13th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods | (smr 1824)
Go to day
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09:15 - 09:30
OPENING - Professor Katepalli R. SREENIVASAN - Director
Location: Main Building Main Lecture Hall -
09:15
OPENING - Professor Katepalli R. SREENIVASAN - Director
15'
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09:15
OPENING - Professor Katepalli R. SREENIVASAN - Director
15'
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09:30 - 10:30
Harnessing quantum fluctuations: design, physics and nanomechanics of Casimir-Lifshitz forces and QED torques
Keynote talk in honor of Alfonso BALDERESCHI's 60th Birthday Chairperson: M. PERESSI
Location: Main Building Main Lecture Hall -
09:30
Harnessing quantum fluctuations: design, physics and nanomechanics of Casimir-Lifshitz forces and QED torques
1h0'
Speaker: Federico CAPASSO (Harvard University, Cambridge, USA) Material: abstract
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09:30
Harnessing quantum fluctuations: design, physics and nanomechanics of Casimir-Lifshitz forces and QED torques
1h0'
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10:30 - 11:00
Coffee Break + Registration in reception
Location: Main Building, Lobby - 10:30 Coffee Break + Registration in reception 30'
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11:00 - 11:30
Non-adiabatic vibrations in doped graphene
Location: Main Building Main Lecture Hall -
11:00
Non-adiabatic vibrations in doped graphene
30'
Speaker: Francesco MAURI (Université Pierre et Marie Curie, Paris, France) Material: abstract
lecture notes
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11:00
Non-adiabatic vibrations in doped graphene
30'
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11:30 - 12:00
Pressure Induced Complexity in Light Alkalies
Location: Main Building Main Lecture Hall -
11:30
Pressure Induced Complexity in Light Alkalies
30'
Speaker: Aitor BERGARA (Universidad del Pais Vasco, Bilbao, Spain) Material: abstract
lecture notes
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11:30
Pressure Induced Complexity in Light Alkalies
30'
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12:00 - 12:30
Vibronic effects in electron transport through atomic and molecular systems
Location: Main Building Main Lecture Hall -
12:00
Vibronic effects in electron transport through atomic and molecular systems
30'
Speaker: Nicolas LORENTE (Universite Paul Sabatier, Toulouse, France) Material: abstract
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12:00
Vibronic effects in electron transport through atomic and molecular systems
30'
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12:30 - 12:50
Electron-Phonon interaction with electron and lattice Wannier functions and superconductivity in Boron-doped diamond
Location: Main Building Main Lecture Hall -
12:30
Electron-Phonon interaction with electron and lattice Wannier functions and superconductivity in Boron-doped diamond
20'
Speaker: Feliciano GIUSTINO (University of California @ Berkeley, USA) Material: abstract
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12:30
Electron-Phonon interaction with electron and lattice Wannier functions and superconductivity in Boron-doped diamond
20'
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12:50 - 14:30
Lunch Break
Location: Main Building Cafeteria - 12:50 Lunch Break 1h40'
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14:30 - 15:00
Promising path to DFT for sparse matter - a functional with Van der Waals interactions
Location: Main Building Main Lecture Hall -
14:30
Promising path to DFT for sparse matter - a functional with Van der Waals interactions
30'
Speaker: Bengt LUNDQVIST (Chalmers University of Technology, Gothenburg, Sweden) Material: abstract
lecture notes
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14:30
Promising path to DFT for sparse matter - a functional with Van der Waals interactions
30'
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15:00 - 15:30
Many-body and time-dpendent DFT methods to evaluate electron total energies
Location: Main Building Main Lecture Hall -
15:00
Many-body and time-dpendent DFT methods to evaluate electron total energies
30'
Speaker: Pablo GARCIA-GONZALEZ (UNED, Madrid, Spain) Material: abstract
lecture notes
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15:00
Many-body and time-dpendent DFT methods to evaluate electron total energies
30'
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15:30 - 15:50
van der Waals coefficients in DFT: a simple approximation for the polarizability
Location: Main Building Main Lecture Hall -
15:30
van der Waals coefficients in DFT: a simple approximation for the polarizability
20'
Speaker: Stefano de GIRONCOLI (SISSA & DEMOCRITOS National Simulation Center) Material: abstract
lecture notes
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15:30
van der Waals coefficients in DFT: a simple approximation for the polarizability
20'
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15:50 - 16:20
Coffee Break + Registration in reception
Location: Main Building, Lobby - 15:50 Coffee Break + Registration in reception 30'
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16:20 - 16:50
Self-consistent GW electronic structure of solids
Location: Main Building Main Lecture Hall -
16:20
Self-consistent GW electronic structure of solids
