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Nanoscale Simulations
 
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Publications

Preprints can be obtained from Joost VandeVondele if needed.

ASAP or submitted papers and manuscripts in preparation

A) Fetisov, EO; Kuo, I-FW; Knight, C; VandeVondele, J; Van Voorhis, T; Siepmann, JI.; 2016
First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors
ACS CENTRAL SCIENCE : ASAP
B) Karim, W; Spreafico C; Kleibert A; Gobrecht J; VandeVondele J; Ekinci Y; van Bokhoven JA; 2016
Catalyst support effects on hydrogen spillover, accepted.
C)
Andermatt S; Cha J; Schiffmann F; VandeVondele J; 2016
Combining Linear-Scaling DFT with Subsystem DFT in Born-Oppenheimer and Ehrenfest Molecular Dynamics SImulations: From Molecules to a Virus in Solution.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION : ASAP

Published journal papers

88)
Rybkin V; VandeVondele J; 2016
Spin-unrestricted Second-Order Moller-Plesset (MP2) Forces for the Condensed Phase: from Molecular Radicals to F-Centers in Solids
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 12(5): 2214-2223 
87) Cheng J; VandeVondele J; 2016
Calculation of Electrochemical Energy Levels in Water Using the Random Phase
Approximation and a Double Hybrid Functional
PHYSICAL REVIEW LETTERS 116: 086402
86)
Kapil V; VandeVondele J; Ceriotti M ; 2016
Accurate molecular dynamics and nuclear quantum effects at low cost by
combining multiple steps in real and imaginary time: using density functional theory to accelerate wavefunction methods
JOURNAL OF CHEMICAL PHYSICS 144: 054111
85)
Bani-Hashemian MH; Brück S; Luisier M; VandeVondele J; 2016
A generalized Poisson Solver for First-Principles Device Simulations
JOURNAL OF CHEMICAL PHYSICS 144: 044113
84)
[Gordon Bell Finalist] Calderara M, Brück S, Pedersen A, Bani-Hashemian MH,
VandeVondele J, Luisier M; 2015
Pushing back the Limit of Ab-initio Quantum Transport Simulations on Hybrid
Supercomputers
Proceedings of the International Conference for High Performance Computing,
Networking, Storage and Analysis, SC' 15, 3
83)
Serrano G; Bonanni B; Di Giovannantonio M; Kosmala T; Schmid M; Diebold U; Di Carlo A: Cheng J; VandeVondele J; Wandelt K; Goletti C
Molecular Ordering at the Interface Between Liquid Water and TiO2 Rutile (110).
ADVANCED MATERIALS INTERFACES 2(17): 1500246
82) Cheng J; Liu X; VandeVondele J; Sprik M; 2015
Reductive Hydrogenation of the Aqueous Rutile TiO2(110) Surface
ELECTROCHIMICA ACTA 179: 658-667
81) Del Ben M; Hutter J; VandeVondele J; 2015
Forces and Stress in Second Order Moller-Plesset Perturbation theory for condensed phase systems within the resolution-of-identity Gaussian and plane waves approach.
JOURNAL OF CHEMICAL PHYSICS 143(10): 102803
80) Del Ben M; Hutter J; VandeVondele J; 2015
Probing the Structural and Dynamical Properties of Liquid Water with models including non-local electron correlation.
JOURNAL OF CHEMICAL PHYSICS 143(5): 054506
79)
Spreafico C; VandeVondele J; 2015
Excess electrons and interstitial Li atoms in TiO2 anatase: properties of the (101) interface
JOURNAL OF PHYSICAL CHEMISTRY C 119(27): 15009-15018
78)
Schiffmann F; VandeVondele J; 2015
Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations.
JOURNAL OF CHEMICAL PHYSICS 142(24): 244117
77)
Del Ben M; Schütt O; Wentz T; Messmer P; Hutter J; VandeVondele J; 2014
Enabling Simulation at the Fifth Rung of DFT: Large Scale RPA Calculations with Excellent Time to Solution.
COMPUTER PHYSICS COMMUNICATIONS 187: 120-129
76)
Brück S; Calderara M; Bani-Hashemian M.H. ; VandeVondele J; Luisier M; 2014
Towards ab-initio simulations of nanowire field-effect transistors
2014 INTERNATIONAL WORKSHOP ON COMPUTATIONAL ELECTRONICS (IWCE)
75)
Cheng J; Liu X; VandeVondele J; Sulpizi M; Sprik M; 2014
Redox potentials and acidity constants from density functional theory based molecular dynamics
ACCOUNTS OF CHEMICAL RESEARCH 47(12): 3522-3529
