scale for a particular set of systems but also points out promising routes toward alleviation of these shortcomings, still within the single-reference framework.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Source: Web Of Science
Added: July 1, 2019
2018 journal article
A new generation of effective core potentials from correlated calculations: 2nd row elements
JOURNAL OF CHEMICAL PHYSICS, 149(10).
TL;DR:
This work constructs He-core ccECPs for the whole 2nd row with typical discrepancies of ≈0.01 eV or smaller and shows a systematic balance between the criteria of atomic spectra accuracy and transferability for molecular bonds.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: October 16, 2018
2018 journal article
A new generation of effective core potentials from correlated calculations: 3d transition metal series
JOURNAL OF CHEMICAL PHYSICS, 149(13).
TL;DR:
A new generation of effective core potentials (ECPs) designed for accurate correlated calculations but equally useful for a broad variety of approaches are presented, showing a high overall accuracy with valence spectral discrepancies typically ≈0.01-0.02 eV or better.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: October 19, 2018
2017 journal article
A new generation of effective core potentials for correlated calculations
JOURNAL OF CHEMICAL PHYSICS, 147(22).
TL;DR:
This work outlines ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by recent advances in many-body wave function methods and obtains higher accuracy in transferability than previous constructions while using semi-local ECPs with a small number of parameters.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2017 journal article
A quantum Monte Carlo study of mono(benzene) TM and bis(benzene) TM systems
CHEMICAL PHYSICS LETTERS, 667, 74–78.
author keywords: Quantum Monte Carlo; Fixed-node approximation; Molybdenum; Tungsten; Bis(benzene) molybdenum; Mono(benzene) molybdenum
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Source: Web Of Science
Added: August 6, 2018
2017 journal article
Quantum Monte Carlo with variable spins: Fixed-phase and fixed-node approximations
PHYSICAL REVIEW E, 96(4).
TL;DR:
The fixed-phase approach opens new possibilities for more general trial wave functions with further opportunities for increasing accuracy in practical calculations, and some of these properties on calculations of selected first-row systems that recover the fixed-node results with quantitatively similar levels of the corresponding biases.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2016 journal article
Charged vanadium-benzene multidecker clusters: DFT and quantum Monte Carlo study
JOURNAL OF CHEMICAL PHYSICS, 144(6).
TL;DR:
A comparison of DFT and quantum Monte Carlo provides an in-depth understanding of the electronic structure and properties of these correlated systems of 3d molecular anions.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Source: Web Of Science
Added: August 6, 2018
2016 conference paper
Fixed-node and fixed-phase approximations and their relationship to variable spins in quantum monte carlo
Recent progress in quantum monte carlo, 1234, 1–13.
UN Sustainable Development Goal Categories
16. Peace, Justice and Strong Institutions
(OpenAlex)
Source: NC State University Libraries
Added: August 6, 2018
2016 journal article
Global-view coefficients: a data management solution for parallel quantum Monte Carlo applications
CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 28(13), 3655–3671.
author keywords: quantum Monte Carlo; global arrays; PGAS
TL;DR:
An automated data management system is developed that significantly reduces communication overheads, enabling new capabilities for QMC codes and a partitioned global address space approach to transparently managing this data using Global Arrays in a manner that allows the memory of multiple nodes to be aggregated.
(via Semantic Scholar)
Source: Web Of Science
Added: August 6, 2018
2016 review
Noncovalent Interactions by Quantum Monte Carlo
[Review of ]. CHEMICAL REVIEWS, 116(9), 5188–5215.
TL;DR:
The review introduces basic notions of electronic structure QMC based on random walks in real space as well as its advances and adaptations to systems with noncovalent interactions.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Source: Web Of Science
Added: August 6, 2018
2016 journal article
Quantum Monte Carlo with variable spins
JOURNAL OF CHEMICAL PHYSICS, 144(24).
TL;DR:
A proof for an upper-bound property for complex nonlocal operators, which allows for the implementation of T-moves to ensure the variational property of fixed-phase spin-orbit diffusion Monte Carlo is presented.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2016 journal article
Spin-orbit interactions in electronic structure quantum Monte Carlo methods
PHYSICAL REVIEW A, 93(4).
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2015 journal article
Fixed-node diffusion Monte Carlo method for lithium systems
PHYSICAL REVIEW B, 92(4).
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Source: Web Of Science
Added: August 6, 2018
2015 journal article
Repulsive atomic Fermi gas with Rashba spin-orbit coupling: A quantum Monte Carlo study
Physical Review. A, 91(5).
