# Prof. A. Sergi

**Some physicists are the businessmen of their science.**

**Others are simply very fond of their research: they are like poets**

Anonymous

### Since 01 October 2015 Prof. Sergi's work address is:

Dipartimento di Fisica e Scienze della Terra

Unirsita' degli studi di Messina

Contrada Papardo 98166 Messina, Italy

e-mail: asergi_at_gmail.com

**19th** Top UKZN Publisher in 2013

**Rated C1 (Established Researcher) by** NRF from 2015 to 2020

**Associated Member of the National Institute of Theoretical Physics ** NITHEP

**Organizer of the Mini Workshop** Quantum Dynamics and Non-Hermitian Hamiltonians

December 3-8, 2014

Location : Physics cluster, School of Chemistry and Physics, UKZN, Pietermartizburg, South Africa

**Corresponding Member of the Accademia Peloritana dei Pericolanti**,

a scientific society officially formed at Messina (Italy) in 1729 with the authorization of the then Viceroy of Sicily.

**The Accademia publishes an electronic, peer-reviewed, open-access journal** Atti

== **Selected Publications** == ISI Publication List

- A. Sergi,
**Time correlation functions for non-Hermitian quantum systems**,*Physical Review A***91**062108 (9pp) (2015).

- A. Sergi, Communication:
**Quantum dynamics in classical spin baths**,*Journal of Chemical Physics***139**031101 (4pp) (2013).

- A. Sergi,
**Non-Hamiltonian Commutators in Quantum Mechanics**,*Physical Review E***72**066125 (9pp) (2005)

- A. Sergi and R. Kapral,
**Quantum-Classical Dynamics of Nonadiabatic Chemical Reactions**,*Journal of Chemical Physics***118**8566-8575 (2003).

- A. Sergi, M. Gruning, M. Ferrario and F. Buda,
**A Density Functional Study of the PYP Chromophore**,*Journal of Physical Chemistry B***105**4386-4391 (2001)

## **Research Interests**

- Quantum dynamics in classical spin baths.

- Non-Hermitian Quantum Dynamics.

- Quantum dynamics of spin systems coupled to bosonic fields.

- Algorithms for the simulation of open quantum systems.

- Dirac's formalism for constrained systems both in classical and in quantum mechanics.

- Non-adiabatic dynamics in quantum-classical systems.

- Non-Hamiltonian statistical mechanics in classical and quantum systems.

## **Science runs in the family**

The anthropologist Giuseppe Sergi

Museum of Anthropology Giuseppe Sergi

## **Ancient Roots**

Sergestusque, domus tenet a quo Sergia nomen - Virgil, Aeneid

## Alessandro Sergi's Group (2013)

## Group 2012

From left to right: Dr. Kostyantin Zloschastiev (Postdoctoral Reseacher), Geoffrey Beck (Masters Student), Dr. A. Sergi,

Nkosinathi Dlamini (Masters Student), Sashwin Sewran (Masters Student), and Emmanuel Obaga (PhD Student).

Daniel Uken (PhD Student) and Jared Peacock (Masters Student) are not in the picture.

## Group 2011

From left to right: (first line) Emmanuel Obaga (Masters Student), Mireille Megnidio-Tchoukouegno (Masters Student),

Nkosinathi Dlamini (Masters Student), Sashwin Sewran (Honours Student)

(second line) Geoffrey Beck (Masters Student), Daniel Uken (PhD Student), A. Sergi,

(back line) Jared Peacock (Masters Student).

## The first Masters Student in the Group, February 2011

Daniel Uken with thesis (and supervisor).

## Honours and Masters Students December 2010

From left to right: Daniel Uken (Masters Student), Nkosinathi Dlamini (Honours Student),

and Emmanuel Obaga (Masters Student); A. Sergi (standing).

Mireille Magnidio (Masters Student) is not in the picture.

## Honours and Masters Students December 2009

From left to right: (Standing) A. Sergi, Kathu Madzivhandila, Daniel Uken, (sit) Sampie Mathebe, and Mireille Magnidio.

**Kathu Madzivhandila**

E-mail khathumadzix@yahoo.com

**Computational Project**

Numerical Integration of the Population Dynamics of the Spin-Boson Model

**Sampie Matheb**

E-mail disampras1@yahoo.com

**Computational Project**

Numerical Study of Coherence in the Spin-Boson Model

## Honours Students 2009

From left to right: Daniel Uken, A. Sergi, and Emmanuel Obaga.

