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imitxelena003.bsky.social
imitxelena003
@imitxelena003.bsky.social
24 followers 35 following 2 posts
Electronic Structure and RDM theories; #compchem Professor at UPV/EHU (EH, Basque Country) Fisika Aplikatua, Gasteizko Ingenieritza Eskola
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imitxelena003.bsky.social
imitxelena003 @imitxelena003.bsky.social · Nov 25
Open-source software to carry-out NOFT calculations on molecules (energy, geom opt ...); strong-correlation friendly!

code: github.com/DoNOF/DoNOFsw
documentation: donof-documentation.readthedocs.io/en/latest/in...

#compchem
GitHub - DoNOF/DoNOFsw: Donostia Natural Orbital Functional Software
Donostia Natural Orbital Functional Software. Contribute to DoNOF/DoNOFsw development by creating an account on GitHub.
github.com
1 5
Reposted by imitxelena003
marm314.bsky.social
M. Rodríguez-Mayorga @marm314.bsky.social · 6d
arxiv.org/abs/2510.06144 Exploring the "Connections between Richardson-Gaudin States, Perfect-Pairing, and Pair Coupled-Cluster Theory." #compchem @titouloos.bsky.social @johnsontheochem.bsky.social
Connections between Richardson-Gaudin States, Perfect-Pairing, and Pair Coupled-Cluster Theory
Slater determinants underpin most electronic structure methods, but orbital-based approaches often struggle to describe strong correlation efficiently. Geminal-based theories, by contrast, naturally c...
arxiv.org
2 4
Reposted by imitxelena003
daviddesancho.bsky.social
David De Sancho @daviddesancho.bsky.social · Sep 9
📣 @xabierjota.bsky.social and I are looking for candidates for a fully funded PhD position at UPV / EHU to study intrinsically disordered proteins using molecular simulations and computational chemistry calculations
👩‍🔬🧑‍🔬

📅 Deadline: October 1st

👇 Details below, please RT
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Reposted by imitxelena003
danireta.bsky.social
Daniel Reta @danireta.bsky.social · Mar 15
Still one week to apply to one the 2 #PhD available in my group, in San Sebastián, Spain.

#chemsky
#compchem
#organicradicals
#molecularmagnetism

Come join us!

See below for more information.
danireta.bsky.social
Daniel Reta @danireta.bsky.social · Feb 25
📢📢

Two PhD positions and one summer internship available in our group to work within the ERC Starting Grant RadicalProtON project. Located at the Faculty of Chemistry of the University of the Basque Country, Spain.

More details on each position and how to apply below 👇
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imitxelena003.bsky.social
imitxelena003 @imitxelena003.bsky.social · Feb 25
www.basquequantum.eus/es/noticias/...
Investigadores Vascos Presentan un Novedoso Método de Medición de Energía en Computación Cuántica
Un nuevo artículo científico «Efficient Energy Measurement of Chemical Systems via One-Particle Reduced Density Matrix: A NOF-VQE Approach for Optimized Sampling» se ha publicado en la prestigiosa rev...
www.basquequantum.eus
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Reposted by imitxelena003
theochemehu.bsky.social
Kimika Teorikoa Lab @theochemehu.bsky.social · Feb 24
Check out the latest by Juan Felipe Huan Lew-Yee and Mario Piris from our laboratory
@dipcehu.bsky.social

pubs.acs.org/doi/10.1021/...
Efficient Energy Measurement of Chemical Systems via One-Particle Reduced Density Matrix: A NOF-VQE Approach for Optimized Sampling
In this work, we explore the use of the one-particle reduced density matrix (1RDM) to streamline energy measurements of chemical systems on quantum computers, particularly within the variational quant...
pubs.acs.org
3 3
Reposted by imitxelena003
dipcehu.bsky.social
DIPC @dipcehu.bsky.social · Feb 7
Udaran... En verano... Summer 2025 INTERNSHIPS for university students - CALL OPEN
⚛️Exciting projects in nanoscience, physics, chemistry and informatics.
✅Paid interships 
👀 Available projects, conditions, how to apply and more on our website
https://dipc.ehu.eus/en/career/internships
1
Reposted by imitxelena003
christophjacob.eu
Christoph Jacob @christophjacob.eu · Feb 10
The @acs.org has deleted its website on diversity, equity, inclusion and respect.

www.acs.org/about/divers...
www.acs.org
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Reposted by imitxelena003
marm314.bsky.social
M. Rodríguez-Mayorga @marm314.bsky.social · Feb 4
Finally published: Time-reversal symmetry in RDMFT and pCCD with complex-valued orbitals J. Chem. Phys., 162, 054716 (2025) doi.org/10.1063/5.0242504
Time-reversal symmetry in RDMFT and pCCD with complex-valued orbitals
Reduced density matrix functional theory (RDMFT) and coupled cluster theory restricted to paired double excitations (pCCD) are emerging as efficient methodologi
doi.org
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Reposted by imitxelena003
theochemehu.bsky.social
Kimika Teorikoa Lab @theochemehu.bsky.social · Jan 17
You can now watch yesterday's talk at @dipcehu.bsky.social by Eduard Matito from our lab
#compchem

www.youtube.com/live/cDJFVD9...
Ten Years Developing Electronic Structure Methods at the DIPC
YouTube video by Donostia International Physics Center
www.youtube.com
6 9
Reposted by imitxelena003
theochemehu.bsky.social
Kimika Teorikoa Lab @theochemehu.bsky.social · Nov 28
Check out the latest work on molecular reaction dynamics by by Mario Pris, Xabier Lopez and Jesus Ugalde, now out in J Phys Chem Lett
#compchemsky

@dipcehu.bsky.social

pubs.acs.org/doi/10.1021/...
Time-Resolved Chemical Bonding Structure Evolution by Direct-Dynamics Chemical Simulations
Direct-dynamics simulations monitor atomic nuclei trajectories during chemical reactions, where chemical bonds are broken and new ones are formed. While they provide valuable information about the ong...
pubs.acs.org
3 8
imitxelena003.bsky.social
imitxelena003 @imitxelena003.bsky.social · Nov 25
Open-source software to carry-out NOFT calculations on molecules (energy, geom opt ...); strong-correlation friendly!

code: github.com/DoNOF/DoNOFsw
documentation: donof-documentation.readthedocs.io/en/latest/in...

#compchem
GitHub - DoNOF/DoNOFsw: Donostia Natural Orbital Functional Software
Donostia Natural Orbital Functional Software. Contribute to DoNOF/DoNOFsw development by creating an account on GitHub.
github.com
1 5