74)
Del Ben M; VandeVondele J; Slater B; 2014
Periodic MP2, RPA and boundary condition assessment of hydrogen ordering in ice XV
JOURNAL OF PHYSICAL CHEMISTRY LETTERS 5(23): 4122-4128
73)
Spreafico C; VandeVondele J; 2014
The Nature of Excess Electrons in Anatase and Rutile from hybrid DFT and RPA
PHYSICAL CHEMISTRY AND CHEMICAL PHYSICS 16: 26144-26152
72) [frontispiece] Cheng J; Liu X; Kattirtzi J; VandeVondele J; Sprik M; 2014
Aligning electronic and protonic energy levels of proton coupled electron transfer in water oxidation on aqueous TiO2.
ANGEWANDTE CHEMIE INTERNATIONAL EDITION 53(45): 12046-12050
71) Del Ben M; Schönherr M; Hutter J; VandeVondele J; 2014
Correction to "Bulk Liquid water at ambient temperature and pressure from MP2 theory."
JOURNAL OF PHYSICAL CHEMISTRY LETTERS 5(17): 3066-3067
70)
[C&EN highlight] Zheng Z; Opilik Lothar; Schiffmann F; Liu W; Bergamini G; Ceroni P; Lee LT; Schütz A; Sakamoto J; Zenobi R; VandeVondele J; Schlüter AD; 2014
Synthesis of two-dimensional analogues of copolymers by site-to-site transmetallation of organometallic monolayer sheets
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 136(16): 6103-6110
69) Borstnik U; VandeVondele J; Weber V; Hutter J; 2014
Sparse Matrix Multiplication: the distributed block-compressed sparse row library
PARALLEL COMPUTING 40(5-6): 47-58
68)
Payamyar P; Kaja K; Ruiz-Vargas C; Stemmer A; Murray DJ; Johnson CJ; King BT; Schiffmann F; VandeVondele J; Renn A; Ceroni P; Schütz A: Lee LT; Zheng Z; Sakamoto J; Schlüter AD; 2014
Synthesis of a covalent monolayer sheet by photochemical anthracene dimerization at the air/water interface and its mechanical characterization by AFM indentation
ADVANCED MATERIALS 26(13): 2052-2058
67)
Spreafico C; Schiffmann F; VandeVondele J; 2014
Structure and mobility of acetic acid at the Anatase (101) / Acetonitrile Interface
JOURNAL OF PHYSICAL CHEMISTRY C. 118(12): 6251-6260
66) Cheng J; VandeVondele J; Sprik M; 2014
Identifying trapped electronic holes at the aqueous TiO2 interface.
JOURNAL OF PHYSICAL CHEMISTRY C 118(10):5437-5444
65) Schönherr M; Slater B; Hutter J; VandeVondele J; 2014
Dielectric properties of water ice, the ice Ih/XI phase transition and an assessment of Density Functional Theory
JOURNAL OF PHYSICAL CHEMISTRY B 118(2): 590-596
64) Hutter J; Iannuzzi M; Schiffmann F; VandeVondele J; 2014
CP2K: Atomistic Simulations of Condensed Matter Systems
WIREs: COMPUTATIONAL MOLECULAR SCIENCE 4(1): 15-25
63) Del Ben M; Schönherr M; Hutter J, VandeVondele J; 2013
Liquid water at ambient Conditions from MP2 theory
JOURNAL OF PHYSICAL CHEMISTRY LETTERS 4, 3753-3759
62) Khaliullin RZ; VandeVondele J; Hutter J; 2013
Efficient linear-scaling density functional theory for molecular systems
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 9(10): 4421-4427
61) Del Ben M; Hutter J; VandeVondele J; 2013
Electron correlation in the condensed phase from a resolution of identity approach based on the Gaussian and Plane Waves scheme.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 9(6): 2654-2671
60) Adriaanse C; Cheng J; Sulpizi M; Chau V; VandeVondele J; Sprik M; 2012
Aqueous redox chemistry and the electronic band structure of liquid water
JOURNAL OF PHYSICAL CHEMISTRY LETTERS 3(23): 3411–3415
59)
Del Ben M; Hutter J; VandeVondele J; 2012
Second Order Møller-Plesset Perturbation Theory in the Condensed Phase: An
Efficient and Massively Parallel Gaussian and Plane Waves Approach
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 8(11): 4177–4188
58) VandeVondele J; Borstnik U; Hutter J; 2012
Linear scaling self-consistent field calculations for millions of atoms in the condensed phase.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 8(10): 3565-3573
57) Cheng J; Marialore Sulpizi; VandeVondele J; Sprik M; 2012
Hole Localization and Thermochemistry of Oxidative Dehydrogenation of Aqueous Rutile TiO2(110)
CHEMCATCHEM 4(5): 636-640