**Emmanuel Obaga**

E-mail 205512220@ukzn.ac.za

**Computational Project**

Measure preserving algorithms for non-Hamiltonian phase space flows

**Theoretical Project**

Phase Space formulation of Hamiltonian and non-Hamiltonian Statistical Mechanics.

**Jared Peacock**

E-mail JaredPea@gmail.com

**Computational Project**

Algorithms for the quantum dynamics

of a spin strongly coupled to a field mode

**Theoretical Project**

Cavity and Circuit Quantum ElectroDynamics

**Daniel Uken**

E-mail danuken@gmail.com

**Computational Project**

Coherent dynamics of the spin-boson model in various bosonic environments

**Theoretical Project**

Formulation of Quantum Mechanics in the Partial Wigner Approach

## **Group Publications**

- K. G. Zloshchastiev and A. Sergi,

Comparison and unification of non-Hermitian and Lindblad approaches with applications to open quantum optical systems, *Journal of Modern Optics* **61** 1298-1308 (2014).

- A. Sergi and K. G. Zloshchastiev,

Non-Hermitian quantum dynamics of a two-level system and models of dissipative environments, *International Journal of Modern Physics B* **27** 1350163 (20pp) (2013).

- D. A. Uken, A. Sergi, and F. Petruccione,

On Filtering Schemes in the Quantum-Classical Liouville Approach to Non-adiabatic Dynamics, *Physical Review E* **88** 033301 (7pp) (2013).

- N. Dlamini and A. Sergi, Quantum dynamics in classical thermal baths,

*Computer Physics Communications* **184** 2474-2477 (2013).

- G. M. Beck and A. Sergi, Quantum Dynamics of a Nano-Rod under Compression,

*Physics Letters A* **377** 1047-1051 (2013).

- D. A. Uken and A. Sergi,

Momentum Shift in Nonadiabatic Dynamics*,* *Modern Physics Letters B* **25** 1271-1280 (2011).

- D. A. Uken, A. Sergi, and F. Petruccione,

Stochastic Simulation of Nonadiabatic Dynamics at Long Time, *Physics Scripta* **T143** 014024 (6pp) (2011).

## **Courses taught at UKZN**

[-] **PHYS721** (Nonequilibrium statistical mechanics).

January-May 2010.

February-June 2009.

February-June 2008.

[-] **PHYS731** (Physics Projects 1).

January-May 2010.

February-June 2009.

[-] **PHYS732** (Physics Project 2: Introduction to research methods in theoretical and computational physics). July-November 2010.

July-November 2009.

[-] **PHYS752** (Advanced Mathematical Methods in theoretical and statistical mechanics).

July-November 2010.

July-November 2009.

[-] **CPHY321** (Statistical physics and molecular dynamics simulation).

January-May 2010.

February-June 2009.

February-June 2008.

[-] **PHYS351** (Theoretical Mechanics, Lagrangian and Hamiltonian formulation of the dynamics of particles and fields).

January-May 2010.

February-June 2009.

February-June 2008.

[-] **PHYS352** (Time-dependent quantum mechanics, relativity, relativistic quantum mechanics, and introduction to particle physics).

July-November 2010.

July-November 2009.

August-November 2008.

August-November 2007.

[-] **PHYS131** (Thermal Physics for Biology, Engineering, and Chemistry).

January-May 2010.

[-] **PHYS152** (Time-dependent currents and circuits, magnetism) Twelve lectures and four tutorials of fortyfive minutes each.

September-November 2007.

## **Teaching Experience in Canada**

[-] Tutor of graduate and undergraduate students in Professor Kapral's group: coordinate research, help with computer programming and teach advanced theory (2002 - 2004).

## **Teaching Experience in Italy**

[-] Teaching Abilitation with the Italian School of Secondary Teaching Specialization (2007).

[-] Lecturer of the course *Molecular Dynamics* held at the Spring College in Computational Physics, International Center of Theoretical Physics, Trieste, Italy (19 May - 27 June 1997).

[-] Co-supervisor of a graduate student's thesis *PVM Parallelization of a Brownian Dynamics Code on a RISC-IBM Cluster* presented at the School of Informatics, University of Messina, Italy (1992-1993).

## **Education**

[-] Ph.D. in Physics. Department of Physics, University of Messina, Italy. Thesis: First Principles and Classical Molecular Dynamics of Phosphorus Selenium Systems, Supervisor Prof. M. Ferrario (11 July 1997).