UN Sustainable Development Goal Categories
1. No Poverty
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
9. Industry, Innovation and Infrastructure
(Web of Science)
Source: NC State University Libraries
Added: August 6, 2018
2014 journal article
A quantum Monte Carlo study of zinc-porphyrin: Vertical excitation between the singlet ground state and the lowest-lying singlet excited state
Computational and Theoretical Chemistry, 1046, 6–9.
author keywords: Quantum Monte Carlo; Fixed-node approximation; Zinc porphyrin; Excited states
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Crossref, Web Of Science
Added: August 6, 2018
2014 journal article
Communication: Fixed-node errors in quantum Monte Carlo: Interplay of electron density and node nonlinearities
The Journal of Chemical Physics, 140(4), 041102.
TL;DR:
It is shown that the key features which affect the fixed-node errors are the differences in electron density and the degree of node nonlinearity, which reveal how the accuracy of the quantum Monte Carlo varies across a variety of systems.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: August 6, 2018
2014 journal article
Density dependence of fixed-node errors in diffusion quantum Monte Carlo: Triplet pair correlations
CHEMICAL PHYSICS LETTERS, 591, 170–174.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2014 journal article
Quantum Monte Carlo for noncovalent interactions: an efficient protocol attaining benchmark accuracy
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16(38), 20915–20923.
MeSH headings : Benchmarking; Computer Simulation; Models, Chemical; Models, Molecular; Models, Statistical; Monte Carlo Method; Quantum Theory; Software
TL;DR:
This work proposes an efficient yet accurate computational protocol using simplified explicit correlation terms with a favorable O(N(3)) scaling, and achieves results in excellent agreement with respect to the CCSD(T)/CBS data on a number of complexes.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2014 journal article
Quantum Monte Carlo study of one-dimensional transition-metal organometallic cluster systems and their suitability as spin filters
PHYSICAL REVIEW B, 90(11).
Source: Web Of Science
Added: August 6, 2018
2013 journal article
Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9(10), 4287–4292.
TL;DR:
It is shown that the fixed-node diffusion Monte Carlo (FN-DMC) method with a more favorable scaling is capable of reaching the CCSD(T)/CBS within subchemical accuracy on a testing set of six small noncovalent complexes including the water dimer.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2013 journal article
Quantum Monte Carlo Study of pi-Bonded Transition Metal Organometallics: Neutral and Cationic Vanadium-Benzene and Cobalt-Benzene Half Sandwiches
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9(1), 390–400.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Source: Web Of Science
Added: August 6, 2018
2013 journal article
Study of Ne-core and He-core pseudopotential errors in the MnO molecule: Quantum Monte Carlo benchmark
CHEMICAL PHYSICS LETTERS, 572, 136–140.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Source: Web Of Science
Added: August 6, 2018
2013 journal article
Study of dipole moments of LiSr and KRb molecules by quantum Monte Carlo methods
MOLECULAR PHYSICS, 111(12-13), 1744–1752.
author keywords: ultracold polar molecules; LiSr; KRb; quantum Monte Carlo; fixed-node approximation; electron correlation; quantum simulations
UN Sustainable Development Goal Categories
1. No Poverty
(Web of Science)
9. Industry, Innovation and Infrastructure
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2012 journal article
Impact of electron density on the fixed-node errors in Quantum Monte Carlo of atomic systems
Chemical Physics Letters, 528, 59–62.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Source: Crossref
Added: February 24, 2020
2012 conference paper
Many-body nodal hypersurface and domain averages for correlated wave functions
Advances in quantum monte carlo, 1094, 77–87.
Source: NC State University Libraries
Added: August 6, 2018
2012 journal article
Spin Multiplicity and Symmetry Breaking in Vanadium-Benzene Complexes
PHYSICAL REVIEW LETTERS, 109(5).
TL;DR:
Correct quantum Monte Carlo calculations are presented to determine the structure, spin multiplicity, ionization energy, dissociation energy, and spin-dependent electronic gaps of the vanadium-benzene system and point out the importance of high-level many-body methods for predictive calculations of similar transition metal-based organometallic systems.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Source: Web Of Science
Added: August 6, 2018
2012 journal article
Variational Monte Carlo for spin-orbit interacting systems
PHYSICAL REVIEW B, 85(4).
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2011 review
Applications of quantum Monte Carlo methods in condensed systems
[Review of ]. REPORTS ON PROGRESS IN PHYSICS, 74(2).
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2011 journal article
Atomic Fermi gas in the unitary limit by quantum Monte Carlo methods: Effects of the interaction range
PHYSICAL REVIEW A, 84(2).