56) VandeVondele J; Tröster P; Tavan P; Mathias G; 2012
Vibrational spectra of phosphate ions in aqueous solution probed by first principles molecular dynamics.
JOURNAL OF PHYSICAL CHEMISTRY A 116(10): 2466-2474
55) Kimmel G.A; Baer M; Petrik N.G; VandeVondele J; Rousseau R; Mundy C.J; 2012
Polarization- and azimuth-resolved infrared spectroscopy of water on TiO2(110): Anisotropy and the hydrogen-bonding network
JOURNAL OF PHYSICAL CHEMISTRY LETTERS 3(6): 778-784
54) Donten M.L; VandeVondele J; Hamm P; 2012
Speed limits for acid base chemistry in aqueous solutions
CHIMIA 66(4): 182-186
53) Maršálek O; Uhlig F; VandeVondele J; Jungwirth P; 2012
Structure, dynamics, and reactivity of hydrated electrons by ab initio molecular dynamics
ACCOUNTS OF CHEMICAL RESEARCH 45(1): 23-32
52) Maršálek O; Elles CG; Pieniazek PA; Pluharova E; VandeVondele J;
Bradforth SE; Jungwirth P; 2011
Chasing charge localization and chemical reactivity following photoionization in liquid water.
JOURNAL OF CHEMICAL PHYSICS 135(22): 224510
51) [news&views] Watkins M; Pan D; Wang EG; Michaelides A; VandeVondele J; Slater B; 2011
Large variation in vacancy formation energies in the surface of crystalline ice.
NATURE MATERIALS 10: 794-798
50)
Baarman K; VandeVondele J; 2011
A comparison of accelerators for direct energy minimization in electronic structure calculations.
JOURNAL OF CHEMICAL PHYSICS 134(24): 244104
49) Donten M; Hamm P; VandeVondele J; 2011
A consistent picture of the proton release mechanism of oNBA in water by ultrafast spectroscopy and ab initio molecular dynamics.
JOURNAL OF PHYSICAL CHEMISTRY B 115(5): 1075-1083
48) Hesske H; Urakaw A; VandeVondele J; Baiker A; 2010
Insight into Fundamental, Overtone, and Combination IR Bands of Surface and Bulk Ba(NO3)(2) by Ab Initio Molecular Dynamics.
JOURNAL OF PHYSICAL CHEMISTRY C 114(35): 15042-15048
47) Guidon M; Hutter J; VandeVondele J; 2010
Auxiliary density matrix methods for Hartree-Fock exchange calculations.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 6(8): 2348-2364
46) [highlight] Watkins M; VandeVondele J; Slater B; 2010
Point defects at the ice (0001) surface.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 107(28): 12429-12434
45) Schiffmann F; VandeVondele J; Hutter J; Wirtz R; Urakawa A; Baiker A; 2010
Protonation dependent binding of ruthenium bipyridyl complexes to the anatase(101) surface
JOURNAL OF PHYSICAL CHEMISTRY C 114 (18): 8398–8404
44) [highlight] Schiffmann, F; VandeVondele, J; Hutter, J; Urakawa, A; Wirz, R; Baiker, A 2010
An atomistic picture of the regeneration process in dye sensitized solar cells.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 107(11): 4830-4833
43) [cover] Maršálek O; Frigato T; VandeVondele J; Bradforth SE; Schmidt B; Schütte C;Jungwirth P. 2010
Hydrogen forms in water by proton transfer to a distorted electron.
JOURNAL OF PHYSICAL CHEMISTRY B 114(2): 915-920
42) Paier J; Diaconu CV; Scuseria GE; Guidon M; VandeVondele J; Hutter J. 2009
Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets.
PHYSICAL REVIEW B 80(17): 174114
41) Guidon M; Hutter J; VandeVondele J. 2009
Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 5(11): 3010-3021
40) Schmidt J; VandeVondele J; Kuo IFW; Sebastiani D; Siepmann JI; Hutter J; Mundy CJ. 2009
Isobaric-Isothermal Molecular Dynamics Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions.
JOURNAL OF PHYSICAL CHEMISTRY B 113(35): 11959-11964
39) Trinh. TT; Jansen APJ; van Santen RA; VandeVondele J; Meijer EJ. 2009
Effect of Counter Ions on the Silica Oligomerization Reaction.
CHEMPHYSCHEM 10(11): 1775-1782
38) Adriaanse C; Sulpizi M; VandeVondele J; Sprik M. 2009
The electron attachment energy of the aqueous hydroxyl radical predicted from the detachment energy of the aqueous hydroxide anion.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 131(17): 6046–6047
37) Anderson, KE; Siepmann, JI; McMurry, PH; VandeVondele, J. 2008