[-] Degree (*Laurea*) in Physics, University of Messina, Italy. Thesis: Computer Simulations of the Disorder Transition in a Plastic Crystal. Full marks (*Magna cum laude*). Supervisor Prof. M. Ferrario (20 July 1992).

## **Academic Honours**

[-] Rated B3 (Internationally Acclaimed Researcher) by The National Research Foundation (NRF) of South Africa, for the period from 2009 to 2014.

[-] Referee for the following peer-reviewed journals:

[-] Physical Review Letters (since October 2008).

[-] Physical Chemistry Chemical Physics (since September 2008).

[-] Physica D (since March 2008).

[-] The European Physics Journal B (since October 2006).

[-] The Journal of Chemical Physics (since May 2006).

[-] Journal of Physics A (since November 2005).

[-] Physical Review E (since January 2004).

[-] Corresponding member of the *Accademia Peloritana dei Pericolanti*, a scientific society officially formed in 1729 at Messina - Italy (since February 2008).

[-] Appointed permanently as Senior Lecturer by the School of Physics at the University of Kwazulu-Natal, Pietermaritzburg, Republic of South Africa (August 2007).

[-] Associate member of the *Accademia Peloritana dei Pericolanti*, Messina - Italy (2007).

[-] Awarded the title of *Cultore della Materia* (Expert in Condensed Matter Physics) by the University of Messina (5 August 2005).

[-] Winner of a four-years Research Fellowship at the Physics Department of the University of Messina (January 2005).

[-] Renewal of the INFM (National Institute for the Physics of Matter) Research Fellowship for the Advanced Research Project *Molecular Dynamics of Macromolecules*. Research Unit of Rome *La Sapienza*, Italy (November 2000).

[-] Winner of the INFM Research Fellowship for the Advanced Research Project *Molecular Dynamics of Macromolecules*. Research Unit of Rome *La Sapienza*, Italy (November 1998).

[-] Awarded the INFM Research Fellowship *Molecular Dynamics of Systems in the Condensed Phase*. Research Unit of Modena, Italy (April 1998).

[-] Winner of the INFM grant *Molecular Dynamics of Systems in the Condensed Phase*. Research Unit of Modena, Italy (April 1997).

## **Work Experience**

[-] Senior Lecturer. School of Physics, University of Kwazulu-Natal, Pietermaritzburg, South Africa (August 2007 - present).

[-] Research Assistant. Department of Physics, University of Messina, Italy (March 2005 - July 2007).

[-] Postdoctoral Fellow. Department of Chemistry, Pennsylvania State University. University Park, Pennsylvania (September 2004 - February 2005).

[-] Postdoctoral Fellow. Chemical Physics Theory Group, Department of Chemistry, University of Toronto. Toronto, Canada (March 2001 - August 2004).

[-] Postdoctoral Fellow at INFM (National Institute for the Physics of Matter). Department of Physics, University of Rome *La Sapienza*, Italy (November 1998 - February 2001).

[-] Postdoctoral Fellow at INFM (National Institute for the Physics of Matter). Department of Physics, University of Modena, Italy (April 1997 - October 1998).

## **List of Publications**

[44] A. Sergi, Computer Simulation of Quantum Dynamics in a Classical Spin Environment, *Theoretical Chemistry Accounts* **134** 1495 (16pp) (2014).

[43] S. Prestipino, F. Saija, A. Sergi, and P. V. Giaquinta, Minimum-density anomaly and spatial ordering of softly repulsive particles in a narrow channel, *Soft Matter* **9** 9876-9886 (2013).

[42] G. M. Beck and A. Sergi, Quantum dynamics in the partial Wigner picture, *Journal of Physics A: Mathematical and Theoretical* **46** 395305 (20pp) (2013).

[41.] A. Sergi and K. Zloshchastiev, Non-Hermitian quantum dynamics of a two-level system and models of dissipative environments, *International Journal of Modern Physics B* **27** 1350163 (20pp) (2013).

[40.] D. A. Uken, A. Sergi, and F. Petruccione, On Filtering Schemes in the Quantum-Classical Liouville Approach to Non-adiabatic Dynamics, *Physical Review E* **88** 033301 (7pp) (2013).

[39.] N. Dlamini and A. Sergi, Quantum dynamics in classical thermal baths, *Computer Physics Communications* **184** 2474-2477 (2013).

[38.] A. Sergi, Communication: Quantum dynamics in classical spin baths, *Journal of Chemical Physics* **139** (4pp) 031101 (2013).

[37.] D. Costa, A. Sergi, and M. Ferrario, Transient behavior of a model fluid under applied shear, *Journal of Chemical Physics* **138** 184501 (8pp) (2013).

