Forces from Stochastic Density Functional Theory under Nonorthogonal Atom-Centered Basis Sets
出版年份 2022 全文链接
标题
Forces from Stochastic Density Functional Theory under Nonorthogonal Atom-Centered Basis Sets
作者
关键词
-
出版物
Journal of Chemical Theory and Computation
Volume -, Issue -, Pages -
出版商
American Chemical Society (ACS)
发表日期
2022-01-31
DOI
10.1021/acs.jctc.1c00794
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。- Stochastic density functional theory: Real- and energy-space fragmentation for noise reduction
- (2021) Ming Chen et al. JOURNAL OF CHEMICAL PHYSICS
- CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
- (2020) Thomas D. Kühne et al. JOURNAL OF CHEMICAL PHYSICS
- Efficient Langevin dynamics for “noisy” forces
- (2020) Eitam Arnon et al. JOURNAL OF CHEMICAL PHYSICS
- DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
- (2020) B. Hourahine et al. JOURNAL OF CHEMICAL PHYSICS
- Large scale and linear scaling DFT with the CONQUEST code
- (2020) Ayako Nakata et al. JOURNAL OF CHEMICAL PHYSICS
- The ONETEP linear-scaling density functional theory program
- (2020) Joseph C. A. Prentice et al. JOURNAL OF CHEMICAL PHYSICS
- Local vibrational force constants – From the assessment of empirical force constants to the description of bonding in large systems
- (2020) Wenli Zou et al. CHEMICAL PHYSICS LETTERS
- Overlapped embedded fragment stochastic density functional theory for covalently-bonded materials
- (2019) Ming Chen et al. JOURNAL OF CHEMICAL PHYSICS
- Stochastic time-dependent DFT with optimally tuned range-separated hybrids: Application to excitonic effects in large phosphorene sheets
- (2019) Vojtěch Vlček et al. JOURNAL OF CHEMICAL PHYSICS
- Stochastic density functional theory
- (2019) Marcel D. Fabian et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Energy window stochastic density functional theory
- (2019) Ming Chen et al. JOURNAL OF CHEMICAL PHYSICS
- Orbital-free density functional theory for materials research
- (2018) William C. Witt et al. JOURNAL OF MATERIALS RESEARCH
- Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity
- (2018) David J. Huggins et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Equilibrium configurations of large nanostructures using the embedded saturated-fragments stochastic density functional theory
- (2017) Eitam Arnon et al. JOURNAL OF CHEMICAL PHYSICS
- Stochastic GW Calculations for Molecules
- (2017) Vojtěch Vlček et al. Journal of Chemical Theory and Computation
- Minimax rational approximation of the Fermi-Dirac distribution
- (2016) Jonathan E. Moussa JOURNAL OF CHEMICAL PHYSICS
- Challenges in large scale quantum mechanical calculations
- (2016) Laura E. Ratcliff et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Sublinear scaling for time-dependent stochastic density functional theory
- (2015) Yi Gao et al. JOURNAL OF CHEMICAL PHYSICS
- Stochastic Optimally Tuned Range-Separated Hybrid Density Functional Theory
- (2015) Daniel Neuhauser et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Time-dependent stochastic Bethe-Salpeter approach
- (2015) Eran Rabani et al. PHYSICAL REVIEW B
- Finite-temperature orbital-free DFT molecular dynamics: Coupling Profess and Quantum Espresso
- (2014) Valentin V. Karasiev et al. COMPUTER PHYSICS COMMUNICATIONS
- Communication: Embedded fragment stochastic density functional theory
- (2014) Daniel Neuhauser et al. JOURNAL OF CHEMICAL PHYSICS
- Breaking the Theoretical Scaling Limit for Predicting Quasiparticle Energies: The StochasticGWApproach
- (2014) Daniel Neuhauser et al. PHYSICAL REVIEW LETTERS
- Communication: Biexciton generation rates in CdSe nanorods are length independent
- (2013) Roi Baer et al. JOURNAL OF CHEMICAL PHYSICS
- Self-Averaging Stochastic Kohn-Sham Density-Functional Theory
- (2013) Roi Baer et al. PHYSICAL REVIEW LETTERS
- \mathcal{O}(N) methods in electronic structure calculations
- (2012) D R Bowler et al. REPORTS ON PROGRESS IN PHYSICS
- Efficient low-order scaling method for large-scale electronic structure calculations with localized basis functions
- (2010) Taisuke Ozaki PHYSICAL REVIEW B
- Pole-Based approximation of the Fermi-Dirac function
- (2009) Lin Lin et al. CHINESE ANNALS OF MATHEMATICS SERIES B
- Efficient integration for all-electron electronic structure calculation using numeric basis functions
- (2009) V. Havu et al. JOURNAL OF COMPUTATIONAL PHYSICS
- A note on the Pulay force at finite electronic temperatures
- (2008) Anders M. N. Niklasson JOURNAL OF CHEMICAL PHYSICS
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreFind the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
Search