Importance of the Number of Acid Molecules and the Strength of the Base for Double-Ion Formation in (H2SO4)(m)center dot Base center dot(H2O)(6) Clusters.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 130 (43): 14144-14147</a
36) Frigato, T; VandeVondele, J; Schmidt, B; Schutte, C; Jungwirth, P. 2008 

Ab initio molecular dynamics simulation of a medium-sized water cluster anion: From an interior to a surface-located excess electron via a delocalized state
.
JOURNAL OF PHYSICAL CHEMISTRY A 112 (27): 6125-6133
35) Pieniazek, PA; VandeVondele, J; Jungwirth, P; Krylov, AI; Bradforth, SE. 2008

Electronic structure of the water dimer cation.
JOURNAL OF PHYSICAL CHEMISTRY A 112 (27): 6159-6170
34) Guidon, M; Schiffmann, F; Hutter, J; VandeVondele, J. 2008

Ab initio molecular dynamics using hybrid density functionals.

JOURNAL OF CHEMICAL PHYSICS 128 (21): 214104
33) Weber, V; VandeVondele, J; Hutter, J; Niklasson, AMN. 2008

Direct energy functional minimization under orthogonality constraints.

JOURNAL OF CHEMICAL PHYSICS 128 (8): 084113
32) Colombo, MC; VandeVondele, J; Van Doorslaer, S; Laio, A; Guidoni, L; Rothlisberger, U. 2008
Copper binding sites in the C-terminal domain of mouse prion protein: A hybrid (QM/MM) molecular dynamics study.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS 70 (3): 1084-1098
31) Schiffmann, F; Hutter, J; VandeVondele, J. 2008

Atomistic simulations of a solid/liquid interface: a combined force field and first principles approach to the structure and dynamics of acetonitrile near an anatase surface.
JOURNAL OF PHYSICS-CONDENSED MATTER 20 (6): 064206
30) Leenders, EJM; VandeVondele, J; Bolhuis, PG; Meijer, EJ. 2007

Solvation of p-coumaric acid in water
.
JOURNAL OF PHYSICAL CHEMISTRY B 111 (48): 13591-13599
29) VandeVondele, J; Hutter, J. 2007
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases.
JOURNAL OF CHEMICAL PHYSICS 127 (11): 114105
28) VandeVondele, J; Ayala, R; Sulpizi, M; Sprik, M. 2007
Redox free energies and one-electron energy levels in density functional theory based ab initio molecular dynamics.

