From henrik.gronbeck at chalmers.se  Wed Dec  6 14:42:38 2023
From: henrik.gronbeck at chalmers.se (=?iso-8859-1?Q?Henrik_Gr=F6nbeck?=)
Date: Wed, 6 Dec 2023 13:42:38 +0000
Subject: [Chemicalphysicstheory] Theory group meeting on Friday
Message-ID: <GV3P280MB09388924B1169E132264B405EB84A@GV3P280MB0938.SWEP280.PROD.OUTLOOK.COM>

Hej Everyone!

The next theory group meeting is on Friday.

Date: 8 December
Time: 9.00
Location: Nexus

Joakim will give a presentation with the title:

"Can machine learning potentials give DFT a run for its money?"

Welcome!

Henrik
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From joabro at chalmers.se  Fri Dec  8 15:56:57 2023
From: joabro at chalmers.se (Joakim Brorsson)
Date: Fri, 8 Dec 2023 14:56:57 +0000
Subject: [Chemicalphysicstheory] Theory group meeting on Friday
In-Reply-To: <68E80D8E-ECF0-452D-94F4-18C5738271E2@chalmers.se>
References: <GV3P280MB09388924B1169E132264B405EB84A@GV3P280MB0938.SWEP280.PROD.OUTLOOK.COM>
	<68E80D8E-ECF0-452D-94F4-18C5738271E2@chalmers.se>
Message-ID: <DCC52B78-DA16-45C7-89BD-F0A222605363@chalmers.se>

Hi (again) everyone

I tried to send a copy of my presentation from this morning, but the size limits for messages sent to this mailing list is very strict so I will provide you with a link instead:
https://www.dropbox.com/scl/fi/qa28btjunb9ecxdhgslqu/theory_meeting_2023-12-08_Joakim_Brorsson.pdf?rlkey=x7r1hq9esl2mnh8fkahd1l42h&dl=0

If there is time available on the clusters and I feel the urge, I might perform similar tests for the other MLPs. This is not on the top of my list of priorities, however.

With regards

Joakim

On 8 Dec 2023, at 13:28, Joakim Brorsson <joabro at chalmers.se> wrote:

Hi everyone

Here is a copy of my presentation from this morning. If there is time available on the clusters and I feel the urge, I might perform similar tests for the other MLPs. This is not on the top of my list of priorities, however.
<presentation.pdf>
With regards

Joakim

On 6 Dec 2023, at 14:42, Henrik Gr?nbeck <henrik.gronbeck at chalmers.se> wrote:

Hej Everyone!

The next theory group meeting is on Friday.

Date: 8 December
Time: 9.00
Location: Nexus

Joakim will give a presentation with the title:

"Can machine learning potentials give DFT a run for its money?"

Welcome!

Henrik
--
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https://lists.chalmers.se/mailman/listinfo/chemicalphysicstheory


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From joabro at chalmers.se  Fri Dec  8 13:29:08 2023
From: joabro at chalmers.se (Joakim Brorsson)
Date: Fri, 08 Dec 2023 12:29:08 -0000
Subject: [Chemicalphysicstheory] Theory group meeting on Friday
In-Reply-To: <GV3P280MB09388924B1169E132264B405EB84A@GV3P280MB0938.SWEP280.PROD.OUTLOOK.COM>
References: <GV3P280MB09388924B1169E132264B405EB84A@GV3P280MB0938.SWEP280.PROD.OUTLOOK.COM>
Message-ID: <68E80D8E-ECF0-452D-94F4-18C5738271E2@chalmers.se>

Hi everyone

Here is a copy of my presentation from this morning. If there is time available on the clusters and I feel the urge, I might perform similar tests for the other MLPs. This is not on the top of my list of priorities, however.
With regards

Joakim

On 6 Dec 2023, at 14:42, Henrik Gr?nbeck <henrik.gronbeck at chalmers.se> wrote:

Hej Everyone!

The next theory group meeting is on Friday.

Date: 8 December
Time: 9.00
Location: Nexus

Joakim will give a presentation with the title:

"Can machine learning potentials give DFT a run for its money?"

Welcome!

Henrik
--
Chemicalphysicstheory mailing list
Chemicalphysicstheory at lists.chalmers.se<mailto:Chemicalphysicstheory at lists.chalmers.se>
https://lists.chalmers.se/mailman/listinfo/chemicalphysicstheory

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From henrik.gronbeck at chalmers.se  Fri Dec 29 19:57:25 2023
From: henrik.gronbeck at chalmers.se (=?Windows-1252?Q?Henrik_Gr=F6nbeck?=)
Date: Fri, 29 Dec 2023 18:57:25 +0000
Subject: [Chemicalphysicstheory] =?windows-1252?q?Fw=3A_Monte_Carlo_metho?=
 =?windows-1252?q?ds=2C_70_years_after_Metropolis_et_al=2E_=281953=29_=96_?=
 =?windows-1252?q?Now_Open_for_Submissions!?=
In-Reply-To: <1XPS.8HS4U.E51E8908C8F03C27C9QZHF2949C29C5F170249.b45193eb-c4e9-4396-b892-19928e1cb811@aip-info.org>
References: <1XPS.8HS4U.E51E8908C8F03C27C9QZHF2949C29C5F170249.b45193eb-c4e9-4396-b892-19928e1cb811@aip-info.org>
Message-ID: <GVZP280MB0935DCA5E77A8145BAFCDABDEB9DA@GVZP280MB0935.SWEP280.PROD.OUTLOOK.COM>

Hej!

