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The Quantum Chemistry Group
เข้าร่วมเมื่อ 11 ส.ค. 2021
The 2024 Löwdin Lecture by Joseph Subotnik
To view Joe's lecture at the Löwdin symposium you will find it here: th-cam.com/video/GZPey64eHE4/w-d-xo.html
มุมมอง: 91
วีดีโอ
The 2023 Löwdin Lecture by Heather Kulik
มุมมอง 4112 ชั่วโมงที่ผ่านมา
To view Heather Kulik's lecture at the Löwdin Symposium check it here: th-cam.com/video/prW3toxmy1I/w-d-xo.html
A universal framework for multiconfigurational DFT
มุมมอง 41วันที่ผ่านมา
Prof. Mickaël Delcey Lund University, Lund, Sweden Abstract Strong correlation has been argued to be the last remaining weakness of DFT.[1] It shows up in several situations of high relevance to modern chemistry, such as transition metal complexes, especially antiferromagnetically coupled multi-metallic complexes, as well as in photochemistry, especially around conical intersections. Decades of...
Drawing the landscape for ion diffusion in solid-state electrolytes
มุมมอง 28วันที่ผ่านมา
Professor Amber Mace Uppsala University, Uppsala Sweden Abstract Drawing the landscape for ion diffusion in solid-state electrolytes The development of novel cost-efficient multi-scale modelling strategies for modelling the ion diffusion in solid-state electrolytes can provide ground-breaking insight into the various (compositional and other) factors that govern the conduction mechanisms. This ...
Phase Space Approaches to Electronic Structure: A New Paradigm For Chiral Induced Spin Selectivity
มุมมอง 85วันที่ผ่านมา
Prof. Joseph Subotnik Princeton Univ. NJ, USA Löwdin Lecturer 2024 Abstract The Born-Oppenheimer approximation is the cornerstone of chemistry, the idea that electronic structure and molecular orbitals are defined relative to a stationary set of coordinates for the nuclei. This premise is based on the important differences in mass between electrons and nuclei, and the all important fact that nu...
Wave function-based density operators for electronic structure theory
มุมมอง 34วันที่ผ่านมา
Prof. Ida-Marie Høyvik NTNU, Trondheim, Norway Abstract In molecular electronic-structure theory we have a wide variety of electronic wave function models, ranging from the simple Hartree-Fock model to the exact (for a given one-electron basis) full configuration interaction model. The wave function models have been extensively tested and benchmarked with respect to capabilities and limitations...
Exploiting ... Symmetry to Estimate the Exact Ground-State Correlation Energy of Benzene ...
มุมมอง 14วันที่ผ่านมา
Prof. Janus J. Eriksen DTU Chemistry, Denmark Abstract Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many typical choices of localized orbitals tend to be related by selected, near-exact symmetry operations...
Machine learning accelerated design from molecules to materials
มุมมอง 37วันที่ผ่านมา
Prof. Heather Kulik MIT, Cambridge, MA, USA Löwdin Lecturer 2023 Abstract Machine learning (ML)-accelerated discovery of materials, i.e., via surrogate models paired with efficient optimization algorithms, holds immense promise to overcome the conventional limitations of computational cost of first-principles electronic structure calculations. Nevertheless, surrogate models inherit the bias of...
Recent developments in fully numerical electronic structure calculations
มุมมอง 56วันที่ผ่านมา
Prof. Susi Lehtola Univ. of Helsinki, Helsinki, Finland Abstract I will discuss our recent avenues into fully numerical [1] electronic structure calculations, with the ultimate goal of developing new reusable [2] software infrastructure for electronic structure calculations with numerical atomic orbital (NAO) basis sets, which we expect to replace Gaussian basis technology in the near future....
Data-Driven Transition Metal Chemistry with Evolutionary and Deep Learning Approaches
มุมมอง 38วันที่ผ่านมา
Res. Prof. David Balcells Hylleraas Centre of Excellence for Quantum Molecular Sciences, Oslo, Norway Abstract In this talk, I will present a brief overview on the research done in my group in the fields of evolutionary and deep machine learning, and how we are trying to combine these two approaches[1] in the discovery of transition metal complexes. In particular, I will focus on multiobjective...
