Department of Chemistry

Selected research products

Maschio, Lorenzo (2018)
Direct inversion of the iterative subspace (DIIS) convergence accelerator for crystalline solids employing Gaussian basis sets.
https://iris.unito.it/handle/2318/1664149

Usvyat, Denis, Maschio, Lorenzo, Schütz, Martin (2018)
Periodic and fragment models based on the local correlation approach.
https://iris.unito.it/handle/2318/1659626

Karttunen, Antti J , Usvyat, Denis, Schütz, Martin, Maschio, Lorenzo (2017)
Dispersion interactions in silicon allotropes.
https://iris.unito.it/handle/2318/1639255

Schütz, Martin, Maschio, Lorenzo, Karttunen, Antti J , Usvyat, Denis (2017)
Exfoliation Energy of Black Phosphorus Revisited: A Coupled Cluster Benchmark.
https://iris.unito.it/handle/2318/1639260

Cutini, Michele, Civalleri, Bartolomeo, Corno, Marta, Orlando, Roberto, Brandenburg, Jan Gerit, Maschio, Lorenzo, Ugliengo, Piero (2016)
Assessment of different quantum mechanical methods for the prediction of structure and cohesive energy of molecular crystals.
https://iris.unito.it/handle/2318/1591984

Masur, Oliver, Schütz, Martin, Maschio, Lorenzo, Usvyat, Denis (2016)
Fragment-Based Direct-Local-Ring-Coupled-Cluster Doubles Treatment Embedded in the Periodic Hartree-Fock Solution.
https://iris.unito.it/handle/2318/1622795

Salustro, Simone, Maschio, Lorenzo, Kirtman, Bernard, Rérat, Michel, Dovesi, Roberto (2016)
Third-Order Electric Field Response of Infinite Linear Chains Composed of Phenalenyl Radicals.
https://iris.unito.it/handle/2318/1564268

Maschio, Lorenzo, Rérat, Michel, Kirtman, Bernard, Dovesi, Roberto (2015)
Calculation of the dynamic first electronic hyperpolarizability of periodic systems. Theory, validation, and application to multi-layer MoS2.
https://iris.unito.it/handle/2318/1558371

Usvyat, Denis, Maschio, Lorenzo, Schütz, Martin (2015)
Periodic local MP2 method employing orbital specific virtuals.
https://iris.unito.it/handle/2318/1558368

Lorenzo Maschio, Bernard Kirtman, Michel Rerat, Roberto Orlando, Roberto Dovesi (2013)
Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory.
https://iris.unito.it/handle/2318/139236

Marco Lorenz, Lorenzo Maschio, Martin Schütz, Denis Usvyat (2012)
Local ab initio methods for calculating optical bandgaps in periodic systems. II. Periodic density ?tted local con?guration interaction singles method for solids.
https://iris.unito.it/handle/2318/126972

Lorenzo Maschio, Bernard Kirtman, Roberto Orlando, Michel Rèrat (2012)
Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method.
https://iris.unito.it/handle/2318/130195

Cesare Pisani, Martin Schuetz, Silvia Casassa, Denis Usvyat, Lorenzo Maschio, Marco Lorenz, Alessandro Erba (2012)
Cryscor: a program for the post-Hartree-Fock treatment of periodic systems.
https://iris.unito.it/handle/2318/94799

Lorenzo Maschio (2011)
Local MP2 with Density Fitting for Periodic Systems: A Parallel Implementation.
https://iris.unito.it/handle/2318/93220

Maschio Lorenzo, Usvyat Denis (2008)
Fitting of local densities in periodic systems.
https://iris.unito.it/handle/2318/73052

Courses

• CHEMODINAMICA AMBIENTALE (MFN0258)
  Corso di laurea magistrale in Chimica dell'Ambiente
• CHIMICA FISICA II - Corso A (cognomi A-K) (MFN1167)
  Corso di laurea in Chimica e Tecnologie Chimiche
• Physical Chemistry (MFN1343)
  Master degree in Materials Science
• Quantum Effects in Materials: From Theory to Modelling (CHI0153)
  Master degree in Materials Science
• Uso del calcolatore nella scienza dei materiali (MFN0675)
  Corso di laurea in Scienza dei Materiali
  Corso di laurea in Scienza e Tecnologia dei Materiali

Research topics

I am a main author of the Cryscor code (www.cryscor.unito.it) and of the most recent version of the Crystal code (www.crystal.unito.it).

My research activity always focused on the development of novel methods and algorithms for the quantum-mechanical simulation of crystalline materials, as well as the implementation of such methods in general purpose codes and its application to problems at the cutting edge of current research.

My current main research interests focus on:

• Electron correlation methods for periodic systems
• Response of solids to electric and magnetic fields
• Simulation of transport properties in solids
• Development and implementation of dual basis set techniques
• Li-ion batteries (4th generation-all solid state)
• Thermoelectric materials
• Permanent magnets
• Phosphorus-based materials

Research groups

• TEO - Chimica teorica

Research projects

• VISUENERGY - Virtual Materials Chemistry Laboratories for Sustainable Energy Solutions
• MODALIS2
• QUANT-TWOBIO
• SHOCKME

Activities in agenda

See my calendar

Academic bodies

• Commissione Ricerca
• Consiglio di Dipartimento

• Commissione Orientamento

Office hours