QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

被引：100

作者：

Kent, P. R. C. ^{[1
,2
]}

Annaberdiyev, Abdulgani ^{[3
]}

Benali, Anouar ^{[4
]}

Bennett, M. Chandler ^{[5
]}

Borda, Edgar Josue Landinez ^{[6
]}

Doak, Peter ^{[1
,2
]}

Hao, Hongxia ^{[7
]}

Jordan, Kenneth D. ^{[8
]}

Krogel, Jaron T. ^{[5
]}

Kylanpaa, Ilkka ^{[9
]}

Lee, Joonho ^{[10
]}

Luo, Ye ^{[4
]}

Malone, Fionn D. ^{[6
]}

Melton, Cody A. ^{[11
]}

Mitas, Lubos ^{[3
]}

Morales, Miguel A. ^{[6
]}

Neuscamman, Eric ^{[7
,12
]}

Reboredo, Fernando A. ^{[8
]}

Rubenstein, Brenda ^{[13
]}

Saritas, Kayahan ^{[14
]}

Upadhyay, Shiv ^{[8
]}

Wang, Guangming ^{[3
]}

Zhang, Shuai ^{[15
]}

Zhao, Luning ^{[16
]}

机构：

[1] Oak Ridge Natl Lab, Ctr Nanophase, Mat Sci Div, POB 2009, Oak Ridge, TN 37831 USA

[2] Oak Ridge Natl Lab, Computat Sci & Engn Div, POB 2009, Oak Ridge, TN 37831 USA

[3] North Carolina State Univ, Dept Phys, Raleigh, NC 27695 USA

[4] Argonne Natl Lab, Computat Sci Div, 9700 S Cass Ave, Lemont, IL 60439 USA

[5] Oak Ridge Natl Lab, Mat Sci & Technol Div, POB 2009, Oak Ridge, TN 37831 USA

[6] Lawrence Livermore Natl Lab, Quantum Simulat Grp, 7000 East Ave, Livermore, CA 94551 USA

[7] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA

[8] Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA

[9] Tampere Univ, Computat Phys Lab, POB 692, Tampere 33014, Finland

[10] Columbia Univ, Dept Chem, New York, NY 10027 USA

[11] Sandia Natl Labs, Albuquerque, NM 87123 USA

[12] Lawrence Berkeley Natl Lab, Chem Sci Div, Berkeley, CA 94720 USA

[13] Brown Univ, Dept Chem, Providence, RI 02912 USA

[14] Yale Univ, Dept Appl Phys, New Haven, CT 06520 USA

[15] Univ Rochester, Lab Laser Energet, 250 E River Rd, Rochester, NY 14623 USA

[16] Univ Washington, Dept Chem, Seattle, WA 98195 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2020年 / 152卷 / 17期

关键词：

BATH CONFIGURATION-INTERACTION; COUPLED-CLUSTER METHOD; ELECTRONIC-STRUCTURE; AB-INITIO; BASIS-SETS; EFFECTIVE POTENTIALS; EXCITED-STATES; ENERGY; TENSOR; EXCITATION;

D O I：

10.1063/5.0004860

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We review recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency and reproducibility. The auxiliary field QMC (AFQMC) implementation has been greatly expanded to include k-point symmetries, tensor-hypercontraction, and accelerated graphical processing unit (GPU) support. These scaling and memory reductions greatly increase the number of orbitals that can practically be included in AFQMC calculations, increasing the accuracy. Advances in real space methods include techniques for accurate computation of bandgaps and for systematically improving the nodal surface of ground state wavefunctions. Results of these calculations can be used to validate application of more approximate electronic structure methods, including GW and density functional based techniques. To provide an improved foundation for these calculations, we utilize a new set of correlation-consistent effective core potentials (pseudopotentials) that are more accurate than previous sets; these can also be applied in quantum-chemical and other many-body applications, not only QMC. These advances increase the efficiency, accuracy, and range of properties that can be studied in both molecules and materials with QMC and QMCPACK.

引用

页数：20

共 23 条

[21] Collective surface diffusion of repulsively interacting particles on a triangular lattice:: Comparison of real-space renormalization group and Monte Carlo approaches -: art. no. 075413
Tarasenko, AA
Nieto, F
Jastrabík, L
Uebing, C
PHYSICAL REVIEW B, 2001, 64 (07): : 754131 - 7541317
[22] Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C36 Fullerene and an Iron Porphyrin Model Complex
Lee, Joonho
Malone, Fionn D.
Morales, Miguel A.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2020, 16 (05) : 3019 - 3027
[23] 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
Li Manni, Giovanni
Smart, Simon D.
Alavi, Ali
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016, 12 (03) : 1245 - 1258

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