Zobrazeno 1 - 10
of 247
pro vyhledávání: '"NAKANO, KOUSUKE"'
Basis set incompleteness error (BSIE) is a common source of error in quantum chemistry (QC) calculations, but it has not been comprehensively studied in fixed-node Diffusion Monte Carlo (FN-DMC) calculations. FN-DMC, being a projection method, is oft
Externí odkaz:
http://arxiv.org/abs/2412.00368
Publikováno v:
J. Chem. Theory Comput. 2024
Diffusion Monte Carlo (DMC) is an exact technique to project out the ground state (GS) of a Hamiltonian. Since the GS is always bosonic, in fermionic systems the projection needs to be carried out while imposing anti-symmetric constraints, which is a
Externí odkaz:
http://arxiv.org/abs/2402.01458
Publikováno v:
Phys. Rev. B 109, 205151 (2024)
Ab initio quantum Monte Carlo (QMC) is a state-of-the-art numerical approach for evaluating accurate expectation values of many-body wavefunctions. However, one of the major drawbacks that still hinders widespread QMC applications is the lack of an a
Externí odkaz:
http://arxiv.org/abs/2312.17608
Publikováno v:
J. Chem. Phys. 159, 224801 (2023)
TurboGenius is an open-source Python package designed to fully control ab initio quantum Monte Carlo (QMC) jobs using a Python script, which allows one to perform high-throughput calculations combined with TurboRVB [K. Nakano et al. J. Phys. Chem. 15
Externí odkaz:
http://arxiv.org/abs/2310.02597
We present a study of the principal deuterium Hugoniot for pressures up to $150$ GPa, using Machine Learning potentials (MLPs) trained with Quantum Monte Carlo (QMC) energies, forces and pressures. In particular, we adopted a recently proposed workfl
Externí odkaz:
http://arxiv.org/abs/2301.03570
Herein, we report accurate atomization energy calculations for 55 molecules in the Gaussian-2 (G2) set using lattice regularized diffusion Monte Carlo (LRDMC). We compare the Jastrow-Slater determinant ansatz with a more flexible JsAGPs (Jastrow corr
Externí odkaz:
http://arxiv.org/abs/2211.05447
Autor:
Tirelli, Andrea, Nakano, Kousuke
Topological data analysis (TDA) is a new emerging and powerful tool to understand the medium range structure ordering of multi-scale data. This study investigates the density anomalies observed during cooling of liquid silica from topological point o
Externí odkaz:
http://arxiv.org/abs/2208.06378
Autor:
Song, Peng, Kawaguchi, Mari, Masubuchi, Yuji, Oqmhula, Kenji, Nakano, Kousuke, Maezono, Ryo, Hongo, Kenta
Polymers containing nitrogen have attracted much attention in connection with their application to high energy density materials (HEDMs), in which energy is inherent in the triple bond. It is an interesting question whether such polymerized phases ap
Externí odkaz:
http://arxiv.org/abs/2207.06181
Lanthanum, yttrium, and cerium hydrides are the three most well-known superconducting binary hydrides (La-H, Y-H, and Ce-H systems), which have gained great attention in both theoretical and experimental studies. Recent studies have shown that ternar
Externí odkaz:
http://arxiv.org/abs/2204.01921
We have developed a technique combining the accuracy of quantum Monte Carlo in describing the electron correlation with the efficiency of a Machine Learning Potential (MLP). We use kernel regression in combination with SOAP (Smooth Overlap of Atomic
Externí odkaz:
http://arxiv.org/abs/2112.11099