70 years since the first Monte Carlo paper (they use electronic
computers!). It could be interesting to read!

Henrik

________________________________
From: The Journal of Chemical Physics <journals at aip-info.org>
Sent: Friday, December 29, 2023 5:21 PM
To: Henrik Gr?nbeck <henrik.gronbeck at chalmers.se>
Subject: Monte Carlo methods, 70 years after Metropolis et al. (1953) ? Now Open for Submissions!


Submit to this Special Topic today

View in Browser<https://aip-info.org/1XPS-8HS4U-E51E8908C8F03C27C9QZHF2949C29C5F170249/cr.aspx>

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Call for Papers
Special Topic: Monte Carlo methods, 70 years after Metropolis et al. (1953)
[https://i.emlfiles4.com/cmpimg/2/5/3/0/9/files/imagecache/14266542/w660_13857441_aip4319jcpmontecarlo250x250.jpg]<https://aip-info.org/1XPS-8HS4U-C9QZHF-5CCRY3-1/c.aspx>

The Monte Carlo method, which involves generating random numbers to solve physical problems, was originally proposed by John Von Neumann and Stanislaw Ulam. In 1953, Metropolis and colleagues published "Equation of State Calculations by Fast Computing Machines<https://aip-info.org/1XPS-8HS4U-C9QZHF-5CFUG9-1/c.aspx>? [J. Chem. Phys. 21, 1087?1092, 1953] reporting the use of the Monte Carlo method in the first simulations of a condensed matter system.

Since 1953, a wide variety of algorithms based on the Monte Carlo method have been developed and applied to study classical systems ranging from liquids to proteins. Monte Carlo methods have been developed to provide enhanced sampling and explore rare events in classical systems, extended to model dynamical processes, and employed to solve quantum problems related to electronic structures and nuclear quantum effects.


Today, the Monte Carlo method is widely used for classical, quantum, and dynamical simulations. This Special Topic<https://aip-info.org/1XPS-8HS4U-C9QZHF-5CCRY3-1/c.aspx> celebrates the 70th anniversary of the seminal publication of Metropolis et al. in The Journal of Chemical Physics by demonstrating the vitality of the Monte Carlo method in contemporary research.



Topics covered include, but are not limited to:

?

[https://i.emlfiles4.com/cmpimg/t/s.gif]

Classical Monte Carlo simulations

?

[https://i.emlfiles4.com/cmpimg/t/s.gif]

Quantum Monte Carlo

?

[https://i.emlfiles4.com/cmpimg/t/s.gif]

Nuclear quantum effects

?

[https://i.emlfiles4.com/cmpimg/t/s.gif]

Classical Monte Carlo simulation software

?

[https://i.emlfiles4.com/cmpimg/t/s.gif]

Quantum Monte Carlo software

?

[https://i.emlfiles4.com/cmpimg/t/s.gif]

Kinetic and dynamic Monte Carlo

?

[https://i.emlfiles4.com/cmpimg/t/s.gif]

Rare event sampling

?

[https://i.emlfiles4.com/cmpimg/t/s.gif]

New applications of the Monte Carlo technique

?

[https://i.emlfiles4.com/cmpimg/t/s.gif]

Fundamentals of Monte Carlo/Markov chain methods: Mathematics and Statistics





Guest Editors

Edward Maginn<https://aip-info.org/1XPS-8HS4U-C9QZHF-5C73TU-1/c.aspx>, University of Notre Dame

Ilja Siepmann<https://aip-info.org/1XPS-8HS4U-C9QZHF-5C73TV-1/c.aspx>, University of Minnesota

Julian Tirado-Rives<https://aip-info.org/1XPS-8HS4U-C9QZHF-5C73TW-1/c.aspx>, Yale University

Daan Frenkel<https://aip-info.org/1XPS-8HS4U-C9QZHF-5C73TX-1/c.aspx>, University of Cambridge

Claudia Filippi<https://aip-info.org/1XPS-8HS4U-C9QZHF-5C73TY-1/c.aspx>, University of Twente

Kristen Fichthorn<https://aip-info.org/1XPS-8HS4U-C9QZHF-5C73TZ-1/c.aspx>, Penn State University

Yuko Okamoto<https://aip-info.org/1XPS-8HS4U-C9QZHF-5C73U0-1/c.aspx>, Nagoya University

Werner Krauth<https://aip-info.org/1XPS-8HS4U-C9QZHF-5C73U1-1/c.aspx>, ?cole Normale Sup?rieure





JCP Editors

Carlos Vega<https://aip-info.org/1XPS-8HS4U-C9QZHF-5C73U2-1/c.aspx>, University Complutense of Madrid

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Francesco Sciortino<https://aip-info.org/1XPS-8HS4U-C9QZHF-5C73U4-1/c.aspx>, Universita' di Roma La Sapienza

David Manolopoulos<https://aip-info.org/1XPS-8HS4U-C9QZHF-5CCRY4-1/c.aspx>, University of Oxford

Michele Ceriotti<https://aip-info.org/1XPS-8HS4U-C9QZHF-5CCRY5-1/c.aspx>, EPFL, Institute of Materials

Angelos Michaelides<https://aip-info.org/1XPS-8HS4U-C9QZHF-5CCRY6-1/c.aspx>, University of Cambridge



Submission Deadline: May 30, 2024

LEARN MORE ><https://aip-info.org/1XPS-8HS4U-C9QZHF-5CCRY3-1/c.aspx>


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