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1

Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings

Jiri Pittner, Hans Lischka, Mario Barbatti

Journal:

Chemical Physics

Year:

2009

Language:

english

File:

PDF, 416 KB

english, 2009

2

Absorption and Fluorescence of PRODAN in Phospholipid Bilayers: A Combined Quantum Mechanics and Classical Molecular Dynamics Study

Cwiklik, Lukasz, Aquino, Adelia J. A., Vazdar, Mario, Jurkiewicz, Piotr, Pittner, Jiří, Hof, Martin, Lischka, Hans

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.56 MB

english, 2011

3

Perturbative triples correction for explicitly correlated Mukherjee’s state-specific coupled cluster method

Demel, Ondřej, Kedžuch, Stanislav, Noga, Jozef, Pittner, Jiří

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 453 KB

english, 2013

4

The performance of the multireference Brillouin–Wigner coupled cluster singles and doubles method on the insertion of Be into H2

Jiřı́ Pittner, Haydee Valdés Gonzalez, Robert J Gdanitz, Petr Čársky

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 166 KB

english, 2004

5

CCSDT and CCSD(T) calculations on model H-bonded and stacked complexes

Jiřı́ Pittner, Pavel Hobza

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 174 KB

english, 2004

6

Multiple pathways in the photodynamics of a polar π-bond: A case study of silaethylene

Gunther Zechmann, Mario Barbatti, Hans Lischka, Jiří Pittner, Vlasta Bonačić-Koutecký

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 287 KB

english, 2006

7

Potential energy curves for the ground and low-lying excited states of IBr calculated with relativistic effective core potentials and spin–orbit interactions

Jiřı́ Pittner, Pavel Jungwirth

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 124 KB

english, 2000

8

Four- and 8-reference state-specific Brillouin–Wigner coupled-cluster method: Study of the singlet oxygen

Jiří Pittner, Petr Čársky, Ivan Hubač

Journal:

International Journal of Quantum Chemistry

Year:

2002

Language:

english

File:

PDF, 99 KB

english, 2002

9

Theoretical exploration of ultrafast spectroscopy of small clusters

V. Bonačić-Koutecký, Michael Hartmann, Jiří Pittner, Huub van Dam

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 1.30 MB

english, 2001

10

Multireference configuration interaction and coupled-cluster calculations on the X3Σ−, a1Δ, and b1Σ+ states of the NF molecule

Stavros Kardahakis, Jiří Pittner, Petr Čársky, Aristides Mavridis

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 146 KB

english, 2005

11

Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy

Mario Barbatti, Jiří Pittner, Marek Pederzoli, Ute Werner, Roland Mitrić, Vlasta Bonačić-Koutecký, Hans Lischka

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.00 MB

english, 2010

12

Multireference coupled cluster study of the oxyallyl diradical

Daniel Šimsa, Ondřej Demel, Kiran Bhaskaran-Nair, Ivan Hubač, Pavol Mach, Jiří Pittner

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 204 KB

english, 2012

13

Multireference F12 coupled cluster theory: The Brillouin-Wigner approach with single and double excitations

Stanislav Kedžuch, Ondřej Demel, Jiří Pittner, Seiichiro Ten-no, Jozef Noga

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 396 KB

english, 2011

14

Massively parallel implementation of the multireference Brillouin–Wigner CCSD method

Jiří Brabec, Sriram Krishnamoorthy, Hubertus J.J. van Dam, Karol Kowalski, Jiří Pittner

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 320 KB

english, 2011

15

State-specific Brillouin–Wigner multireference coupled cluster study of the F2 molecule: assessment of the a posteriori size-extensivity correction

Jiřı́ Pittner, Jan Šmydke, Petr Čársky, Ivan Hubač

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 83 KB

english, 2001

16

Towards large-scale calculations with State-Specific Multireference Coupled Cluster methods: Studies on dodecane, naphthynes, and polycarbenes

Jiří Brabec, Kiran Bhaskaran-Nair, Karol Kowalski, Jiří Pittner, Hubertus J.J. van Dam

Journal:

Chemical Physics Letters

Year:

2012

Language:

english

File:

PDF, 514 KB

english, 2012

17

Relativistic quantum chemistry on quantum computers

Veis, Libor, Višňák, Jakub, Fleig, Timo, Knecht, Stefan, Saue, Trond, Visscher, Lucas, Pittner, Jiří

Journal:

Physical Review A

Year:

2012

Language:

english

File:

PDF, 349 KB

english, 2012

18

Newton-X: a surface-hopping program for nonadiabatic molecular dynamics

Barbatti, Mario, Ruckenbauer, Matthias, Plasser, Felix, Pittner, Jiri, Granucci, Giovanni, Persico, Maurizio, Lischka, Hans