JOURNAL OF ELECTROANALYTICAL CHEMISTRY 607 (1-2): 113-120
27) VandeVondele, J; Sulpizi, M; Sprik, M. 2007
Electron transfer properties from atomistic simulations and density functional theory
.
CHIMIA 61 (4): 155-158
26) Sulpizi, M; Raugei, S; VandeVondele, J; Carloni, P; Sprik, M. 2007
Calculation of redox properties: Understanding short- and long-range effects in rubredoxin.

JOURNAL OF PHYSICAL CHEMISTRY B 111 (15): 3969-3976
25) Costanzo, F; Sulpizi, M; Vandevondele, J; Della Valle, RG; Sprik, M. 2007

Ab initio molecular dynamics study of ascorbic acid in aqueous solution.
MOLECULAR PHYSICS 105 (1): 17-23
24) VandeVondele, J; Sulpizi, M; Sprik, M. 2006
From solvent fluctuations to quantitative redox properties of quinones in methanol and acetonitrile.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 45 (12): 1936-1938
23) VandeVondele, J; Lynden-Bell, R; Meijer, EJ; Sprik, M. 2006
Density functional theory study of tetrathiafulvalene and thianthrene in acetonitrile: Structure, dynamics, and redox properties.
JOURNAL OF PHYSICAL CHEMISTRY B 110 (8): 3614-3623
22) McGrath, MJ; Siepmann, JI; Kuo, IFW; Mundy, CJ; VandeVondele, J; Hutter, J; Mohamed, F; Krack, M. 2006

Simulating fluid-phase equilibria of water from first principles.
JOURNAL OF PHYSICAL CHEMISTRY A 110 (2): 640-646
21) McGrath, MJ; Siepmann, JJ; Kuo, IFW; Mundy, CJ; VandeVondele, J; Hutter, J; Mohamed, F; Krack, M. 2005
Isobaric-isothermal Monte Carlo simulations from first principles: Application to liquid water at ambient conditions.
CHEMPHYSCHEM 6 (9): 1894-1901
20) McGrath, MJ; Siepmann, JI; Kuo, IFW; Mundy, CJ; VandeVondele, J; Sprik, M; Hutter, E; Mohamed, F; Krack, M; Parrinello, M. 2005
Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles.
COMPUTER PHYSICS COMMUNICATIONS 169 (1-3): 289-294
19) VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; Hutter, J. 2005
QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach.
COMPUTER PHYSICS COMMUNICATIONS 167 (2): 103-128
18) [cover] VandeVondele, J; Sprik, M. 2005

A molecular dynamics study of the hydroxyl radical in solution applying self-interaction-corrected density functional methods.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7 (7): 1363-1367
17) VandeVondele, J; Mohamed, F; Krack, M; Hutter, J; Sprik, M; Parrinello, M. 2005
The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water.
JOURNAL OF CHEMICAL PHYSICS 122 (1): art. no.-014515
16) Kuo, IFW; Mundy, CJ; McGrath, MJ; Siepmann, JI; VandeVondele, J; Sprik, M; Hutter, J; Chen, B; Klein, ML; Mohamed, F; Krack, M; Parrinello, M. 2004

Liquid water from first principles: Investigation of different sampling approaches.
JOURNAL OF PHYSICAL CHEMISTRY B 108 (34): 12990-12998
15) Laio, A; Gervasio, FL; VandeVondele, J; Sulpizi, M; Rothlisberger, U. 2004
A variational definition of electrostatic potential derived charges.
JOURNAL OF PHYSICAL CHEMISTRY B 108 (23): 7963-7968
14) [cover] Rohrig, UF; Frank, I; Hutter, J; Laio, A; VandeVondele, J; Rothlisberger, U. 2003
QM/MM Car-Parrinello molecular dynamics study of the solvent effects on the ground state and on the first excited singlet state of acetone in water.
CHEMPHYSCHEM 4 (11): 1177-1182
13) Sulpizi, M; Laio, A; VandeVondele, J; Cattaneo, A; Rothlisberger, U; Carloni, P. 2003
Reaction mechanism of caspases: Insights from QM/MM Car-Parrinello simulations.
PROTEINS-STRUCTURE FUNCTION AND GENETICS 52 (2): 212-224
12) Magistrato, A; DeGrado, WF; Laio, A; Rothlisberger, U; VandeVondele, J; Klein, ML. 2003
Characterization of the dizinc analogue of the synthetic diiron protein DF1 using ab initio and hybrid quantum/classical molecular dynamics simulations.
JOURNAL OF PHYSICAL CHEMISTRY B 107 (17): 4182-4188
11) VandeVondele, J; Hutter, J. 2003
An efficient orbital transformation method for electronic structure calculations.
JOURNAL OF CHEMICAL PHYSICS 118 (10): 4365-4369
10) Laio, A; VandeVondele, J; Rothlisberger, U. 2002

