imitxelena003
@imitxelena003.bsky.social
Electronic Structure and RDM theories; #compchem
Professor at UPV/EHU (EH, Basque Country)
Fisika Aplikatua, Gasteizko Ingenieritza Eskola
Professor at UPV/EHU (EH, Basque Country)
Fisika Aplikatua, Gasteizko Ingenieritza Eskola
Pinned
imitxelena003
@imitxelena003.bsky.social
· Nov 25
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
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
code: github.com/DoNOF/DoNOFsw
documentation: donof-documentation.readthedocs.io/en/latest/in...
#compchem
Reposted by imitxelena003
Work with @titouloos.bsky.social @marm314.bsky.social :
PP is an independent pair model with a reference Hamiltonian. The corresponding PT2 correction \approx pCCD.
Here, seniority-zero correction only in the valence. The real correction coming soon.
PP is an independent pair model with a reference Hamiltonian. The corresponding PT2 correction \approx pCCD.
Here, seniority-zero correction only in the valence. The real correction coming soon.
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-
pubs.aip.org
December 17, 2025 at 4:46 PM
Work with @titouloos.bsky.social @marm314.bsky.social :
PP is an independent pair model with a reference Hamiltonian. The corresponding PT2 correction \approx pCCD.
Here, seniority-zero correction only in the valence. The real correction coming soon.
PP is an independent pair model with a reference Hamiltonian. The corresponding PT2 correction \approx pCCD.
Here, seniority-zero correction only in the valence. The real correction coming soon.
DoNOF 2.0
New open-source program to run NOF calculations is out!
Fast to try: easy dependencies and gfortran compilation, enjoy😀
arxiv.org/pdf/2512.13550
any recommendations... at github.com/DoNOF/
#compchem #rdmft #noft
New open-source program to run NOF calculations is out!
Fast to try: easy dependencies and gfortran compilation, enjoy😀
arxiv.org/pdf/2512.13550
any recommendations... at github.com/DoNOF/
#compchem #rdmft #noft
arxiv.org
December 16, 2025 at 9:41 AM
DoNOF 2.0
New open-source program to run NOF calculations is out!
Fast to try: easy dependencies and gfortran compilation, enjoy😀
arxiv.org/pdf/2512.13550
any recommendations... at github.com/DoNOF/
#compchem #rdmft #noft
New open-source program to run NOF calculations is out!
Fast to try: easy dependencies and gfortran compilation, enjoy😀
arxiv.org/pdf/2512.13550
any recommendations... at github.com/DoNOF/
#compchem #rdmft #noft
New RDMFT-->NOFT article!
A new step towards the full description of electron correlation effects at reduced computational cost👀
arxiv.org/abs/2511.041...
A new step towards the full description of electron correlation effects at reduced computational cost👀
arxiv.org/abs/2511.041...
5- and 6-membered rings: A natural orbital functional study
The Global Natural Orbital Functional (GNOF) provides a straightforward approach to capture most electron correlation effects without needing perturbative corrections or limited active spaces selectio...
arxiv.org
November 7, 2025 at 10:18 AM
New RDMFT-->NOFT article!
A new step towards the full description of electron correlation effects at reduced computational cost👀
arxiv.org/abs/2511.041...
A new step towards the full description of electron correlation effects at reduced computational cost👀
arxiv.org/abs/2511.041...
Reposted by imitxelena003
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
October 8, 2025 at 5:30 PM
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
Reposted by imitxelena003
📣 @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
👩🔬🧑🔬
📅 Deadline: October 1st
👇 Details below, please RT
September 9, 2025 at 4:42 PM
📣 @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
👩🔬🧑🔬
📅 Deadline: October 1st
👇 Details below, please RT
Reposted by imitxelena003
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.
#chemsky
#compchem
#organicradicals
#molecularmagnetism
Come join us!
See below for more information.
📢📢
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 👇
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 👇
March 15, 2025 at 10:17 AM
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.
#chemsky
#compchem
#organicradicals
#molecularmagnetism
Come join us!
See below for more information.
Reposted by imitxelena003
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/...
@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
February 24, 2025 at 11:10 AM
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/...
@dipcehu.bsky.social
pubs.acs.org/doi/10.1021/...
Reposted by imitxelena003
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
⚛️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
February 7, 2025 at 11:50 AM
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
⚛️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
Reposted by imitxelena003
The @acs.org has deleted its website on diversity, equity, inclusion and respect.
www.acs.org/about/divers...
www.acs.org/about/divers...
www.acs.org
February 10, 2025 at 7:33 AM
The @acs.org has deleted its website on diversity, equity, inclusion and respect.
www.acs.org/about/divers...
www.acs.org/about/divers...
Reposted by imitxelena003
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
February 4, 2025 at 12:51 PM
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
Reposted by imitxelena003
You can now watch yesterday's talk at @dipcehu.bsky.social by Eduard Matito from our lab
#compchem
www.youtube.com/live/cDJFVD9...
#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
January 17, 2025 at 11:54 AM
You can now watch yesterday's talk at @dipcehu.bsky.social by Eduard Matito from our lab
#compchem
www.youtube.com/live/cDJFVD9...
#compchem
www.youtube.com/live/cDJFVD9...
Reposted by imitxelena003
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/...
#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
November 28, 2024 at 9:40 PM
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/...
#compchemsky
@dipcehu.bsky.social
pubs.acs.org/doi/10.1021/...
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
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
November 25, 2024 at 4:05 PM
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
code: github.com/DoNOF/DoNOFsw
documentation: donof-documentation.readthedocs.io/en/latest/in...
#compchem