198 related articles for article (PubMed ID: 33261485)
21. Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules.
Sukurma Z; Schlipf M; Humer M; Taheridehkordi A; Kresse G
J Chem Theory Comput; 2023 Aug; 19(15):4921-4934. PubMed ID: 37470356
[TBL] [Abstract][Full Text] [Related]
22. Accelerating Auxiliary-Field Quantum Monte Carlo Simulations of Solids with Graphical Processing Units.
Malone FD; Zhang S; Morales MA
J Chem Theory Comput; 2020 Jul; 16(7):4286-4297. PubMed ID: 32437147
[TBL] [Abstract][Full Text] [Related]
23. Using Density Matrix Quantum Monte Carlo for Calculating Exact-on-Average Energies for
Petras HR; Ramadugu SK; Malone FD; Shepherd JJ
J Chem Theory Comput; 2020 Feb; 16(2):1029-1038. PubMed ID: 31944692
[TBL] [Abstract][Full Text] [Related]
24. An auxiliary-field quantum Monte Carlo study of the chromium dimer.
Purwanto W; Zhang S; Krakauer H
J Chem Phys; 2015 Feb; 142(6):064302. PubMed ID: 25681901
[TBL] [Abstract][Full Text] [Related]
25. Spectral Functions from Auxiliary-Field Quantum Monte Carlo without Analytic Continuation: The Extended Koopmans' Theorem Approach.
Lee J; Malone FD; Morales MA; Reichman DR
J Chem Theory Comput; 2021 Jun; 17(6):3372-3387. PubMed ID: 33983735
[TBL] [Abstract][Full Text] [Related]
26. Molecular exchange Monte Carlo: A generalized method for identity exchanges in grand canonical Monte Carlo simulations.
Soroush Barhaghi M; Torabi K; Nejahi Y; Schwiebert L; Potoff JJ
J Chem Phys; 2018 Aug; 149(7):072318. PubMed ID: 30134670
[TBL] [Abstract][Full Text] [Related]
27. Selected configuration interaction wave functions in phaseless auxiliary field quantum Monte Carlo.
Mahajan A; Lee J; Sharma S
J Chem Phys; 2022 May; 156(17):174111. PubMed ID: 35525646
[TBL] [Abstract][Full Text] [Related]
28. Classical statistical mechanics in the grand canonical ensemble.
Ströker P; Meier K
Phys Rev E; 2021 Jul; 104(1-1):014117. PubMed ID: 34412323
[TBL] [Abstract][Full Text] [Related]
29. On Achieving High Accuracy in Quantum Chemical Calculations of 3 d Transition Metal-Containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules.
Shee J; Rudshteyn B; Arthur EJ; Zhang S; Reichman DR; Friesner RA
J Chem Theory Comput; 2019 Apr; 15(4):2346-2358. PubMed ID: 30883110
[TBL] [Abstract][Full Text] [Related]
30. Quantum Monte Carlo simulation in the canonical ensemble at finite temperature.
Van Houcke K; Rombouts SM; Pollet L
Phys Rev E Stat Nonlin Soft Matter Phys; 2006 May; 73(5 Pt 2):056703. PubMed ID: 16803070
[TBL] [Abstract][Full Text] [Related]
31. Worm algorithm and diagrammatic Monte Carlo: a new approach to continuous-space path integral Monte Carlo simulations.
Boninsegni M; Prokof'ev NV; Svistunov BV
Phys Rev E Stat Nonlin Soft Matter Phys; 2006 Sep; 74(3 Pt 2):036701. PubMed ID: 17025780
[TBL] [Abstract][Full Text] [Related]
32. Field-accelerated Monte Carlo simulations in the canonical and isothermal-isobaric ensembles.
Zong J; Meng D
J Chem Phys; 2020 Oct; 153(14):144104. PubMed ID: 33086845
[TBL] [Abstract][Full Text] [Related]
33. Local Embedding and Effective Downfolding in the Auxiliary-Field Quantum Monte Carlo Method.
Eskridge B; Krakauer H; Zhang S
J Chem Theory Comput; 2019 Jul; 15(7):3949-3959. PubMed ID: 31244125
[TBL] [Abstract][Full Text] [Related]
34. Chemical Transformations Approaching Chemical Accuracy via Correlated Sampling in Auxiliary-Field Quantum Monte Carlo.
Shee J; Zhang S; Reichman DR; Friesner RA
J Chem Theory Comput; 2017 Jun; 13(6):2667-2680. PubMed ID: 28481546
[TBL] [Abstract][Full Text] [Related]
35. Thermodynamics and partitioning of homopolymers into a slit-A grand canonical Monte Carlo simulation study.
Jiang W; Wang Y
J Chem Phys; 2004 Aug; 121(8):3905-13. PubMed ID: 15303959
[TBL] [Abstract][Full Text] [Related]
36. Taming the Sign Problem in Auxiliary-Field Quantum Monte Carlo Using Accurate Wave Functions.
Mahajan A; Sharma S
J Chem Theory Comput; 2021 Aug; 17(8):4786-4798. PubMed ID: 34232637
[TBL] [Abstract][Full Text] [Related]
37. Automatic Control of Solvent Density in Grand Canonical Ensemble Monte Carlo Simulations.
Speidel JA; Banfelder JR; Mezei M
J Chem Theory Comput; 2006 Sep; 2(5):1429-34. PubMed ID: 26626850
[TBL] [Abstract][Full Text] [Related]
38. Imaginary time correlations and the phaseless auxiliary field quantum Monte Carlo.
Motta M; Galli DE; Moroni S; Vitali E
J Chem Phys; 2014 Jan; 140(2):024107. PubMed ID: 24437865
[TBL] [Abstract][Full Text] [Related]
39. ipie: A Python-Based Auxiliary-Field Quantum Monte Carlo Program with Flexibility and Efficiency on CPUs and GPUs.
Malone FD; Mahajan A; Spencer JS; Lee J
J Chem Theory Comput; 2023 Jan; 19(1):109-121. PubMed ID: 36503227
[TBL] [Abstract][Full Text] [Related]
40. Constant Pressure Path Integral Gibbs Ensemble Monte Carlo Method.
Kowalczyk P; Gauden PA; Terzyk AP; Pantatosaki E; Papadopoulos GK
J Chem Theory Comput; 2013 Jul; 9(7):2922-9. PubMed ID: 26583975
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]