Works (9)
Updated: July 5th, 2023 15:38
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).
arxiv.org (repository)
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3. Good Health and Well-being
(Web of Science)
15. Life on Land
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Source: Web Of Science
Added: August 15, 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).
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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
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
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
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
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
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