Density Functional Theory and Beyond IV
FOCUS · N01 · ID: 48259
Presentations
-
Exciton diffusion from first principles: role of crystal packing and composition
ORAL · Invited
–
Publication: 'Signatures of Dimensionality and Symmetry in Exciton Band Structure: Consequences for Exciton Dynamics and Transport, DY Qiu, G Cohen, D Novichkova, S Refaely-Abramson, Nano Letters 21, 7644-7650 (2021)
Presenters
-
Sivan Refaely-Abramson
- Weizmann Institute of Science
Authors
-
Sivan Refaely-Abramson
- Weizmann Institute of Science
-
-
An optimal tuning perspective of range-separated double-hybrid functionals
ORAL
–
Presenters
-
Michal Hartstein
- Weizmann Institute of Science
Authors
-
Michal Hartstein
- Weizmann Institute of Science
-
Georgia Prokopiou
- Weizmann Institute of Science
-
Niranjan Govind
- Pacific Northwest National Laboratory
-
Leeor Kronik
- Weizmann Institute of Science
- Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel
-
-
Range-Separated Hybrid Functional Pseudopotentials
ORAL
–
Presenters
-
Georgia Prokopiou
- Weizmann Institute of Science
Authors
-
Georgia Prokopiou
- Weizmann Institute of Science
-
Yang Yang
- Cornell University
-
Tian Qiu
- University of Pennsylvania
-
Aaron M Schankler
- University of Pennsylvania
-
Andrew M Rappe
- University of Pennsylvania
-
Leeor Kronik
- Weizmann Institute of Science
- Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel
-
Robert A Distasio
- Cornell University
-
-
Range-separated van der Waals density functional hybrids
ORAL
–
Publication: 1. Vivekanand Shukla, Yang Jiao, Carl M Frostenson and Per Hyldgaard, J. Phys.: Condens. Matter, https://doi.org/10.1088 /1361-648X/ac2ad2 (2021)
2. Per Hyldgaard, Yang Jiao and Vivekanand Shukla, J. Phys.: Condens. Matter 32 393001 (2020)Presenters
-
Vivekanand Shukla
- Chalmers Univ of Tech
Authors
-
Vivekanand Shukla
- Chalmers Univ of Tech
-
Yang Jiao
- Chalmers University of Technology
-
Carl M Frostenson
- Chalmers University of Technology
- chalmers
-
Per Hyldgaard
- Chalmers Univ of Tech
-
-
Band Gap Problem Caused by Widespread Errors in Calculations and not by Density Functional Theory (DFT)
ORAL
–
Presenters
-
Diola Bagayoko
- Southern University and A&M College
Authors
-
Yuriy Malozovsky
- Southern University and A&M College
- Department of Mathematics and Physics, Southern University and A&M College, Baton Rouge, LA 70813, USA
-
Diola Bagayoko
- Southern University and A&M College
-
Yacouba I Diakite
- Department of Physics, Center of Calculation, Modeling and Simulation (CCMS), College of Sciences and Techniques (CST) Technologies of Bamako (USTTB), Bamako, Mali
- University of Sciences, Techniques, and Technologies of Bamako (USTTB), Bamako, Mali
-
-
Quasiparticle band structures of halide double perovskites using Wannier-localized optimally tuned screened range separated hybrid functionals
ORAL
–
Presenters
-
Francisca Sagredo
- Lawrence Berkeley National Laboratory
- Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.
Authors
-
Francisca Sagredo
- Lawrence Berkeley National Laboratory
- Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.
-
Stephen E Gant
- University of California, Berkeley
- Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.
-
Guy Ohad
- Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science
- Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel
- Weizmann Institute for Science
-
Jonah B Haber
- University of California, Berkeley
- University of California, Berkeley; Lawrence Berkeley National Laboratory
- Department of Physics, University of California, Berkeley
- Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.
-
Marina R Filip
- University of Oxford
- Department of Physics, University of Oxford, Oxford OX1 3PJ, United Kingdom.