D-RESP: Dynamically generated electrostatic potential derived charges from quantum mechanics/molecular mechanics simulations.
JOURNAL OF PHYSICAL CHEMISTRY B 106 (29): 7300-7307
9) VandeVondele, J; Rothlisberger, U. 2002
Accelerating rare reactive events by means of a finite electronic temperature.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 124 (27): 8163-8171
8) Laio, A; VandeVondele, J; Rothlisberger, U. 2002
A Hamiltonian electrostatic coupling scheme for hybrid Car-Parrinello molecular dynamics simulations.
JOURNAL OF CHEMICAL PHYSICS 116 (16): 6941-6947
7) Colombo, MC; Guidoni, L; Laio, A; Magistrato, A; Maurer, P; Piana, S; Rohrig, U; Spiegel, K; Sulpizi, M; VandeVondele, J; Zumstein, M; Rothlisberger, U. 2002

Hybrid QM/MM Car-Parrinello simulations of catalytic and enzymatic reactions.
CHIMIA 56 (1-2): 13-19
6) VandeVondele, J; Rothlisberger, U. 2002
Canonical adiabatic free energy sampling (CAFES): A novel method for the exploration of free energy surfaces.
JOURNAL OF PHYSICAL CHEMISTRY B 106 (1): 203-208
5) VandeVondele, J; Magistrato, A; Rothlisberger, U. 2001
Cis-trans isomerization in triply-bonded ditungsten complexes: A multitude of possible pathways.
INORGANIC CHEMISTRY 40 (23): 5780-5786
4) VandeVondele, J; Rothlisberger, U. 2001
Estimating equilibrium properties from non-Hamiltonian dynamics.
JOURNAL OF CHEMICAL PHYSICS 115 (17): 7859-7864
3) Magistrato, A; VandeVondele, J; Rothlisberger, U. 2000
Three- and four-center trans effects in triply bonded ditungsten complexes: An ab initio molecular dynamics study of compounds with stoichiometry W2Cl4(NHEt)(2)(PMe3)(2).

INORGANIC CHEMISTRY 39 (24): 5553-5560
2) VandeVondele, J; Rothlisberger, U. 2000

Efficient multidimensional free energy calculations for ab initio molecular dynamics using classical bias potentials.
JOURNAL OF CHEMICAL PHYSICS 113 (12): 4863-4868
1) VandeVondele, J; De Vita, A. 1999

First-principles molecular dynamics of metallic systems.
PHYSICAL REVIEW B 60 (19): 13241-13244

Book chapters

3) Schütt O; Messmer P; Hutter J; VandeVondele J
GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory in Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics (eds R. C. Walker and A. W. Götz), John Wiley and Sons, Ltd, Chichester, UK.
2)
Pousa C; Hutter J; VandeVondele J; 2014
Improving Communication Performance of Sparse Linear Algebra for an Atomistic Simulation Application
Advances in Parallel Computing: Volume 25: Parallel Computing: Accelerating Computational Science and Engineering (CSE). pp 405-414 M. Bader et al. (Eds.) IOS Press.
1)
VandeVondele J.; Iannuzzi M.; Hutter J. 2006

Large Scale Condensed Matter Calculations using the Gaussian and Augmented Plane Waves Method in Computer Simulations in Condensed Matter Systems: From Materials to Chemical Biology
Volume 1, 287-314. Lecture notes in physics, Volume 703, M. Ferrario, G. Ciccotti, K. Binder (Eds.).
 

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