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Reposted by Janus Juul Eriksen

Dagbladet Information @information.dk · Sep 4

Regeringen har ikke fundet midler til at sikre det digitale opslagsværk Den Danske Ordbog.
»I en tid, hvor fakta er til forhandling, og hvor kunstig intelligens gør det sværere at skelne sandt fra falsk, er der akut brug for troværdige, offentligt tilgængelige opslagsværker,« skriver Rasmus Elmelund

Hovedløst ikke at sikre Den Danske Ordbog

I en tid, hvor AI gør det sværere at skelne sandt fra falsk, er der akut brug for troværdige, offentligt tilgængelige opslagsværker. Det er uforståeligt, at Den Danske Ordbog er lukningstruet

www.information.dk

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Reposted by Janus Juul Eriksen

Cecilie Bjerre @cbjerre.bsky.social · 16d

I Det Unge Akademi har vi skrevet en ønskeseddel til årets forhandlinger af forskningsreserven. Læs med her:
www.altinget.dk/forskning/ar...

Det Unge Akademi: Her er vores fire ønsker til årets forskningsreserve - Altinget

Den frie forskning svækkes, hvis politiske dagsordener styrer midlerne. Der er brug for rolige rammer, langsigtet vision og reelt frie midler. Ellers mister vi fremtidens gennembrud, innovation og vid...

www.altinget.dk

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Reposted by Janus Juul Eriksen

Jan H. Jensen @janhjensen.bsky.social · 20d

#compchem

Janus Juul Eriksen @januseriksen.bsky.social · 21d

New preprint online today - spearheaded by my very talented postdoc, Jonas - on a new reusable, open-source software implementation of the second-order trust region algorithm:

arxiv.org/abs/2509.13931

Here are some of the reasons why this library may be useful for a great many in our community. 👇

A Reusable Library for Second-Order Orbital Optimization Using the Trust Region Method

We present a reusable, open-source software implementation of the second-order trust region algorithm in the new OpenTrustRegion library. We apply the implementation to the general-purpose optimizatio...

arxiv.org

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Reposted by Janus Juul Eriksen

Hugh Burton @hughburton.com · 20d

Our first @uclchemistry.bsky.social paper is now out in @pubs.acs.org... Take a look for new advances in low-spin ROHF theory for complex spin coupling! #CompChem pubs.acs.org/doi/10.1021/...

Geometric Direct Minimization for Low-Spin Restricted Open-Shell Hartree–Fock Theory

It has recently been shown that configuration state functions (CSFs) with local orbitals can provide a compact reference state for low-spin open-shell electronic structures, such as antiferromagnetic ...

pubs.acs.org

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Reposted by Janus Juul Eriksen

Cecilie Bjerre @cbjerre.bsky.social · 21d

Sammen med Thomas, @kristinabsimonsen.bsky.social og @panktroels.bsky.social fra Det Unge Akademi har jeg skrevet et debatindlæg i @politiken.dk om regeringens “åndelige oprustning” og de samtidige nedskæringer i den kulturelle infrastruktur.

Læs med her:
politiken.dk/debat/debati...

Lektorer og adjunkt: Der er lang vej til åndelig oprustning, når regeringen undergraver landets kulturelle infrastruktur

Kulturarvsinstitutioner som Den Danske Ordbog, Rigsarkivet og Det Kongelige Bibliotek er ikke luksus – de er fundamentet for vores fælles hukommelse og evne til at tænke kritisk.

politiken.dk

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Janus Juul Eriksen @januseriksen.bsky.social · 21d

Code: github.com/eriksen-lab/...

On my end, thanks to @villumfonden.bsky.social & Independent Research Fund Denmark for generous funding.

GitHub - eriksen-lab/opentrustregion: A Reusable Library for Second-Order Trust Region Orbital Optimization

A Reusable Library for Second-Order Trust Region Orbital Optimization - eriksen-lab/opentrustregion

github.com

Janus Juul Eriksen @januseriksen.bsky.social · 21d

As such, we believe our work on the OpenTrustRegion library has massive potential in making genuine and robust second-order methods widely applicable throughout our community. This is the first paper in a new Nordic collaboration with @idamaho.bsky.social & Susi Lehtola. More to come!

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Janus Juul Eriksen @januseriksen.bsky.social · 21d

Our permissibly licensed implementation can be included within both free and open-source, academically licensed closed-source, and commercial software packages. In the study, we present examples of interfaces to three different codes, and we bid future interfaces and extensions most welcome.

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Janus Juul Eriksen @januseriksen.bsky.social · 21d

To that end, our implementation guarantees robust convergence onto a local minimum in both SCF calculations and other types of applications, and we demonstrate the difference in speed to conventional methods to be negligible, even for relatively simple systems.

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Janus Juul Eriksen @januseriksen.bsky.social · 21d

In our opinion, the risk of false convergences onto saddle points in applications of HF and KS-DFT is undeniably real for first-order (and even many second-order) solvers to all but the most simple of molecular systems. These can only be safely avoided by employing robust second-order optimization.

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Janus Juul Eriksen @januseriksen.bsky.social · 21d

As examples, our study presents applications to ground-state self-consistent field (SCF) calculations as well as the spatial localization and symmetrization of molecular orbitals, and we further highlight a variety of other interesting use cases towards the end.

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Janus Juul Eriksen @januseriksen.bsky.social · 21d

The OpenTrustRegion library is designed with an intention to be more versatile, more robust, and more reusable than any previously reported implementation of the second-order trust region method for general electronic-structure calculations.

