Research Output per year
Organisation profile
Organisation profile
We develop theory and computational methods for atomic scale modelling and simulation of hard and soft condensed matter systems of experimental and practical interest. We possess a wide range of mutually complementary theoretical and computational expertise: large-scale classical molecular dynamics; statistical mechanics; empirical and first principles electronic structure methods; quantum Monte-Carlo; classical and quantum nuclear dynamics; many body theory; measurement and decoherence; quantum transport. Moreover, we maintain core competences in high performance and parallel computing.
Fingerprint Dive into the research topics where Atomistic Simulation Centre (ASC) is active. These topic labels come from the works of this organisation's members. Together they form a unique fingerprint.
Ionic Liquids
Chemical Compounds
Electrons
Chemical Compounds
simulation
Physics & Astronomy
Ions
Chemical Compounds
Ionic liquids
Engineering & Materials Science
Molecular dynamics
Chemical Compounds
electrons
Physics & Astronomy
Atoms
Chemical Compounds
Network
Recent external collaboration on country level. Dive into details by clicking on the dots.
Profiles
Daniel Dundas
- School of Mathematics and Physics - Senior Lecturer
- Atomistic Simulation Centre (ASC) - Academic Non-Clinical
- Centre for Advanced and Interdisciplinary Radiation Research
Person: Academic
Myrta Grüning
- School of Mathematics and Physics - Senior Lecturer
- Centre for Advanced and Interdisciplinary Radiation Research
- Atomistic Simulation Centre (ASC) - Academic Non-Clinical
Person: Academic
Jorge Kohanoff
- School of Mathematics and Physics - Professor
- Atomistic Simulation Centre (ASC) - Academic Non-Clinical
- Research Centre in Sustainable Energy
Person: Academic
Research Output 1997 2019
Multiple-probe electronic open boundaries with bad contacts
Todorov, T. N. & Horsfield, A. P., 15 Jan 2019, In : Physical Review B. 99, 4, 6 p., 045415.Research output: Contribution to journal › Article
Open Access
File
Hamiltonians
Phonon scattering
Electron scattering
probes
Thermometers
Promoting transparency and reproducibility in enhanced molecular simulations
The PLUMED consortium, 01 Aug 2019, In : Nature Methods. 16, 8, p. 670-673 4 p.Research output: Contribution to journal › Comment/debate
Molecular Dynamics Simulation
Transparency
Libraries
Sampling
Free energy
Spatially resolved steady-state negative capacitance
Yadav, A. K., Nguyen, K. X., Hong, Z., García-Fernández, P., Aguado-Puente, P., Nelson, C. T., Das, S., Prasad, B., Kwon, D., Cheema, S., Khan, A. I., Hu, C., Íñiguez, J., Junquera, J., Chen, L. Q., Muller, D. A., Ramesh, R. & Salahuddin, S., 24 Jan 2019, In : Nature. 565, 7740, p. 468-471 4 p.Research output: Contribution to journal › Letter
Open Access
File
Equipment Design
Thermodynamics
Electron Microscopy
strontium titanium oxide
Prizes
Cesar Milstein Fellowship
Jorge Kohanoff (Recipient), 01 Oct 2010
Prize: Fellowship awarded competitively
Activities 2009 2019
Nanopolaritons of single graphene quantum dots
Fumin Huang (Speaker), Joel Katzen (Contributor), Christos Tserkezis (Contributor), Qiran Cai (Contributor), Lu Hua Li (Contributor), Jun Min Kim (Contributor), Gaehang Lee (Contributor), Gi-Ra Yi (Contributor), William Hendren (Contributor), Elton Santos (Contributor), Robert Bowman (Contributor)24 Sep 2019
Activity: Talk or presentation types › Oral presentation
Joint ICTP-IAEA School and Workshop on Fundamental Methods for Atomic, Molecular and Materials Properties in Plasma Environments
Jorge Kohanoff (Invited speaker)16 Apr 2018 → 20 Apr 2018
Activity: Participating in or organising an event types › Participation in workshop, seminar, course
Third international Workshop on Dissociative Electron Attachment
Jorge Kohanoff (Speaker)10 Apr 2018 → 13 Apr 2018
Activity: Participating in or organising an event types › Participation in workshop, seminar, course
Press / Media
Enigma Code-breaking Workshop at QUB, 2015
18/11/2015
1 media contribution
Press/Media: Public Engagement Activities
Impact
Impact of the HELIUM Code on UK Government Procurement and Provision of National High-Performance Computing Facility HECToR
Jonathan Parker (Participant), Karen Cairns (Participant), Daniel Dundas (Participant), Kenneth Taylor (Participant)
Impact: Public Service Impact