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MQM 2022 Detailed Program
Home
MQM 2022 Detailed Program
MQM 2022 Detailed Program
All times EDT.
Day 1
Sunday
26 June 2022
Day 2
Monday
27 June 2022
Day 3
Tuesday
28 June 2022
Day 4
Wednesday
29 June 2022
Day 5
Thursday
30 June 2022
Day 6
Friday
1 July 2022
Time
Event
Venue
3:00 PM - 5:00 PM
Registration
The Inn at Virginia Tech
4:30 PM - 6:00 PM
Welcome Reception
The Inn at Virginia Tech
6:00 PM - 7:15 PM
Dinner
Blacksburg Area
7:15 PM - 9:00 PM
Conference Opening
Goodwin Hall
Time
Speaker
Session Chair: Edward Valeev
7:30 PM - 8:00 PM
Sharon Hammes-Schiffer
Non-Born-Oppenheimer Quantum Dynamics via the Nuclear-Electronic Orbital Approach
8:00 PM - 8:30 PM
Teresa Head-Gordon
Biocatalysts and Synthetic Catalysts: A Needed Partnership between Quantum and Statistical Mechanics
8:30 PM - 9:00 PM
So Hirata
Finite-temperature many-body perturbation theory for electrons
Time
Event
Venue
9:00 AM - 12:30 PM
Lectures
Goodwin Hall
Time
Speaker
Session Chair: Carol Parish
9:00 AM - 9:30 AM
Rodney J. Bartlett
How good is pair coupled-cluster doubles (pCCD)?
9:30 AM - 10:00 AM
Thomas Bondo Pedersen
From Electronic Dynamics to Fully Coupled Electronic-Nuclear Dynamics
10:00 AM - 10:30 AM
Peter Pulay
Finding symmetry-broken SCF solutions: Accurate modeling of SCF electronic energy surfaces
10:30 AM - 11:00 AM
Break
11:00 AM - 11:30 AM
Peter Gill
Martin Head-Gordon: A Model and Friend
11:30 AM - 12:00 PM
Eva Zurek
Theoretical Design of Light-Element Superconductors
12:00 PM - 12:30 PM
Artur F. Izmaylov
Mean-field solvable Hamiltonians: Improving quantum computing methods for quantum chemistry
12:30 PM - 2:00 PM
Lunch
Blacksburg Area
2:00 PM - 5:00 PM
Lectures
Goodwin Hall
Time
Speaker
Session Chair: Eugene DePrince
2:00 PM - 2:30 PM
David R. Yarkony
Diabatics
2:30 PM - 3:00 PM
Andreas Dreuw
Algebraic diagrammatic construction schemes for the calculation of molecular excited, electron-detached and -attached states in complex environments
3:00 PM - 3:30 PM
Matthias Ernzerhof
Exchange-correlation functionals drawing on first principles, the correlation factor approach, and machine learning
3:30 PM - 4:00 PM
Break
4:00 PM - 4:30 PM
Elfi Kraka
Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory
4:30 PM - 4:45 PM
Amir Karton
Tightening the screws: The importance of diffuse and tight d functions in post-CCSD(T) calculations
4:45 PM - 5:00 PM
Carol Parish
Minding the Gap - Highly Correlated Multireference Studies of Aromatic Polyradicals
5:00 PM - 7:00 PM
Dinner
Blacksburg Area
7:00 PM - 9:00 PM
Poster Session
Inn at Virginia Tech
Time
Event
Venue
9:00 AM - 12:00 PM
Lectures
Goodwin Hall
Time
Speaker
Session Chair: Aurora Clark
9:00 AM - 9:30 AM
Frank Neese
The SHARK Integral Generation and Digestion System
9:30 AM - 10:00 AM
Kenneth Ruud
X-ray spectroscopy from 2- and 4-component relativistic damped linear response theory
10:00 AM - 10:30 AM
Break
10:30 AM - 11:00 AM
Krishnan Raghavachari
Martin Head-Gordon and Gustavo Scuseria: The Scientists and their Science
11:00 AM - 11:30 AM
Jochen Autschbach
Open-Shell Systems & Relativistic Effects
11:30 AM - 12:00 PM
Nick Mayhall
Fast state preparation for variational quantum algorithms to outrace decoherence on near term quantum computers
12:00 PM - 2:00 PM
Lunch
Blacksburg Area
2:00 PM - 5:30 PM
Lectures
Goodwin Hall
Time
Speaker
Session Chair: Ryan Fortenberry
2:00 PM - 2:30 PM
Juergen Gauss
Recent advances in the use of Cholesky decomposition within electron-correlated calculations of energy and properties
2:30 PM - 3:00 PM
Angela K Wilson
Transition Metals to Heavy Elements: Morse Molecules and Beyond
3:00 PM - 3:30 PM
Gregory Beran
Addressing density functional delocalization error in organic crystals
3:30 PM - 4:00 PM
Break
4:00 PM - 4:30 PM
Christian Ochsenfeld