[36.] G. M. Beck and A. Sergi, Quantum Dynamics of a Nano-Rod under Compression, *Physics Letters A* **377** 1047-1051 (2013).

[35.] A. Sergi, Matrix Algebras in Non-Hermitian Quantum Mechanics, *Communications in Theoretical Physics* **56** 96-98 (2011).

[34.] D. A. Uken and A. Sergi, Momentum Shift in Nonadiabatic Dynamics, *Modern Physics Letters B* **25** 1271-1280 (2011).

[33.] D. A. Uken, A. Sergi, and F. Petruccione, Stochastic Simulation of Nonadiabatic Dynamics at Long Time, *Physics Scripta* **T143** 014024 (6pp) (2011).

[32.] A. Sergi and G. S. Ezra, Bulgac-Kusnezov-Nose'-Hoover thermostats, *Physical Review E* **81** 036705 (14pp) (2010).

[31.] A. Sergi and F. Petruccione, Sampling Quantum Dynamics at Long Time, *Physical Review E* **81** 032101 (4pp) (2010).

[30.] A. Sergi, I. Sinayskiy, and F. Petruccione, Numerical and Analytical Approach to the Quantum Dynamics of Two Coupled Spins in Bosonic Baths, *Physical Review A* **80** 012108 (7pp) (2009).

[29.] A. Sergi and F. Petruccione, Nose'-Hoover dynamics in quantum phase space, *Journal of Physics A: Mathematical and Theoretical* **41** 355304 (14pp) (2008).

[28.] A. Sergi and P. V. Giaquinta, On computational strategies in molecular dynamics simulation. To appear in *Physics Essays* (2007).

[27.] A. Sergi, Deterministic constant-temperature dynamics for dissipative quantum systems, *Journal of Physics A: Mathematical and Theoretical* **40** F347-F354 (2007).

[26.] A. Sergi, Quantum-classical dynamics of wave fields, *Journal of Chemical Physics* **126** 074109 (10pp) (2007).

[25.] A. Sergi and P. V. Giaquinta, On the geometry and entropy of non-Hamiltonian phase space, Journal of Statistical Mechanics: Theory and Experiment **02** P02013 (20pp) (2007).

[24.] A. Sergi, J. B. Watney, K. F. Wong, and S. Hammes-Schiffer, Freezing a Single Distal Motion in Dihidrofolate Reductase, *Journal Physical Chemistry B* **110** 2435-2441 (2006).

[23.] A. Sergi, Statistical Mechanics of Quantum-Classical Systems with Holonomic Constraints, *Journal of Chemical Physics* **124** 024110 (10pp) (2006).

[22.] A. Sergi, Non-Hamiltonian Commutators in Quantum Mechanics, *Physical Review E* **72** 066125 (9pp) (2005).

[21.] A. Sergi, Variational Principle and phase space measure in non-canonical coordinates, *Atti della Accademia Peloritana dei Pericolanti* Classe di Scienze Fisiche, Matematiche e Naturali **83** C1A0501003 (8pp) (2005).

[20.] A. Sergi, Phase Space Flows for Non-Hamiltonian Systems with Constraints, *Physical Review E* **72** 031104 (5pp) (2005).

[19.] A. Sergi and R. Kapral, Erratum: Nonadiabatic reaction rates for dissipative quantum-classical systems [J. Chem. Phys. 119, 12776 (2003)], *Journal of Chemical Physics* **123** 029902 (2005).

[18.] R. Kapral and A. Sergi, Quantum-Classical Wigner-Liouville Equation, *Ukrainian Mathematical Journal* **57** 749-756 (2005).

[17.] A. Sergi and R. Kapral, Nonadiabatic Chemical Reaction, *Computer Physics Communications* **169** 400-403 (2005).

[16.] L. Maragliano, M. Falconi, A. Sergi, P. Cioni, S. Castelli, A. Lania, M. E. Stroppolo, G. Strambini, M. Ferrario and A. Desideri Experimental and Simulative Dissociation of Dimeric Cu,Zn Superoxide Dismutase Doubly Mutated at the Intersubunit Surface, *Biophysical Journal* **88** 2875-2882 (2005).

[15.] A. Sergi and R. Kapral, Quantum-Classical Limit of Quantum Correlation Functions, *Journal of Chemical Physics* **121** 7565-7576 (2004).

[14.] A. Sergi, Generalized Bracket Formulation of Constrained Dynamics in Phase Space, *Physical Review E* **69** 021109 (9pp) (2004).