Journal:

Wiley Interdisciplinary Reviews: Computational Molecular Science

Year:

2014

Language:

english

File:

PDF, 371 KB

english, 2014

19

Nonadiabatic Molecular Dynamics Study of the cis – trans Photoisomerization of Azobenzene Excited to the S 1 State

Pederzoli, Marek, Pittner, Jiří, Barbatti, Mario, Lischka, Hans

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.11 MB

english, 2011

20

Recent Progress in Coupled Cluster Methods ||

Cársky, Petr, Paldus, Josef, Pittner, Jirí

Year:

2010

Language:

english

File:

PDF, 637 KB

english, 2010

21

Fluorescence of PRODAN in water: A computational QM/MM MD study

Pederzoli, Marek, Sobek, Lukáš, Brabec, Jiří, Kowalski, Karol, Cwiklik, Lukasz, Pittner, Jiří

Journal:

Chemical Physics Letters

Year:

2014

Language:

english

File:

PDF, 1023 KB

english, 2014

22

Ab Initio Calculations on the Formation and Rearrangement of Spiropentane

Carpenter, Barry K., Pittner, Jiri, Veis, Libor

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 285 KB

english, 2009

23

New Strategy for Optimal Control of Femtosecond Pump−Dump Processes

Mitrić, Roland, Hartmann, Michael, Pittner, Jiří, Bonačić-Koutecký, Vlasta

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 276 KB

english, 2002

24

Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study

Plasser, Felix, Crespo-Otero, Rachel, Pederzoli, Marek, Pittner, Jiri, Lischka, Hans, Barbatti, Mario

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 2.39 MB

english, 2014

25

Multireference Brillouin−Wigner Coupled Cluster Singles and Doubles Study of the Singlet−Triplet Separation in Alkylcarbenes †

Demel, Ondřej, Pittner, Jiří, Čársky, Petr, Hubač, Ivan

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 39 KB

english, 2004

26

State-Specific Brillouin−Wigner Multireference Coupled Cluster Study of the Singlet−Triplet Separation in the Tetramethyleneethane Diradical

Pittner, Jiří, Nachtigall, Petr, Čársky, Petr, Hubač, Ivan

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 31 KB

english, 2001

27

Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism

Brabec, Jiří, Pittner, Jiří, van Dam, Hubertus J. J., Aprà, Edoardo, Kowalski, Karol

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 1.78 MB

english, 2012

28

The Singlet−Triplet Gap in Trimethylenmethane and the Ring-Opening of Methylenecyclopropane: A Multireference Brillouin−Wigner Coupled Cluster Study

Brabec, Jiří, Pittner, Jiří

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 209 KB

english, 2006

29

Ultrafast Dynamics of Small Clusters on the Time Scale of Nuclear Motion

Hartmann, Michael, Heidenreich, Andreas, Pittner, Jiří, Bonačić-Koutecký, Vlasta, Jortner, Joshua

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 169 KB

english, 1998

30

An explicitly correlated Mukherjee's state specific coupled cluster method: development and pilot applications

Demel, Ondřej, Kedžuch, Stanislav, Švaňa, Matej, Ten-no, Seiichiro, Pittner, Jiří, Noga, Jozef

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.59 MB

english, 2012

31

Observation and Theoretical Description of Periodic Geometric Rearrangement in Electronically Excited Nonstoichiometric Sodium-Fluoride Clusters

Vajda, Štefan, Lupulescu, Cosmin, Merli, Andrea, Budzyn, Filip, Wöste, Ludger, Hartmann, Michael, Pittner, Jiří, Bonačić-Koutecký, Vlasta

Journal:

Physical Review Letters

Year:

2002

Language:

english

File:

PDF, 200 KB

english, 2002

32

Adiabatic state preparation study of methylene

Veis, Libor, Pittner, Jiří

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.44 MB

english, 2014

33

Method of moments for the continuous transition between the Brillouin–Wigner-type and Rayleigh–Schrödinger-type multireference coupled cluster theories

Pittner, Jiří, Piecuch†, Piotr

Journal:

Molecular Physics

Year:

2009

Language:

english

File:

PDF, 194 KB

english, 2009

34

Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer

Plasser, Felix, Granucci, Giovanni, Pittner, Jiri, Barbatti, Mario, Persico, Maurizio, Lischka, Hans

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.15 MB

english, 2012

35

Recent Progress in Coupled Cluster Methods || Relativistic Four-Component Multireference Coupled Cluster Methods: Towards A Covariant Approach

Cársky, Petr, Paldus, Josef, Pittner, Jirí

Year:

2010

Language:

english

File:

PDF, 445 KB

english, 2010

36

Recent Progress in Coupled Cluster Methods || Reduced-Scaling Coupled-Cluster Theory for Response Properties of Large Molecules