Solving computational/quantum chemical problems with a “digital” touch (or vice versa)
มุมมอง 41วันที่ผ่านมา
Prof. Clemence Corminboeuf Laboratory for Computational Molecular Design, Lausanne, Switzerland Löwdin Lecturer 2022 Abstract A source of inspiration for quantum chemists involves overcoming the complexity of the electronic structure problem by leveraging physics-based statistical models.[1] Likewise, the field of computational chemistry has increasingly relied on data-driven pipelines aimed a...
Introductory remarks
มุมมอง 27วันที่ผ่านมา
Introductory remarks by the Deputy Vice Chancellor Professor Charlotte Platzer Björkman.
Supspace Gradient-Enhanced Kriging: A Superior SCF Optimization Method, by Daniel Wessling
มุมมอง 1013 หลายเดือนก่อน
Since its development the dominating optimization method for the HF- and DFT-SCF procedure has been DIIS. In this work a new candidate for a superior optimization method called Subspace Gradient Enhanced Kriging (s-GEK) is presented. Being a method more closely related to machine learning, s-GEK is fundamentally different from conventional optimization procedures: S-GEK is built around a covari...
Towards practical AI-enhanced computational chemistry
มุมมอง 157ปีที่แล้ว
Towards practical AI-enhanced computational chemistry
Natural Quantum Monte Carlo Computation of Excited States
มุมมอง 220ปีที่แล้ว
Natural Quantum Monte Carlo Computation of Excited States
Machine learning of electronic structure for quantum dynamics and molecular design
มุมมอง 249ปีที่แล้ว
Machine learning of electronic structure for quantum dynamics and molecular design
On Electrons and Machine Learning Force Fields
มุมมอง 116ปีที่แล้ว
On Electrons and Machine Learning Force Fields
Ab-Initio Potential Energy Surfaces via Graph Neural Networks
มุมมอง 276ปีที่แล้ว
Ab-Initio Potential Energy Surfaces via Graph Neural Networks
Construction of orbital-free DFT scheme and its evaluation by ML
มุมมอง 134ปีที่แล้ว
Construction of orbital-free DFT scheme and its evaluation by ML
Machine Learning Aided Quantum Chemistry Discovery in the Solution Phase
มุมมอง 123ปีที่แล้ว
Machine Learning Aided Quantum Chemistry Discovery in the Solution Phase
Quantum chemical Hamiltonians as flexible and interpretable model forms for machine learning
มุมมอง 33ปีที่แล้ว
Quantum chemical Hamiltonians as flexible and interpretable model forms for machine learning
LASP Software for Large-Scale Catalysis Simulations
มุมมอง 69ปีที่แล้ว
LASP Software for Large-Scale Catalysis Simulations
Exploration of the Two-electron Correlation Space with Data-driven Quantum Chemistry
มุมมอง 43ปีที่แล้ว
Exploration of the Two-electron Correlation Space with Data-driven Quantum Chemistry
Semi-empirical property predictors for inverse design
มุมมอง 81ปีที่แล้ว
Semi-empirical property predictors for inverse design
Finite-field molecular dynamics simulation goes machine-learned
มุมมอง 42ปีที่แล้ว
Finite-field molecular dynamics simulation goes machine-learned
Machine Learning Electronic Excitations in Complex and Multichromophoric Systems
มุมมอง 68ปีที่แล้ว
Machine Learning Electronic Excitations in Complex and Multichromophoric Systems
Deep generative models for biomolecular engineering
มุมมอง 140ปีที่แล้ว
Deep generative models for biomolecular engineering
Great background info for your talk! 😊
Lovely talk, exciting topic!
tack.
Are there slides??
You have to contact the lecturer directly, please.
TH-cam recommended this to me
Hii, very good explanation ♥️♥️
Excellent presentation! Thank you very much for making this available online!! I will check out the caspt2-gradients branch. I found the argument for using RMS-CASPT2 compelling.
1:40:42 “You can hardly be more economical in science than calculate one average value in 1817 and be remembered in 2020 for that” I’m glad to have actually stayed to hear this one
40:57’ prof solomon