Quantum-chemical methods for calculating molecular response properties: low-, linear-, and sublinear-scaling methods
4:30 PM - 4:45 PM
Fang Liu
Machine learning aided quantum chemical discovery in the solution phase
4:45 PM - 5:00 PM
Samer Gozem
Electronic Transition Strengths: Connecting Theory and Experiments
5:00 PM - 5:30 PM
Andreas Savin
Generalized Kato conditions to correct models with long-range interaction
5:30 PM - 7:00 PM
Dinner
Blacksburg Area
7:00 PM - 9:00 PM
Poster Session
Inn at Virginia Tech
Time
Event
Venue
9:00 AM - 12:00 PM
Lectures
Goodwin Hall
Time
Speaker
Session Chair: Rollin King
9:00 AM - 9:30 AM
Joachim Sauer
Ab initio calculations beyond DFT for molecule - surface interactions
9:30 AM - 10:00 AM
Heather Kulik
Putting density functional theory to the test with machine learning
10:00 AM - 10:30 AM
Peter James Knowles
Coupling electrons, vibrations and photons in molecular quantum chemistry
10:30 AM - 11:00 AM
Break
11:00 AM - 11:30 AM
Eugene DePrince
Ab initio cavity quantum electrodynamics
11:30 AM - 12:00 PM
Piotr Piecuch
Recent Advances in Externally Corrected Coupled-Cluster Methods
12:00 PM - 12:30 PM
Conference Photo
Goodwin Hall
12:30 PM - 2:00 PM
Lunch
Blacksburg Area
2:00 PM - 5:30 PM
Lectures
Goodwin Hall
Time
Speaker
Session Chair: Susi Lehtola
2:00 PM - 2:30 PM
Alexander Sokolov
Simulating Strongly Correlated Core-Excited States With Multireference Algebraic Diagrammatic Construction Theory
2:30 PM - 3:00 PM
Kieron Burke
Improving DFT results by improving densities
3:00 PM - 3:30 PM
Stella Stopkowicz
Prediction and assignment of spectra from strongly magnetized White Dwarf stars using high-accuracy quantum chemistry
3:30 PM - 4:00 PM
Break
4:00 PM - 4:30 PM
John Herbert
Extended Symmetry-Adapted Perturbation Theory
4:30 PM - 4:45 PM
Valerie Welborn
Predicting the protonation state of protein residues with polarizable molecular dynamics
4:45 PM - 5:00 PM
Joseph Vincent Ortiz
Electron-Propagator Self-Energies Versus Improved GW100 Vertical Ionization Energies
5:00 PM - 5:30 PM
David Casanova
Exploring short-range DFT energy corrections to multiconfigurational wave functions
5:30 PM - 7:00 PM
Dinner
Blacksburg Area
7:00 PM - 9:00 PM
Poster Session
Inn at Virginia Tech
Time
Event
Venue
9:00 AM - 12:30 PM
Lectures
Goodwin Hall
Time
Speaker
Session Chair: Sharani Roy
9:00 AM - 9:30 AM
Roland Lindh
Regularized CASPT2: an intruder-state-free approach
9:30 AM - 10:00 AM
Roi Baer
Stochastic Vector Techniques for Strongly Coupled Coulomb Systems
10:00 AM - 10:30 AM
Shaama Mallikarjun Sharada
Catalyst discovery for metal-free, photoredox CO2 reduction
10:30 AM - 11:00 AM
Break
11:00 AM - 11:30 AM
Henry F. Schaefer
Professor Gustavo E. Scuseria: An Outstanding Career in Science
11:30 AM - 12:00 PM
Viktor N. Staroverov
Invertible mappings between operators and their finite-dimensional matrix representations
12:00 PM - 12:30 PM
Hiromi Nakai
Picture-Change Corrected Relativistic Density Functional Theory
12:30 PM - 2:00 PM
Lunch
Blacksburg Area
2:00 PM - 5:15 PM
Lectures
Goodwin Hall
Time
Speaker
Session Chair: Vince Ortiz
2:00 PM - 2:30 PM
C. David Sherrill
Martin Head-Gordon, His Group, and Their Science in the Late 1990's
2:30 PM - 3:00 PM
Spiridoula Matsika
Quantum chemistry applied to electron driven processes
3:00 PM - 3:30 PM
Paul Zimmerman
Progressing to Full Configuration Interaction
3:30 PM - 4:00 PM
Break
4:00 PM - 4:30 PM
Gustavo E Scuseria
Models for Strong Correlation
4:30 PM - 5:00 PM
Martin Head-Gordon
Density functional theory for simulating core spectroscopy: Problems, solutions and applications.
5:00 PM - 5:15 PM
Hiromi Nakai
Announcement of MQM 2025
5:45 PM
Buses Depart for Banquet
Inn at Virginia Tech
7:00 PM - 10:00 PM
Conference Banquet
The Taubman Museum of Art, Roanoke
Time
Event
Venue
9:00 AM - 5:00 PM
No Scheduled Events
N/A