UN Sustainable Development Goal Categories
1. No Poverty
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
9. Industry, Innovation and Infrastructure
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2011 journal article
Precision benchmark calculations for four particles at unitarity
PHYSICAL REVIEW A, 83(6).
UN Sustainable Development Goal Categories
1. No Poverty
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
9. Industry, Innovation and Infrastructure
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2010 article
Electronic structure of solid FeO at high pressures by quantum Monte Carlo methods
PROCEEDINGS OF THE 22TH WORKSHOP ON COMPUTER SIMULATION STUDIES IN CONDENSED MATTER PHYSICS (CSP 2009), Vol. 3, pp. 1437–1441.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2010 journal article
Ground and excited electronic states of azobenzene: A quantum Monte Carlo study
JOURNAL OF CHEMICAL PHYSICS, 133(24).
TL;DR:
Novel analysis of nodal surface structure yields new insights and control over their convergence, providing boost to the chemical accuracy electronic structure methods of large molecular systems.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2010 journal article
Pairing in Cold Atoms and other Applications for Quantum Monte Carlo methods
Physics Procedia, 3(3), 1397–1410.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Source: Crossref
Added: February 24, 2020
2010 article
Quantum Monte Carlo Studies of Transition Metal Oxides
THEORETICAL AND COMPUTATIONAL METHODS IN MINERAL PHYSICS: GEOPHYSICAL APPLICATIONS, Vol. 71, pp. 137–145.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2010 journal article
Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals
PHYSICAL REVIEW B, 82(11).
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2009 review
ELECTRONIC STRUCTURE QUANTUM MONTE CARLO
[Review of ]. ACTA PHYSICA SLOVACA, 59(2), 81–168.
author keywords: Condensed Matter; Computational Methods; Electronic Structure; Quantum Monte Carlo; Correlated Electrons; Fermion Nodes; Pfaffians
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Source: Web Of Science
Added: August 6, 2018
2009 journal article
QWalk: A quantum Monte Carlo program for electronic structure
JOURNAL OF COMPUTATIONAL PHYSICS, 228(9), 3390–3404.
author keywords: Monte Carlo; Stochastic methods; Quantum mechanics
TL;DR:
QWalk, a new computational package capable of performing quantum Monte Carlo electronic structure calculations for molecules and solids with many electrons, is described.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2009 journal article
Quantum Monte Carlo for atoms, molecules and solids
CHEMICAL PHYSICS LETTERS, 478(1-3), 1–10.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2009 journal article
Theoretical Study of Electronic and Atomic Structures of (MnO)(n)
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 6(12), 2583–2588.
author keywords: MnO Clusters; Diffusion Monte-Carlo Method; Binding Energy; Spin Moment
Source: Web Of Science
Added: August 6, 2018
2008 article
Persistent current of correlated electrons in mesoscopic ring with impurity
Krcmar, R., Gendiar, A., Mosko, M., Nemeth, R., Vagner, P., & Mitas, L. (2008, March). PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, Vol. 40, pp. 1507–1509.
author keywords: one-dimensional transport; mesoscopic ring; persistent current; electron-electron interaction
UN Sustainable Development Goal Categories
8. Decent Work and Economic Growth
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2008 journal article
Pfaffian pairing and backflow wavefunctions for electronic structure quantum Monte Carlo methods
PHYSICAL REVIEW B, 77(11).
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Source: Web Of Science
Added: August 6, 2018
2007 journal article
B1-to-B8 structural phase transition in MnO under pressure: Comparison of all-electron and pseudopotential approaches
PHYSICAL REVIEW B, 75(23).
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2007 journal article
Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo
JOURNAL OF CHEMICAL PHYSICS, 126(3).
MeSH headings : Bayes Theorem; Biophysics / methods; Chemistry, Physical / methods; Metals / chemistry; Models, Chemical; Models, Statistical; Monte Carlo Method; Oxygen / chemistry; Quantum Theory; Reproducibility of Results; Software; Thermodynamics; Transition Elements / chemistry
TL;DR:
Highly accurate first principles calculations of the properties of TM monoxide molecules within fixed-node diffusion Monte Carlo and reptation Monte Carlo are reported on.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2006 journal article
Hartree–Fock versus quantum Monte Carlo study of persistent current in a one-dimensional ring with single scatterer
Physica E: Low-Dimensional Systems and Nanostructures, 32(1-2), 350–353.
author keywords: one-dimensional transport; mesoscopic ring; persistent current; electron-electron interaction
UN Sustainable Development Goal Categories
8. Decent Work and Economic Growth
(Web of Science)
Source: Crossref
Added: August 28, 2020
2006 journal article
Pfaffian pairing wave functions in electronic-structure quantum Monte Carlo simulations
PHYSICAL REVIEW LETTERS, 96(13).