Cársky, Petr, Paldus, Josef, Pittner, Jirí

Year:

2010

Language:

english

File:

PDF, 294 KB

english, 2010

37

Recent Progress in Coupled Cluster Methods || Multireference Coupled-Cluster Methods: Recent Developments

Cársky, Petr, Paldus, Josef, Pittner, Jirí

Year:

2010

Language:

english

File:

PDF, 459 KB

english, 2010

38

Recent Progress in Coupled Cluster Methods || Efficient Explicitly Correlated Coupled-Cluster Approximations

Cársky, Petr, Paldus, Josef, Pittner, Jirí

Year:

2010

Language:

english

File:

PDF, 612 KB

english, 2010

39

Recent Progress in Coupled Cluster Methods || Block Correlated Coupled Cluster Theory With A Complete Active-Space Self-Consistent-Field Reference Function: The General Formalism And Applications

Cársky, Petr, Paldus, Josef, Pittner, Jirí

Year:

2010

Language:

english

File:

PDF, 445 KB

english, 2010

40

A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method

Demel, Ondřej, Pittner, Jiří, Neese, Frank

Journal:

Journal of Chemical Theory and Computation

Year:

2015

Language:

english

File:

PDF, 288 KB

english, 2015

41

SPIE Proceedings [SPIE SPIE NanoScience + Engineering - San Diego, California, USA (Sunday 12 August 2012)] Nanoengineering: Fabrication, Properties, Optics, and Devices IX - Cis-trans photoisomerization of azobenzene upon excitation to the S 1 state: an ab initio molecular dynamics and QM/MM study

Pederzoli, Marek, Pittner, Jiří, Barbatti, Mario, Lischka, Hans, Dobisz, Elizabeth A., Eldada, Louay A.

Year:

2012

Language:

english

File:

PDF, 734 KB

english, 2012

42

Multireference Brillouin-Wigner Coupled Cluster Singles and Doubles (MRBWCCSD) and Multireference Doubles Configuration Interaction (MRD-CI) Calculations for the Bergman Cyclization Reaction

Puiggros, Oscar Rey, Pittner, Jiří, Čársky, Petr, Stampfuss, Philipp, Wenzel, Wolfgang

Journal:

Collection of Czechoslovak Chemical Communications

Year:

2003

Language:

english

File:

PDF, 130 KB

english, 2003

43

Quantum chemistry beyond Born-Oppenheimer approximation on a quantum computer: A simulated phase estimation study

Veis, Libor, Višňák, Jakub, Nishizawa, Hiroaki, Nakai, Hiromi, Pittner, Jiří

Journal:

International Journal of Quantum Chemistry

Year:

2016

Language:

english

File:

PDF, 416 KB

english, 2016

44

Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions

Veis, Libor, Antalík, Andrej, Brabec, Jiri, Neese, Frank, Legeza, Ors, Pittner, Jiri

Journal:

The Journal of Physical Chemistry Letters

Year:

2016

Language:

english

File:

PDF, 2.26 MB

english, 2016

45

Correction to Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions

Veis, Libor, Antalík, Andrej, Brabec, Jiří, Neese, Frank, Legeza, Örs, Pittner, Jiří

Journal:

The Journal of Physical Chemistry Letters

Year:

2017

Language:

english

File:

PDF, 140 KB

english, 2017

46

Perturbative universal state-selective correction for state-specific multi-reference coupled cluster methods

Brabec, Jiri, Banik, Subrata, Kowalski, Karol, Pittner, Jiří

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 436 KB

english, 2016

47

Coupled Cluster Study of Polycyclopentanes: Structure and Properties of C5H2n, n = 0-4

Veis, Libor, Čársky, Petr, Pittner, Jiří, Michl, Josef

Journal:

Collection of Czechoslovak Chemical Communications

Year:

2008

Language:

english

File:

PDF, 2.25 MB

english, 2008

48

A new approach to molecular dynamics with non-adiabatic and spin-orbit effects with applications to QM/MM simulations of thiophene and selenophene

Pederzoli, Marek, Pittner, Jiří

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.78 MB

english, 2017

49

A MRCC study of the isomerisation of cyclopropane

Lang, Jakub, Švaňa, Matej, Demel, Ondřej, Brabec, Jiri, Kedžuch, Stanislav, Noga, Jozef, Kowalski, Karol, Pittner, Jiří

Journal:

Molecular Physics

Year:

2017

Language:

english

File:

PDF, 887 KB

english, 2017

50

Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory

Banik, Subrata, Ravichandran, Lalitha, Brabec, Jiří, Hubač, Ivan, Kowalski, Karol, Pittner, Jiří

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 720 KB

english, 2015