-
Leeor Kronik
- Weizmann Institute of Science
- Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel
-
Jeffrey B Neaton
- Lawrence Berkeley National Laboratory
- University of California, Berkeley; Lawrence Berkeley National Laboratory; Kavli Energy NanoSciences Institute at Berkeley
- Department of Physics, University of California, Berkeley; Materials Sciences Division, Lawrence Berkeley National Laboratory; Kavli Energy NanoScience Institute at Berkeley
- Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720; Kavli Energy Nano
-
-
Effect of Structural Defects on the Interaction of DNA Bases with Graphene Nanoribbons: van der Waals Corrected Density Functional Theory Calculations
ORAL
–
Presenters
-
Benjamin O Tayo
- University of Central Oklahoma
Authors
-
Benjamin O Tayo
- University of Central Oklahoma
-
Sagar Ghimire
- East Central Universiy
-
Pujan Khatri
- East Central University
-
Sanjiv K Jha
- East Central University
-
-
Van der Waals contributions in DFT calculations of cysteine-Au adsorption
ORAL
–
Presenters
-
Emiliano Ventura-Macias
- Universidad Autónoma de Madrid
Authors
-
Emiliano Ventura-Macias
- Universidad Autónoma de Madrid
-
Ruben Perez
- Univ Autonoma de Madrid
-
-
Accurate non-covalent interactions from models for the Møller-Plesset adiabatic connection
ORAL
–
Publication: [1] Vuckovic S, Fabiano E, Gori-Giorgi P, Burke K. MAP: an MP2 accuracy predictor for weak interactions from adiabatic connection theory. Journal of chemical theory and computation. 2020 May 7;16(7):4141-9.
[2] Vuckovic S, Gori-Giorgi P, Della Sala F, Fabiano E. Restoring size consistency of approximate functionals constructed from the adiabatic connection. The journal of physical chemistry letters. 2018 May 22;9(11):3137-42.
[3] Seidl M, Giarrusso S, Vuckovic S, Fabiano E, Gori-Giorgi P. Communication: Strong-interaction limit of an adiabatic connection in Hartree-Fock theory. The Journal of chemical physics. 2018 Dec 28;149(24):241101.
[4] Daas TJ, Grossi J, Vuckovic S, Musslimani ZH, Kooi DP, Seidl M, Giesbertz KJ, Gori-Giorgi P. Large coupling-strength expansion of the Møller–Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading terms. The Journal of Chemical Physics. 2020 Dec 7;153(21):214112.
[5] Daas TJ, Fabiano E, Della Sala F, Gori-Giorgi P, Vuckovic S. Noncovalent Interactions from Models for the Møller–Plesset Adiabatic Connection. The journal of physical chemistry letters. 2021 May 18;12:4867-75.Presenters
-
Stefan Vuckovic
- Institute for Microelectronics and Microsystems (CNR-IMM), Via Monteroni,Campus Unisalento, 73100 Lecce, Italy
- Univ des Saarlandes
Authors
-
Stefan Vuckovic
- Institute for Microelectronics and Microsystems (CNR-IMM), Via Monteroni,Campus Unisalento, 73100 Lecce, Italy
- Univ des Saarlandes
-
Timothy J Daas
- Vrije Universiteit Amsterdam
-
Eduardo Fabiano
- Institute for Microelectronics and Microsystems (CNR-IMM), 73100 Lecce, Italy; Center for Biomolecular Nanotechnologies, Istituto Italiano di Tecnologia, 73010 Arnesano, LE, I
-
Fabio Della Sala
- Institute for Microelectronics and Microsystems (CNR-IMM), 73100 Lecce, Italy; Center for Biomolecular Nanotechnologies, Istituto Italiano di Tecnologia, 73010 Arnesano, LE, I
-
Paola Gori-Giorgi
- Department of Chemistry & Pharmaceutical Sciences and Amsterdam Institute of Molecular and Life Sciences (AIMMS), Faculty of Science, Vrije Universiteit, 1081HV Amsterdam, The
-
-
Space warp coordinate transformation for efficient ionic force calculations in quantum Monte Carlo
ORAL
–
Presenters
-
Kosuke Nakano
- Condensed Matter Theory group, SISSA
Authors
-
Kosuke Nakano
- Condensed Matter Theory group, SISSA
-
Abhishek Raghav
- School of Information Science, JAIST
-
Sandro Sorella
- International School for Advanced Studies
- Condensed Matter Theory group, SISSA
-
-
Rational Design of Single-Atom Catalysts for Enhanced Electrocatalytic Nitrogen Reduction Reaction
ORAL
–
Publication: J. Phys. Chem. C 2021, 125, 12585−12593
Presenters
-
Sakshi Agarwal
- Indian Institute of Science
Authors
-
Sakshi Agarwal
- Indian Institute of Science
-