Leonardo Bernasconi

Principal Scientist


DPhil in Theoretical Chemistry, University of Oxford (2001)

MSc in Chemistry summa cum laude, University of Milan (1998)

Previous appointments

University of Cambridge, Postdoc in Theoretical Chemistry (2002)

Vrije Universiteit Amsterdam, Postdoc in Theoretical Chemistry (2005)

STFC Rutherford Appleton Laboratory, Computational Scientist (2008)

Pohang University of Science and Technology (Republic of Korea), Senior Scientist (2010)

STFC Rutherford Appleton Laboratory, Senior Scientist (2010)

Awards and memberships

Florey EPA Scholarship, The Queen's College Oxford (1998-2001)

Member of the American Chemical Society

Old Member, The Queen's College Oxford

Research Interests

1) Electronic excitations in solids and extended systems

I have been working for over 10 years on the development and application of ab initio methods for the treatment of many-body excitations in solids, polymers, liquids and amorphous systems. My interests are mainly in the development of new methods and algorithms for large systems. Examples include a generalisation of the quantum phase theory of macroscopic polarisation to excited states within the TD-DFT formalism [JCP2003] and a method for the treatment of electronic excitations (including bound excitons) in solids [PRB2011]. My current work in this field is mostly devoted to the inclusion of electron-phonon coupling in the treatment of electronic excitations in solids and in the study of new materials for energy production and storage. [JPCC2014]

2) Ab initio molecular dynamics

My interests are in the first-principles simulation of chemical reactions in solution involved in homogeneous catalytic processes, e.g. for fuel production. Examples include the methane-to-methanol conversion mediated by high-valent transition metal ions [JACS2013], [EJIC], new bio-mimetic catalysts optimised for the activation or unreactive hydrocarbons [IC2009] and the study of new metallo-organic complexes for selective catalysis in water solution, in collaboration with the ISIS neutron facility (Dr Silvia Imberti) and the University of Almeria (Prof Antonio Romerosa). I am also interested in fundamental issues concerning the electronic structure of molecular liquids [JCP2010], [PCCP2013] and in the application of ab initio thermodynamics to the prediction of chemical properties, like acidity constants of solvated ions. [JPCB2006]

3) New methods for explicitly correlated calculations

I am developing an approach aimed at systematically improving the description of electronic correlation (dynamical and non-dynamical) in complex systems using a multi-resolution classification of Slater determinants. This methods attempts to reduce the exponential complexity of MR-CI type calculations by identifying recurrent structures within strings of related Slater determinants that can be used to estimate the relative importance of a determinant and therefore to drastically speed up the convergence of a CI expansion. Work is in progress to implement this method using a special basis set that accounts for both real space and reciprocal space localisation of the correlated wave function in many-electron systems.

4) Scientific software development

I lead the development of the CRYSTAL code in the UK, [PRSA2011] and I am involved in several CRYSTAL development and application projects with the HPC Materials Chemistry Consortium, Imperial College London and the University of Turin (Italy). In the past I have been a developer of various electronic structure codes, including CASTEP and CPMD. I frequently use in my research several other ab initio programs including CP2K/Quickstep, ADF, NWChem. I have extensive experience with fortran (77, 90-95, 2003), c++ and Python.

See full list of publications on google scholar.

Recent papers

Manuel Serrano-Ruiz, Silvia Imberti, Leonardo Bernasconi, Nazira Jadagayeva, Franco Scalambra and Antonio Romerosa, Interaction of water molecules with di-ruthenium catalysts in solution

S. Tomic, L. Bernasconi, B. Searle and N. M. Harrison, Optical properties of Cu/In di-sulphide materials for photo-voltaic applications from TD-DFT

L. Bernasconi and E. J. Baerends, Electrostatic and quantum mechanical effects in the prediction of reaction barriers in solution

L. Ge, L. Bernasconi and P. Hunt, Coupling of solvent fluctuations and electronic properties of chloride ions in water solution


Dr Leonardo Bernasconi

STFC Rutherford Appleton Laboratory

Harwell Oxford

Didcot OX11 0QX

Other details

Phone: 01235 567114

Email: leonardo.bernasconi[at]stfc.ac.uk

Skype: leonardo.bernasconi

LinkedIn: [LI]

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