[13.] A. Sergi and R. Kapral, Nonadiabatic Reaction Rates for Dissipative Quantum-Classical Systems, *Journal of Chemical Physics* **119** 12776-12783 (2003).

[12.] A. Sergi, D. MacKernan, G. Ciccotti and R. Kapral, Simulating Quantum Dynamics in Classical Environments, *Theoretical Chemistry Accounts* **110** 49-58 (2003).

[11.] A. Sergi and R. Kapral, Quantum-Classical Dynamics of Nonadiabatic Chemical Reactions, *Journal of Chemical Physics* **118** 8566-8575 (2003).

[10.] A. Sergi, ``Non-Hamiltonian Equilibrium Statistical Mechanics*,* *Physical Review E* **67** 021101 (7pp) (2003).

[9.] A. Sergi, M. Falconi, M. Ferrario, A. Desideri and G. Ciccotti, Effective Binding Force Calculations in a Dimeric Protein by Molecular Dynamics Simulations, *Journal of Chemical Physics* **116** 6329-6338 (2002).

[8.] A. Sergi and M. Ferrario, Non-Hamiltonian Equations of Motion with a Conserved Energy, *Physical Review E* **64** 056125 (9pp) (2001).

[7.] M. Falconi, M. E. Stroppolo, P. Cioni, A. Sergi, M. Ferrario, A. Desideri, Dynamics-Function Correlation in Photobacterium Leiognathi Cu,Zn Superoxide Dismutase: a Spectroscopic and Molecular Dynamics Simulation Study, *Biophysical Journal* **80** 2556-2567 (2001).

[6.] A. Sergi, M. Gruning, M. Ferrario and F. Buda, A Density Functional Study of the PYP Chromophore, *Journal of Physical Chemistry* **105** 4386-4391 (2001).

[5.] A. Sergi, M. Ferrario, F. Buda and I. R. McDonald, Structure of Phosphorus-Selenium Glasses: Results from Ab Initio Molecular Dynamics Simulations, *Molecular Physics* **98** 701-707 (2000).

[4.] A. Sergi, M. Ferrario and D. Costa, Reversible Integrators for Basic Extended System Molecular Dynamics, *Molecular Physics* **97** 825-832 (1999).

[3.] A. Sergi, M. Ferrario, F. Buda and I. R. McDonald, First Principles Simulation of Phosphorus-Selenium Systems, *Chemical Physics Letters* **259** 301-306 (1996).

[2.] A. Sergi, M. Ferrario, S. R. Elliott and I. R. McDonald, Molecular-Dynamics Study of the Plastic Crystalline Phase Transition of Tetraphosphorus Triselenide, *Molecular Physics* **84** 727-742 (1995).

[1.] A. Sergi, M. Ferrario, F. Polticelli, P. O'Neill and A. Desideri, Simulation of Superoxide-Superoxide Dismutase Association Rate for Six Natural Variants. Comparison with the Experimental Catalytic Rate, *The Journal of Physical Chemistry* **98** 10554-10557 (1994).

## **Chapters in Books, Proceedings, and Reports**

[1] R. Kapral and A. Sergi, Dynamics of Condensed Phase Proton and Electron Transfer Processes, in *Handbook of Theoretical and Computational Nanotechnology*, Eds., M. Rieth and W. Schommers (American Scientific Publishers, 2005), Vol. 1, Ch. 92.

[2] G. Ciccotti, R. Kapral and A. Sergi, Simulating Reactions that Occur Once in a Blue Moon, in *Handbook of Materials Modeling*. Ed. S. Yip, Springer (2005).

[3] G. Ciccotti, R. Kapral and A. Sergi, Non-Equilibrium Molecular Dynamics, in *Handbook of Materials Modeling* Vol I, Methods and Models. Ed. S. Yip, Springer (2005).

[4] A. Sergi e G. Tripodi, Il metodo della fisica e le problematiche della biologia (conference of 17 May 2007), *Atti della Accademia Peloritana dei Pericolanti* Classe di Scienze Fisiche, Matematiche e Naturali **85** C1C0701001 (15pp) (2007).

[5] G. Fiumara, A. Sergi, G. Caristi, M. Ferrario, F. Polticelli and A. Desideri, Brownian Dynamics Simulation of Diffusion Controlled Reactions. A Parallel Approach Using PVM on a RISC-Cluster, Technical Report RT 1/204, CNR-PF ``Sistemi Informatici e Calcolo Parallelo* (1994).*