30'
Speaker: Fabien BRUNEVAL (Ecole Polytechnique, Palaiseau, France) Material: abstract
lecture notes
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16:20
Self-consistent GW electronic structure of solids
30'
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16:50 - 17:20
Exact-exchange based quasiparticle energy calculations applied to (transition) metal nitrides: ScN and InN
Location: Main Building Main Lecture Hall -
16:50
Exact-exchange based quasiparticle energy calculations applied to (transition) metal nitrides: ScN and InN
30'
Speaker: Patrick RINKE (Fritz-Haber-Institut, Berlin, Germany) Material: abstract
lecture notes
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16:50
Exact-exchange based quasiparticle energy calculations applied to (transition) metal nitrides: ScN and InN
30'
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17:20 - 17:40
Fast GW calculations using ultra-localized Wannier functions
Location: Main Building Main Lecture Hall -
17:20
Fast GW calculations using ultra-localized Wannier functions
20'
Speaker: Paolo UMARI (SISSA & DEMOCRITOS National Simulation Center) Material: abstract
lecture notes
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17:20
Fast GW calculations using ultra-localized Wannier functions
20'
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17:40 - 19:00
POSTER SESSION I
Poster Gallery (behind Main Lecture Hall) as well as, Lecture Room C (terrace level)
Location: Main Building Main Lecture Hall - 17:40 POSTER SESSION I 1h20'
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09:15 - 09:30
OPENING - Professor Katepalli R. SREENIVASAN - Director
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09:00 - 10:00
von Neumann Lattices and Wannier Functions
Keynote talk in honor of Raffaele RESTA's 60th Birthday Chairperson: D. VANDERBILT
Location: Main Building Main Lecture Hall -
09:00
von Neumann Lattices and Wannier Functions
1h0'
Speaker: Joshua ZAK (Technion, Haifa, Israel) Material: abstract
lecture notes
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09:00
von Neumann Lattices and Wannier Functions
1h0'
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10:00 - 10:30
Orbital magnetization in periodic solids and its connection to NMR
Location: Main Building Main Lecture Hall -
10:00
Orbital magnetization in periodic solids and its connection to NMR
30'
Speaker: Timo THONHAUSER (Rutgers University, Piscataway and MIT, Cambridge, USA) Material: abstract
lecture notes
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10:00
Orbital magnetization in periodic solids and its connection to NMR
30'
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10:30 - 11:00
Geometric phases, distribution of electron charge centers, Wannier functions and bonding in materials
Location: Main Building Main Lecture Hall -
10:30
Geometric phases, distribution of electron charge centers, Wannier functions and bonding in materials
30'
Speaker: Umesh WAGHMARE (JNCASR, Bangalore, India) Material: abstract
lecture notes
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10:30
Geometric phases, distribution of electron charge centers, Wannier functions and bonding in materials
30'
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11:00 - 11:30
Coffee Break + Registration in room 231, second floor
Location: Main Building, Lobby - 11:00 Coffee Break + Registration in room 231, second floor 30'
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11:30 - 12:00
Time-dependent density functional theory: An overview
Location: Main Building Main Lecture Hall -
11:30
Time-dependent density functional theory: An overview
30'
Speaker: Kieron BURKE (University of California, Irvine, USA) Material: abstract
lecture notes
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11:30
Time-dependent density functional theory: An overview
30'
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12:00 - 12:30
Turbocharging TDDFT using Lanczos chains
Location: Main Building Main Lecture Hall -
12:00
Turbocharging TDDFT using Lanczos chains
30'
Speaker: Stefano BARONI (SISSA & DEMOCRITOS National Simulation Center)
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12:00
Turbocharging TDDFT using Lanczos chains
30'
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12:30 - 13:00
Quantum mechanics in a commoving frame: An emergence of time-dependent deformation functional theory
Location: Main Building Main Lecture Hall -
12:30
Quantum mechanics in a commoving frame: An emergence of time-dependent deformation functional theory
30'
Speaker: Ilya TOKATLY (Moscow Instit. of Electronic Tech., Russia / Universitat Erlangen-Numberg, Germany) Material: abstract
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12:30
Quantum mechanics in a commoving frame: An emergence of time-dependent deformation functional theory
30'
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13:00 - 14:30
Lunch Break
Location: Main Building Cafeteria - 13:00 Lunch Break 1h30'
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14:30 - 15:00
Spin-dependent all-electron tunneling through junctions
Location: Main Building Main Lecture Hall -
14:30
Spin-dependent all-electron tunneling through junctions
30'
Speaker: Stefan BLUEGEL (KFA, Julich, Germany) Material: abstract
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14:30
Spin-dependent all-electron tunneling through junctions
30'
