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Durham University

Centre for Materials Physics

Seminars, Meetings and Other Events

CMP hosts regular seminars from visiting academics, spanning the wide range of active research that exists in the field of Condensed Matter Physics. Members of the section also meet fortnightly during term time for Intergroup Meetings, for presentations by colleagues which are accessible to those in different areas of Condensed Matter research.

There are no seminars for the dates selected.

Sir Gareth Roberts Lecture

CMP organises an annual public lecture series which is a tribute to the life and work of Professor Sir Gareth Roberts FRS FREng (1940–2007), Professor of Applied Physics at the University of Durham between 1976 and 1985. More on Sir Gareth can be found here. Further details of the Sir Gareth Roberts Lecture series (past and upcoming) are available here.

Other seminars

Members of the Centre for Materials Physics attend seminars in other departments and institutes including the Durham Energy Institute, the Biophysical Sciences Institute, Physics, Chemistry and Engineering. Typically one might expect half the audience in any seminar to be from the host centre or department.

Other CMP Events and Meetings

CMP seminar

Wednesday 14th February 1 pm OC218

Towards in Silico Photochemistry with Ab Initio Nonadiabatic Molecular Dynamics

Dr Basile Curchod

Assistant Professor in Theoretical Chemistry, Durham University

What happens to a molecule once it has absorbed UV or visible light? How does the molecule release or convert the extra-energy it just received? Answering these questions clearly goes beyond a pure theoretical curiosity, as photochemical and photophysical processes are central for numerous domains like energy conversion and storage, radiation damages in DNA, or atmospheric chemistry, to name a few.

Ab initio multiple spawning (AIMS) is a theoretical tool that aims at an accurate yet efficient in silico description of photochemical and photophysical processes in molecules. AIMS describes the excited-state dynamics of nuclear wavepackets using adaptive linear combinations of frozen Gaussians.[1] In this talk, I intend to survey some recent developments and applications of the AIMS technique.

An important feature of the AIMS formalism is its flexibility, which permits the addition of critical physical processes for a realistic simulation of photochemical processes. We for example recently included in AIMS spin-orbit coupling[2] and the effect of an external electric field,[3] leading to two new schemes called Generalized AIMS (GAIMS) and eXternal Field AIMS (XFAIMS). We also proposed a simple yet rational approximation to AIMS termed Stochastic-Selection AIMS (SSAIMS), which allows decreasing the computational cost of an AIMS dynamics substantially.[4]

To study the excited-state dynamics of large molecules, we also recently interfaced AIMS with the GPU-based electronic structure code TeraChem. Combining the accuracy of AIMS with the efficiency of GPU-accelerated electronic structure calculations (LR-TDDFT or SA-CASSCF) allows indeed for a significant step forward in the simulation of nonadiabatic events, as it pushes the boundaries of the well-known compromise between efficiency and accuracy imposed by the computational cost of such dynamics. Thanks to this new interface, we could investigate the nonadiabatic dynamics of different medium-size organic molecules important in biological chemistry, organic electronics, and atmospheric chemistry.[5-7]

[1] B. F. E. Curchod and T. J. Martínez, “Ab Initio Nonadiabatic Quantum Molecular Dynamics”, Chem. Rev., in press (2018).

[2] B. F. E. Curchod, C. Rauer, P. Marquetand, L. González, and T. J. Martínez, “GAIMS – Generalized Ab Initio Multiple Spawning for both Internal Conversion and Intersystem Crossing Processes”, J. Chem. Phys., 144, 101102 (2016).

[3] B. Mignolet, B. F. E. Curchod, and T. J. Martínez, “XFAIMS – eXternal Field Ab Initio Multiple Spawning for Electron-Nuclear Dynamics Triggered by Short Laser Pulses”, J. Phys. Chem, 145, 191104 (2016) .
[4] B. F. E. Curchod, W. J. Glover, and T. J. Martínez, “SSAIMS – Stochastic-Selection Ab Initio Multiple Spawning for Efficient Nonadiabatic Molecular Dynamics”, in preparation (2018).
[5] J. W. Snyder Jr., B. F. E. Curchod, and T. J. Martínez, “GPU-Accelerated State-Averaged CASSCF Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D3”, J. Phys. Chem. Lett., 7, 2444 (2016).
[6] B. Mignolet, B. F. E. Curchod, and T. J. Martínez, “Rich Athermal Ground-State Chemistry Triggered by Dynamics through a Conical Intersection”, Angew. Chem. Int. Ed., 55, 14993 (2016).
[7] B. F. E. Curchod, A. Sisto, and T. J. Martínez, “Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs”, J. Phys. Chem. A, 121, 265 (2017).

CMP seminars Epiphany Term 2018

Seminars take place on Wednesdays during term between 1pm - 2pm. Note exceptionally: the seminar on 15th of March is on Thursday and the the seminar on 21st of March (Wednesday) is out of term.

List of speakers

14th February Dr Basile Curchod (Chemistry, Durham University) Venue: OC218

28th February Dr. Aidan Brown (University of Edinburgh) Venue: PH30

07th March Dr Iris Theophilou (MPI Hamburg, Germany) Venue: PH30

15th March (Thurs) Prof. Hari Srikanth (University of South Florida) Venue: PH30

21st March Dr Ioanna Theodorakopoulos (NHRF, Athens Greece) Venue: TBA