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1 . Report
Exascale Quantum Mechanical Simulations: Navigating the Shifting Sands of Hardware and Software
저자
by
Shinde, Ravindra
;
Filippi, Claudia
;
Scemama, Anthony
;
Jalby, William
.
소스
Open Access (Arxiv)
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6 . Report
Accurate quantum Monte Carlo forces for machine-learned force fields: Ethanol as a benchmark
저자
by
Slootman, Emiel
;
Poltavsky, Igor
;
Shinde, Ravindra
;
Cocomello, Jacopo
;
Moroni, Saverio
, et al.
소스
J. Chem. Theory Comput. 2024, 20, 6020-6027
Open Access (Arxiv)
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7 . Academic Journal
TREXIO: A file format and library for quantum chemistry.
저자
by
Posenitskiy, Evgeny
;
Chilkuri, Vijay Gopal
;
Ammar, Abdallah
;
Hapka, Michał
;
Pernal, Katarzyna
, et al.
소스
Journal of Chemical Physics
. May2023, Vol. 158 Issue 17, p1-11. 11p.
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7 . Report
Double excitation energies from quantum Monte Carlo using state-specific energy optimization
저자
by
Shepard, Stuart
;
Panadés-Barrueta, Ramón Lorenzo
;
Moroni, Saverio
;
Scemama, Anthony
;
Filippi, Claudia
.
소스
Open Access (Arxiv)
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7 . Academic Journal
Scalar Relativistic All-Electron and Pseudopotential Ab Initio Study of a Minimal Nitrogenase [Fe(SH)
4
H]
−
Model Employing Coupled-Cluster and Auxiliary-Field Quantum Monte Carlo Many-Body Methods.
저자
by
Vysotskiy, Victor P.
;
Filippi, Claudia
;
Ryde, Ulf
.
소스
Journal of Physical Chemistry A; 2/22/2024, Vol. 128 Issue 7, p1358-1374, 17p
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5 . Report
Reference excitation energies of increasingly large molecules: a QMC study of cyanine dyes
저자
by
Cuzzocrea, Alice
;
Moroni, Saverio
;
Scemama, Anthony
;
Filippi, Claudia
.
소스
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6 . Periodical
Scalar Relativistic All-Electron and Pseudopotential Ab InitioStudy of a Minimal Nitrogenase [Fe(SH)4H]−Model Employing Coupled-Cluster and Auxiliary-Field Quantum Monte Carlo Many-Body Methods
저자
by
Vysotskiy, Victor P.
;
Filippi, Claudia
;
Ryde, Ulf
.
소스
The Journal of Physical Chemistry - Part A; February 2024, Vol. 128 Issue: 7 p1358-1374, 17p
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5 . Report
Energy derivatives in real-space diffusion Monte Carlo
저자
by
van Rhijn, Jesse
;
Filippi, Claudia
;
De Palo, Stefania
;
Moroni, Saverio
.
소스
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6 . Report
Tailoring CIPSI expansions for QMC calculations of electronic excitations: the case study of thiophene
저자
by
Dash, Monika
;
Moroni, Saverio
;
Filippi, Claudia
;
Scemama, Anthony
.
소스
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6 . Report
Variational principles in quantum Monte Carlo: the troubled story of variance minimization
저자
by
Cuzzocrea, Alice
;
Scemama, Anthony
;
Briels, Wim J.
;
Moroni, Saverio
;
Filippi, Claudia
.
소스
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