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15:00 - 15:30
Ab-initio study of Co2MnSi (001) surface and Co2MnSi/GaAs (001) interface
Location: Main Building Main Lecture Hall -
15:00
Ab-initio study of Co2MnSi (001) surface and Co2MnSi/GaAs (001) interface
30'
Speaker: Hadi AKBARZADEH (Isfahan University of Technology, Iran) Material: abstract
lecture notes
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15:00
Ab-initio study of Co2MnSi (001) surface and Co2MnSi/GaAs (001) interface
30'
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15:30 - 16:00
Coffee Break + Registration in room 231, second floor
Location: Main Building, Lobby - 15:30 Coffee Break + Registration in room 231, second floor 30'
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16:00 - 16:30
Defects on TiO2 surfaces
Location: Main Building Main Lecture Hall -
16:00
Defects on TiO2 surfaces
30'
Speaker: Annabella SELLONI (Princeton University, USA) Material: abstract
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16:00
Defects on TiO2 surfaces
30'
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16:30 - 17:00
First-principles calculations of capacitors at finite bias potential
Location: Main Building Main Lecture Hall -
16:30
First-principles calculations of capacitors at finite bias potential
30'
Speaker: Massimiliano STENGEL (University of California @ Santa Barbara, USA) Material: abstract
lecture notes
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16:30
First-principles calculations of capacitors at finite bias potential
30'
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17:00 - 17:30
Pressure Induced the Phase Transition in Nano-cluster and Nano-tubes
Location: Main Building Main Lecture Hall -
17:00
Pressure Induced the Phase Transition in Nano-cluster and Nano-tubes
30'
Speaker: Xin-gao GONG (Fudan University, Shanghai, China) Material: abstract
lecture notes
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17:00
Pressure Induced the Phase Transition in Nano-cluster and Nano-tubes
30'
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17:30 - 18:00
Exploring Chemical Reactivity in Biological Systems with Hybrid QM/MM Methods
Location: Main Building Main Lecture Hall -
17:30
Exploring Chemical Reactivity in Biological Systems with Hybrid QM/MM Methods
30'
Speaker: Dario ESTRIN (University of Buenos Aires, Argentina) Material: abstract
lecture notes
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17:30
Exploring Chemical Reactivity in Biological Systems with Hybrid QM/MM Methods
30'
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18:00 - 18:20
Car-Parrinello Molecular Dynamics Simulation Studies on Supercritical Carbon Dioxide
Location: Main Building Main Lecture Hall -
18:00
Car-Parrinello Molecular Dynamics Simulation Studies on Supercritical Carbon Dioxide
20'
Speaker: Moumita SAHARAY (JNCASR, Bangalore, India) Material: lecture notes
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18:00
Car-Parrinello Molecular Dynamics Simulation Studies on Supercritical Carbon Dioxide
20'
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19:30 - 21:30
POSTER SESSION II - (with wine, ham and cheese)
Poster Gallery (behind Main Lecture Hall) as well as Lecture Room C (terrace level)
Location: Main Building Main Lecture Hall - 19:30 POSTER SESSION II - (with wine, ham and cheese) 2h0'
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09:00 - 10:00
von Neumann Lattices and Wannier Functions
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08:30 - 09:00
BREAKFAST (coffee and pastries) outside Main Lecture Hall
Location: Main Building, Lobby -
08:30
BREAKFAST (coffee and pastries) outside Main Lecture Hall
30'
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08:30
BREAKFAST (coffee and pastries) outside Main Lecture Hall
30'
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09:00 - 10:00
The Evolution of the Pseudopotential Method for Computational Materials Science
Keynote talk in honor of Roberto CAR's 60th Birthday Chairperson: S. LOUIE
Location: Main Building Main Lecture Hall -
09:00
The Evolution of the Pseudopotential Method for Computational Materials Science
1h0'
Speaker: Marvin COHEN (University of California, Berkeley, USA) Material: abstract
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09:00
The Evolution of the Pseudopotential Method for Computational Materials Science
1h0'
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10:00 - 10:30
The first principle prediction of crystal structure by combining knowledge methods with first principles energy methods
Location: Main Building Main Lecture Hall -
10:00
The first principle prediction of crystal structure by combining knowledge methods with first principles energy methods
30'
Speaker: Gerbrand CEDER (MIT, Cambridge, USA) Material: abstract
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10:00
The first principle prediction of crystal structure by combining knowledge methods with first principles energy methods
30'
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10:30 - 11:00
An efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics
Location: Main Building Main Lecture Hall -
10:30
An efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics
30'
Speaker: Thomas KUEHNE (ETH Zurich, Lugano, Switzerland) Material: abstract
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10:30
An efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics
30'
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11:00 - 11:30
Mechanical properties of brittle solids studied with the "learn on the fly" hybrid MD scheme
Location: Main Building Main Lecture Hall -
11:00
Mechanical properties of brittle solids studied with the "learn on the fly" hybrid MD scheme
30'
Speaker: Alessandro De VITA (Universita di Trieste, Italy) Material: abstract
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11:00
Mechanical properties of brittle solids studied with the "learn on the fly" hybrid MD scheme
30'
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11:30 - 12:00
Coffee Break + Registration in room 231, second floor
Location: Main Building, Lobby - 11:30 Coffee Break + Registration in room 231, second floor 30'
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12:00 - 12:30
Quantum Monte Carlo Simulations of Dense Hydrogen
Location: Main Building Main Lecture Hall -
12:00
Quantum Monte Carlo Simulations of Dense Hydrogen
30'
Speaker: David CEPERLEY (University of Illinois @ Urbana-Champaign, USA) Material: abstract
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12:00
Quantum Monte Carlo Simulations of Dense Hydrogen
30'
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12:30 - 13:00
Equation of state and Raman frequency of diamond from quantum Monte Carlo
Location: Main Building Main Lecture Hall -
12:30
Equation of state and Raman frequency of diamond from quantum Monte Carlo
30'
Speaker: Richard NEEDS (Cambridge University, UK) Material: abstract
lecture notes
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12:30
Equation of state and Raman frequency of diamond from quantum Monte Carlo
30'
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13:00 - 14:30
Lunch Break
Location: Main Building Cafeteria - 13:00 Lunch Break 1h30'
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14:30 - 15:00
Ab-initio theory of alloys: new possibilities for materials design
Location: Main Building Main Lecture Hall -
14:30
Ab-initio theory of alloys: new possibilities for materials design
30'
Speaker: Igor ABRIKOSOV (Linkoping University, Sweden) Material: abstract
lecture notes
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14:30
Ab-initio theory of alloys: new possibilities for materials design
30'
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15:00 - 15:30
Simulations of Hydrogenated Amorphous Silicon
Location: Main Building Main Lecture Hall -
15:00
Simulations of Hydrogenated Amorphous Silicon
30'
Speaker: David DRABOLD (Ohio University, Athens, USA) Material: abstract
lecture notes
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15:00
Simulations of Hydrogenated Amorphous Silicon
30'
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15:30 - 16:00
Electronic structure of strongly correlated systems with dynamical mean-field theory: status report and perspectives
Location: Main Building Main Lecture Hall -
15:30
Electronic structure of strongly correlated systems with dynamical mean-field theory: status report and perspectives
30'
Speaker: Antoine GEORGES (Ecole Polytechnique, Palaiseau, France) Material: lecture notes
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15:30
Electronic structure of strongly correlated systems with dynamical mean-field theory: status report and perspectives
30'
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16:00 - 16:30
Charge ordering as alternative to Jahn-Teller distortion
Location: Main Building Main Lecture Hall -
16:00
Charge ordering as alternative to Jahn-Teller distortion
30'
Speaker: Igor MAZIN (Naval Research Laboratory, Washington, USA) Material: abstract
lecture notes
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16:00
Charge ordering as alternative to Jahn-Teller distortion
30'
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16:30 - 17:00
Coffee Break + Registration in room 231, second floor
Location: Main Building, Lobby - 16:30 Coffee Break + Registration in room 231, second floor 30'
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17:00 - 17:30
Electronic structure trends in transition metal oxides: the NMTO+DMFT approach
Location: Main Building Main Lecture Hall -
17:00
Electronic structure trends in transition metal oxides: the NMTO+DMFT approach
30'
Speaker: Eva PAVARINI (IFF, Juelich, Germany) Material: abstract
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17:00
Electronic structure trends in transition metal oxides: the NMTO+DMFT approach
30'
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17:30 - 18:00
Self-interaction correlation calculations of f-electron materials
Location: Main Building Main Lecture Hall -
17:30
Self-interaction correlation calculations of f-electron materials
30'
Speaker: Axel SVANE (University of Aarhus, Denmark) Material: abstract
lecture notes
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17:30
Self-interaction correlation calculations of f-electron materials
30'
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18:00 - 18:15
CONCLUDING REMARKS - Chairperson: R. MARTIN
Location: Main Building Main Lecture Hall -
18:00
CONCLUDING REMARKS - Chairperson: R. MARTIN
15'
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18:00
CONCLUDING REMARKS - Chairperson: R. MARTIN
15'
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08:30 - 09:00
BREAKFAST (coffee and pastries) outside Main Lecture Hall