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Janus Juul Eriksen @januseriksen.bsky.social · 21d

New preprint online today - spearheaded by my very talented postdoc, Jonas - on a new reusable, open-source software implementation of the second-order trust region algorithm:

arxiv.org/abs/2509.13931

Here are some of the reasons why this library may be useful for a great many in our community. 👇

A Reusable Library for Second-Order Orbital Optimization Using the Trust Region Method

We present a reusable, open-source software implementation of the second-order trust region algorithm in the new OpenTrustRegion library. We apply the implementation to the general-purpose optimizatio...

arxiv.org

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Reposted by Janus Juul Eriksen

Christoph Dellago @chhdellago.bsky.social · 26d

Which five papers have most inspired you scientifically? Here is Michele Parrinello's answer (in no particular order):

1.) A. Rahman, "Correlations in the Motion of Atoms in Liquid Argon", Phys. Rev. 136, A405 (1964).
doi.org/10.1103/Phys...

1/5

Correlations in the Motion of Atoms in Liquid Argon

A system of 864 particles interacting with a Lennard-Jones potential and obeying classical equations of motion has been studied on a digital computer (CDC 3600) to simulate molecular dynamics in liqui...

doi.org

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Janus Juul Eriksen @januseriksen.bsky.social · Sep 4

🚨 10 days left until deadline (14 Sept) 🚨

Janus Juul Eriksen @januseriksen.bsky.social · Aug 21

The call for the first 2y postdoc position on this new project with a start by early 2026 (Jan/Feb) is now live:

efzu.fa.em2.oraclecloud.com/hcmUI/Candid...

Please share & repost. Deadline is 14 Sept. Copenhagen is a truly wonderful place to live and we offer excellent terms of employment at DTU.

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Janus Juul Eriksen @januseriksen.bsky.social · Aug 27

Et forsøg på åndsrustbekæmpelse. Regeringen melder i dag ud, at den vil afsætte 68 mio. kr. til at styrke tysk og fransk på landets videregående uddannelser:

ufm.dk/aktuelt/pres...

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Reposted by Janus Juul Eriksen

Patrick @qmechanic.bsky.social · Aug 26

After a long time in the making I am happy that this piece of work finally sees the light of day: Fault-tolerant vibrational structure calculations

arxiv.org/abs/2508.16253

#compchem #compchemsky #quantum #quantumcomputing

Fault-tolerant quantum computations of vibrational wave functions

Quantum computation of vibrational properties of molecules is a promising platform to obtain computational advantages for computational chemistry. However, fault-tolerant quantum computations of vibra...

arxiv.org

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Janus Juul Eriksen @januseriksen.bsky.social · Aug 21

The call is now live. Please see this thread for further information:

bsky.app/profile/janu...

Patrick @qmechanic.bsky.social · Aug 18

Interesting opportunity for young scientists with an excellent PI: bsky.app/profile/janu...

#CompChemSky #compchem #EUChemJobs #ChemJobs

Janus Juul Eriksen @januseriksen.bsky.social · Aug 18

I will soon advertise a call for a 2y-postdoc position in my group intended for a talented, motivated, and ambitious candidate to help develop new ways to promote bonds as kernels in the interpretation of chemical simulations.

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Janus Juul Eriksen @januseriksen.bsky.social · Aug 21

The call is now live. Please see this thread for further information:

bsky.app/profile/janu...

Chemjobber @chemjobber.bsky.social · Aug 20

#chempostdoc #chemsky 🧪⚗️

Janus Juul Eriksen @januseriksen.bsky.social · Aug 18

I will soon advertise a call for a 2y-postdoc position in my group intended for a talented, motivated, and ambitious candidate to help develop new ways to promote bonds as kernels in the interpretation of chemical simulations.

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Janus Juul Eriksen @januseriksen.bsky.social · Aug 21

Please see the official call for more information. In case you have specific questions related to the position or research theme, then write me directly: janus [at] dtu [dot] dk.

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Janus Juul Eriksen @januseriksen.bsky.social · Aug 21

The call for the first 2y postdoc position on this new project with a start by early 2026 (Jan/Feb) is now live:

efzu.fa.em2.oraclecloud.com/hcmUI/Candid...

Please share & repost. Deadline is 14 Sept. Copenhagen is a truly wonderful place to live and we offer excellent terms of employment at DTU.

1 2 4

Reposted by Janus Juul Eriksen

Chemjobber @chemjobber.bsky.social · Aug 20

#chempostdoc #chemsky 🧪⚗️

Janus Juul Eriksen @januseriksen.bsky.social · Aug 18

I will soon advertise a call for a 2y-postdoc position in my group intended for a talented, motivated, and ambitious candidate to help develop new ways to promote bonds as kernels in the interpretation of chemical simulations.

1 4

Reposted by Janus Juul Eriksen

Patrick @qmechanic.bsky.social · Aug 18

Interesting opportunity for young scientists with an excellent PI: bsky.app/profile/janu...

#CompChemSky #compchem #EUChemJobs #ChemJobs

Janus Juul Eriksen @januseriksen.bsky.social · Aug 18

I will soon advertise a call for a 2y-postdoc position in my group intended for a talented, motivated, and ambitious candidate to help develop new ways to promote bonds as kernels in the interpretation of chemical simulations.

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Janus Juul Eriksen @januseriksen.bsky.social · Aug 18

The ideal candidate for the position is a driven early-career scientist with a deep and genuine interest in seeking to better influence and complement chemical synthesis by inferring mechanistic details and reaction rules.

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Janus Juul Eriksen @januseriksen.bsky.social · Aug 18

I will soon advertise a call for a 2y-postdoc position in my group intended for a talented, motivated, and ambitious candidate to help develop new ways to promote bonds as kernels in the interpretation of chemical simulations.

1 4 6