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Investigating the effects of oxygen doping on the structural and electronic properties of small lithium clusters using density functional theory, quantum Monte Carlo, and Hartree-Fock calculations
Investigating the effects of oxygen doping on the structural and electronic properties of small lithium clusters using density functional theory, quantum Monte Carlo, and Hartree-Fock calculations
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Investigating the effects of oxygen doping on the structural and electronic properties of small lithium clusters using density functional theory, quantum Monte Carlo, and Hartree-Fock calculations

Braulio Gabriel Alencar Brito Guo-Qiang Hai; Ladir Cândido

Chemical Physics Letters Amsterdam v. 831, p. 140856-1-140856-8, Nov. 2023

Amsterdam 2023

Disponible en IFSC - Inst. Física de São Carlos    (PROD035005 )(Obténgalo)

2
Electron correlation effects in boron clusters BQn (for Q = 1, 0, 1 and n r 13) based on quantum Monte Carlo simulations
Electron correlation effects in boron clusters BQn (for Q = 1, 0, 1 and n r 13) based on quantum Monte Carlo simulations
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Electron correlation effects in boron clusters BQn (for Q = 1, 0, 1 and n r 13) based on quantum Monte Carlo simulations

E. M. Isaac Moreira B. G. A Brito; Guo-Qiang Hai; Ladir Cândido

Physical Chemistry Chemical Physics Cambridge v. 24, n. 5, p. 3119-3128, Feb. 2022

Cambridge 2022

Disponible en IFSC - Inst. Física de São Carlos    (PROD032698 )(Obténgalo)

3
Fixed-node diffusion MonteCarlo simulation of small ionized carbon clusters
Fixed-node diffusion MonteCarlo simulation of small ionized carbon clusters
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Fixed-node diffusion MonteCarlo simulation of small ionized carbon clusters

B. G. A. Brito Guo-Qiang Hai; Ladir Cândido

Chemical Physics Letters Amsterdam v. 804, p. 139888-1-139888-7, Oct. 2022

Amsterdam 2022

Disponible en IFSC - Inst. Física de São Carlos    (PROD033287 )(Obténgalo)

4
A quantum Monte Carlo study of the structural and electronic properties of small boron clusters Bn (n = 1, …,13)
A quantum Monte Carlo study of the structural and electronic properties of small boron clusters Bn (n = 1, …,13)
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A quantum Monte Carlo study of the structural and electronic properties of small boron clusters Bn (n = 1, …,13)

E. M. Isaac Moreira B. G. A Brito; Guo-Qiang Hai; Ladir Cândido

Chemical Physics Letters Amsterdam : Elsevier BV v. 754, p. 137636-1-137636-7, Sept. 2020

Amsterdam 2020

Disponible en IFSC - Inst. Física de São Carlos    (PROD030496 )(Obténgalo)

5
Quantum effects on elastic constants of diamond by path-integral Monte Carlo simulations
Quantum effects on elastic constants of diamond by path-integral Monte Carlo simulations
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Quantum effects on elastic constants of diamond by path-integral Monte Carlo simulations

B. G. A. Brito Guo-Qiang Hai; Ladir Cândido

Computational Materials Science Amsterdam : Elsevier BV v. 173, p. 109387-109387-6, Fev. 2020

Amsterdam 2020

Disponible en IFSC - Inst. Física de São Carlos    (PROD029885 )(Obténgalo)

6
Analysis of the ionization potentials of small superalkali lithium clusters based on quantum Monte Carlo simulations
Analysis of the ionization potentials of small superalkali lithium clusters based on quantum Monte Carlo simulations
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Analysis of the ionization potentials of small superalkali lithium clusters based on quantum Monte Carlo simulations

B. G. A. Brito Guo-Qiang Hai; Ladir Cândido

Chemical Physics Letters Amsterdam : Elsevier BV v. 708, p. 54-60, Sept. 2018

Amsterdam 2018

Disponible en IFSC - Inst. Física de São Carlos    (PROD027620 )(Obténgalo)

7
Thermodynamic properties of solid molecular hydrogen by path integral Monte Carlo simulations
Thermodynamic properties of solid molecular hydrogen by path integral Monte Carlo simulations
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Thermodynamic properties of solid molecular hydrogen by path integral Monte Carlo simulations

B. G. A. Brito Ladir Cândido; J. N. Teixeira Rabelo; Guo-Qiang Hai

Chemical Physics Letters Amsterdam : Elsevier BV v. 691, p. 330-335, Jan. 2018

Amsterdam 2018

Disponible en IFSC - Inst. Física de São Carlos    (PROD027118 )(Obténgalo)

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  1. Moreira, E  (2)
  2. Rabelo, J  (1)
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por este autor/creador:

  1. Hai, G
  2. Brito, B
  3. Cândido, L
  4. Moreira, E
  5. Rabelo, J

con este tema:

  1. Hidrogênio
  2. Método De Monte Carlo
  3. Termodinâmica

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