TL;DR:
This work investigates the accuracy of trial wave functions for quantum Monte Carlo based on Pfaffian functional form with singlet and triplet pairing and finds that Pfaffians lead to substantial improvements in fermions when compared to Hartree-Fock wave functions.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Source: Web Of Science
Added: August 6, 2018
2006 journal article
Real-time landscape model interaction using a tangible geospatial modeling environment
IEEE COMPUTER GRAPHICS AND APPLICATIONS, 26(4), 55–63.
Contributors: H. Mitasova n , n, C. Ratti *, H. Ishii *, J. Alonso* & R. Harmon *
MeSH headings : Computer Graphics; Computer Simulation; Environment; Geographic Information Systems; Geography / methods; Image Interpretation, Computer-Assisted / methods; Models, Theoretical; User-Computer Interface
UN Sustainable Development Goal Categories
4. Quality Education
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2006 journal article
Structure of fermion nodes and nodal cells
PHYSICAL REVIEW LETTERS, 96(24).
TL;DR:
It is proved that spin-polarized, noninteracting fermions in a harmonic well have two nodal cells for arbitrary system size using the Bardeen-Cooper-Schrieffer variational wave function.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2005 journal article
Approximate and exact nodes of fermionic wavefunctions: Coordinate transformations and topologies
PHYSICAL REVIEW B, 72(7).
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
16. Peace, Justice and Strong Institutions
(OpenAlex)
Source: Web Of Science
Added: August 6, 2018
2005 journal article
Efficient quantum monte carlo energies for molecular dynamics simulations
PHYSICAL REVIEW LETTERS, 94(5).
TL;DR:
A method is presented to treat electrons within the many-body quantum Monte Carlo (QMC) approach "on-the-fly" throughout a molecular dynamics simulation, which results in highly accurate total energies for the full dynamical trajectory at a fraction of the cost of conventional, discrete sampling.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2005 journal article
Simultaneous spline approximation and topographic analysis for lidar elevation data in open-source GIS
IEEE GEOSCIENCE AND REMOTE SENSING LETTERS, 2(4), 375–379.
Contributors: H. Mitasova n , n & R. Harmon
author keywords: change detection; lidar; open-source geographic information system (GIS); spline; topographic analysis
TL;DR:
Application of a spline approximation method to computation and analysis of lidar-based digital elevation models is investigated to determine its accuracy and capability to create surfaces at different levels of detail.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
14. Life Below Water
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2003 journal article
A quantum Monte Carlo and density functional theory study of the electronic structure of peroxynitrite anion
JOURNAL OF CHEMICAL PHYSICS, 118(11), 4987–4992.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Source: Web Of Science
Added: August 6, 2018
2003 journal article
A quantum Monte Carlo study of electron correlation in transition metal oxygen molecules
CHEMICAL PHYSICS LETTERS, 370(3-4), 412–417.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2003 journal article
Electronic structure and ground states of transition metals encapsulated in a Si-12 hexagonal prism cage
PHYSICAL REVIEW B, 68(15).
Source: Web Of Science
Added: August 6, 2018
2002 journal article
Effects of surface termination on the band gap of ultrabright Si-29 nanoparticles: Experiments and computational models
PHYSICAL REVIEW B, 65(19).
Source: Web Of Science
Added: August 6, 2018
2002 journal article
Ground-state reconstruction of the Si(001) surface: symmetric versus buckled dimers
CHEMICAL PHYSICS LETTERS, 362(5-6), 559–566.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Source: Web Of Science
Added: August 6, 2018
2002 journal article
Observation of a magic discrete family of ultrabright Si nanoparticles
APPLIED PHYSICS LETTERS, 80(5), 841–843.
Source: Web Of Science
Added: August 6, 2018
2002 journal article
Quantum Monte Carlo methods for electronic structure of nanosystems
ISRAEL JOURNAL OF CHEMISTRY, 42(2-3), 261–268.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2001 journal article
Effect of surface reconstruction on the structural prototypes of ultrasmall ultrabright Si-29 nanoparticles
APPLIED PHYSICS LETTERS, 78(13), 1918–1920.
Source: Web Of Science
Added: August 6, 2018
2001 review
Quantum Monte Carlo simulations of solids
[Review of ]. REVIEWS OF MODERN PHYSICS, 73(1), 33–83.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
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